Council on Undergraduate Research

Undergraduate Research Highlights

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Undergraduate Research Highlights

Chemistry Highlights

Total Listing: 166 (Listed by the order of record adding time, Descending)

( 1 )

Recorded at: 9/29/2017
Title N-(3-Trimethylsilyl)Propargyl Amino Esters via Reductive Amination.
Citation Tetrahedron Letters, 2017; 58: 12:1230–1232, O'Toole TM, Graham KG, Jones TN.. College of St. Benedict/St. John's University
Description This work provides ready access to N-(3-trimethylsilyl)propargyl amino esters via reductive amination in good to excellent yields. Esters of all 20 naturally occurring amino acids and phenylglycine were studied. Propargylation was observed for all amino esters except for that derived from cysteine. A highlight of this work is that no additional protecting groups were required for amino esters possessing nucleophilic side chains.
Faculty Kate Graham and T. Nicholas Jones are associate professors of chemistry.
Student Thomas O'Toole completed this work as part of the 2015 Summer Chemistry Department Undergraduate Research Program at CSB/SJU. O'Toole plans to begin medical school in fall 2017.
Funding This work was funded by the CSB/SJU Undergraduate Research Program and the Abbot John Klassen Research Fund.

( 2 )

Recorded at: 9/29/2017
Title Implications of the Final Ring Closure to 10b-aza-10c-Borapyrene for Aryl–Alkyne Ring-Closing Mechanisms.
Citation Canadian Journal of Chemistry., 2017; 95: 4:357-362, Jaye JA, Gelinas BS, McCormick GM, Fort EH. University of St. Thomas
Description Through a combined computational and isotopic labeling study the aryl–alkyne ring closure of the azaborine containing 4-ethynyl-4a-aza-4b-boraphenanthrene was found to proceed via an alternate mechanism than that of its hydrocarbon analog. This catalyst-free reaction proceeds at modest reaction conditions compared with traditional pyrolytic synthetic methods and holds promise for the efficient construction of fused ring systems containing azaborine functional groups.
Faculty Eric H. Fort is an associate professor of chemistry.
Student Joseph Jaye is enrolled in a doctoral program in chemistry at UCLA, and Benjamin Gelinas is enrolled in a doctoral program in food chemistry at Ohio State University. Grant McCormick will be attending University of Nebraska's College of Medicine in fall 2017.
Funding This work was supported, by the University of St. Thomas, the University of St. Thomas Grants and Research Office, and the donors of the American Chemical Society Petroleum Research Fund.

( 3 )

Recorded at: 9/29/2017
Title Synthesis and Spectroscopic Properties of a Series of Novel 2-aryl-3-phenyl-2,3-dihydro-4H-1,3-benzothiazin-4-ones
Citation ARKIVOC., 2016; 2016: 6:122-143, Silverberg LJ, Tierney J, Pacheco C, Lagalante A, Bachert JT, Bayliff JA, Bendinsky RV, Cali AS, Chen L, Cooper AD, Minehan MJ, Mroz CR, Noble DJ, Weisbeck AK, Xie Y, Yang Z.. Pennsylvania State University, Schuylkill campus
Description Compounds with a 2,3-dihydro-4H-1,3-benzothiazin-4-one scaffold have shown a wide range of bioactivity. In the present study, a series of thirteen novel 2-aryl-3-phenyl-2,3-dihydro-4H-1,3-benzothiazin-4-ones was prepared at room temperature by T3P-mediated cyclization of N-phenyl-C-aryl imines with thiosalicylic acid. The spectral and physical properties were studied, and are reported and discussed.
Faculty Lee Silverberg is an associate professor of chemistry at Penn State Schuylkill. John Tierney is a professor of chemistry at Penn State Brandywine. Carlos Pacheco is an NMR spectroscopist at Penn State University Park. Anthony Lagalante is a professor of chemistry at Villanova University.
Student Joshua Bachert is pursuing a bachelor’s degree in mechanical engineering at Penn State Harrisburg. J. Austin Bayliff is a project engineer at Pratt and Whitney in Hartford. Ryan Bendinsky is a field service engineer at Agilent Technologies in Aberdeen, MD. Aaron Cali is a mechanical systems designer at H. T. Lyons in Fogelsburg, PA. Liuxi Chen is enrolled at Penn State as an undergraduate. Avril Cooper is enrolled in a public health certificate program and is in the process of applying to medical school. Michael Minehan is pursuing a master’s degree in biomedical engineering at Cornell University. Caitlin Mroz is studying biology at Penn State, where she works digitizing insect specimens at the Frost Entomological Museum. Duncan Noble is a biology major at Penn State Schuylkill. Alex Weisbeck is still an undergraduate student at Penn State. Yiwen Xie recently graduated from Penn State and plans to work in China. Ziwei Yang is currently enrolled in an undergraduate program in biochemistry at Penn State University Park.
Funding Funding was provided by Penn State Schuylkill and SP Controls, Inc.

( 4 )

Recorded at: 7/24/2017
Title One Lump or Two? A Plurality of Pathways in Gold(III)-Catalyzed Cyclization Transforming Propargyl Acetates to a Carene-like Bicyclo[4.1.0]heptane
Citation Organometallics, 2017; 36: 4:920-926. doi: 10.1021/acs. organomet.6b00946. Hines JM, Eason JJ, Siebert MR. Missouri State University
Description The bicyclo[4.1.0]heptane substructure, featured in a number of natural products, is economically formed via gold(III)-mediated cycloisomerization. We used quantum chemical calculations to evaluate multiple pathways that gold(III) could take in the creation of the final product. We found that two pathways are very close in energy, which in terms of conventional undergraduate curriculum, would make them difficult to differentiate between. However, relative turnover frequency calculations indicate that a single (cyclization first) pathway dominates.
Faculty Matthew R. Siebert is an assistant professor in the Department of Chemistry. Jeremy Hines is nearing completion of a master’s degree and is seeking admission to a PhD program.
Student Jesse Eason received her bachelor's degree from Missouri State University in spring 2014 and works as a technical writer. Jeremy Hines is nearing completion of a master's degree and is seeking admission to a PhD program.
Funding This work is supported by XSEDE (grant number TG-CHE150070) as well as Missouri State University's Graduate College; College of Natural and Applied Sciences; and the Department of Chemistry.

( 5 )

Recorded at: 7/24/2017
Title Multi-Scale Assembly of Polythiophene-Surfactant Supramolecular Complexes for Charge Transport Anisotropy
Citation Macromolecules, 2017; 50: 1047-1055. doi: 10.1021/acs. macromol.6b02416. Bilger D, Sarkar A, Danesh C, Gopinadhan M, Braggin G, Figueroa J, Pham TV, Chun D, Rao Y, Osuji CO, Stefik M, Zhang SJ. California Polytechnic State University-San Luis Obispo
Description The present study examined multiscale assembly of poly(3-alkylthiophene)s complexed with various alkyl-chain surfactant architectures in dilute and concentrated solutions. In dilute solutions, the complexes undergo a coil-to-rod transition with an intramolecular mechanism. In concentration solutions, the complexes exhibit an isotropic-to-liquid crystal transition yielding hexagonally ordered microstructures. The sheared films from liquid crystalline phases display four times faster charge transport along the backbone alignment direction than the perpendicular direction.
Faculty Shanju Zhang is an assistant professor of chemistry.
Student David Bilger is a senior, Jose Figueroa is a junior, Danielle Chun is a senior, and Thanh Vy Pham is a visiting student in the Department of Chemistry and Biochemistry at California Polytechnic State University–San Luis Obispo. Morgan Stefik is an assistant professor and Amrita Sarkar is a graduate student in the Department of Chemistry and Biochemistry at the University of South Carolina. Cameron Danesh is pursuing doctoral study at the University of California at Los Angeles, Gregory Braggin is working at LAM Research Corp., and Yashas Rao is a research assistant at the SLAC National Accelerator Laboratory. Chinedum O. Osuji is associate professor of chemical and environmental engineering and Manesh Gopinadhan is an associate research scientist at Yale University.
Funding The research was supported by the American Chemical Society Petroleum Research Fund.

( 6 )

Recorded at: 7/24/2017
Title Evaluation of a Flipped, Large-Enrollment Organic Chemistry Course on Student Attitude and Achievement.
Citation Journal of Chemical Education, 2016; 12: 93:1972–1983. doi:10.1021/acs.jchemed.6b00367. Mooring, SR, Mitchell, C, Burrows, NL. Georgia State University
Description The study examined students’ attitude and achievement in a large enrollment, flipped organic chemistry courses. The results showed that there was a statistically significant improvement in A and B grades and a decrease in failure/withdrawal rates for the flipped course. The results showed a statistically significant increase in students’ emotional satisfaction and intellectual accessibility for the flipped course compared to those for traditional lecture courses. This work demonstrates that the flipped course model can be adopted for challenging, large-enrollment courses.
Faculty Suazette Mooring is an assistant professor of chemistry
Student Chloe Mitchell was a voluntary undergraduate researcher from 2014 to 2016, working on this particular study in 2016. She is currently a medical student at Mercer University. Nikita L. Burrows earned her PhD in chemistry from Georgia State University in 2017.
Funding The research was funded by the University System of Georgia, Complete College Georgia STEM Innovation Grant, which was awarded to Mooring.

( 7 )

Recorded at: 4/6/2017
Title Binding Thermodynamics of Diclofenac and Naproxen with Human and Bovine Serum Albumins: A Calorimetric and Spectroscopic Study
Citation The Journal of Chemical Thermodynamics, 2016; 103: 299-309, Bou-Abdallah F, Sprague SE, Smith BM, Giffune TR. State University of New York at Potsdam
Description Serum albumins are ubiquitous proteins able to bind a variety of exogenous and endogenous ligands, including hydrophobic pharmaceuticals. Drug binding to serum albumin provides important pharmacological information and influences drug solubility, efficacy, biological distribution, and excretion. Here, the binding thermodynamics of two nonsteroidal anti-inflammatory drugs (Diclofenac and Naproxen) to bovine and human serum albumins were studied by isothermal titration calorimetry, fluorescence spectroscopy and differential scanning calorimetry. The calorimetric and spectroscopic data presented herein provided insights into the nature of these protein-drugs interactions. Such studies might offer useful information in future drug discovery studies.
Faculty Fadi Bou-Abdallah is an associate professor of chemistry at SUNY Potsdam.
Student Sam Sprague graduated from SUNY Potsdam in 2015 and is enrolled in the 3/2 chemistry engineering program at Clarkson University, Britannia Smith is a senior at SUNY Potsdam who is completing her BS degree in biology, and Thomas Giffune is a triple major graduate (biology, chemistry, and physics) from SUNY Potsdam and has been offered a job at the Combat Systems Safety Branch at Naval Surface Warfare Center, Dahlgren Division, VA. They all worked on the project in 2015 for research credits.
Funding This work was supported by NSF (NSF MRI Award # 0921364 to FBA) and by the Cottrell College Science Award (ID # 7892) from Research Corporation (to FBA).

( 8 )

Recorded at: 4/6/2017
Title Crumple: An Efficient Tool to Explore Thoroughly the RNA Folding Landscape
Citation Methods Mol. Biol., 2016; 1490:1-14, Guerra I, Schroeder SJ. University of Oklahoma
Description This paper presents a practical user guide for Crumple, a program that computes a combinatorially complete set of non-pseudoknotted RNA structures for an input RNA sequence. The program output provides a foundation for hypothesis-driven research on viral RNA structure and function. The program is unique in its ability to incorporate experimental constraints from cryoelectron microscopy, crystallography, and in vitro evolution data. The development of Crumple has been a long-term ongoing undergraduate programming project in the Schroeder lab. A team of undergraduate programmers continues to work with the Oklahoma Supercomputing Center for Education and Research to parallelize the next-generation software for these RNA folding computations.
Faculty Susan Schroeder is an associate professor in the Departments of Chemistry and Biochemistry, and Microbiology and Plant Biology.
Student Ivan Guerra is a senior computer science major and received the Hypercube Award in the Department of Chemistry and Biochemistry in recognition of his outstanding research contributions. Guerra continues to conduct research through an internship program with Northrup Grumman and plans to graduate in spring 2017.
Funding Guerra's sophomore research project was supported by the Louis Stokes Alliance for Minority Participation in Oklahoma. An NSFCAREER award also supported this undergraduate project.

( 9 )

Recorded at: 12/21/2016
Title Effects of Solution-Based Fabrication Conditions on Morphology of Lead Halide Perovskite Thin Film Solar Cells
Citation Advances in Materials Science and Engineering., 2016; 2016: Barnett JL, Cherrette VL, Hutcherson CJ, So MC. California State University Chico
Description We presented a critical review of the effects of processing conditions on the morphology of methylammonium lead iodide perovskite solar cells. Although difficult to decouple from synthetic and film formation effects, a single morphological feature, specifically grain size, has been evidently linked to the photovoltaic performance of this class of solar cells. In this work, we discuss experimental aspects of optimizing the (a) temperature and time of annealing, (b) spin-coating parameters, and (c) solution temperature of methylammonium iodide (MAI) solution.
Faculty Monica C. So is an assistant professor of chemistry.
Student Jeremy L. Barnett is double majoring in chemistry and biochemistry. Vivien L. Cherrette is completing her BS in chemistry and minor in mathematics, whereas Connor J. Hutcherson is majoring in chemistry. All three students contributed equally to the review during spring 2016 for independent research and plan on applying to graduate programs in fall 2016.
Funding Support was provided by California State University Chico start-up funds.

( 10 )

Recorded at: 9/28/2016
Title Poly(3-hexylthiophene) Films Prepared Using Binary Solvent Mixtures
Citation Journal of Polymer Science Part B: Polymer Physics, 2016; 54: 6:624-638, Gordon MP, Lloyd LT, Boucher DS. College of Charleston
Description Binary solvent mixtures can be exploited to induce the hierarchical assembly of poly(3-hexylthiophene) (P3HT) in the liquid phase, but, to date, the impact that the attributes of liquid phase P3HT aggregates and solvent mixtures have on the morphology of P3HT films have only been partially scrutinized. A detailed study of the assembly of P3HT in three different binary solvent mixtures using absorbance spectroscopy and dynamic light scattering was conducted. Complimentary optical and atomic force microscopic techniques revealed an array of distinct morphologies in films cast from the P3HT dispersions under different solvent evaporation conditions.
Faculty David Boucher is an assistant professor of physical chemistry
Student Madeleine Gordon undertook this work as her senior-year independent research project. She is currently a SULI intern at the Molecular Foundry at Lawrence Berkeley National Laboratory and in the process of applying to graduate programs. Lawson Lloyd worked on the project as the topic of his senior thesis and he is currently pursuing his PhD in chemistry at the University of Chicago.
Funding The research was supported by the College of Charleston Office of Undergraduate Research and Creative Activities and the Howard Hughes Medical Institute, Pre-College and Undergraduate Science Education Program.

( 11 )

Recorded at: 9/28/2016
Title Rapid One-pot Synthesis of Cycloheptatriene-phosphonium Derivatives
Citation Tetrahedron Letters, 2015; 56: 46:6319–6322, Kruse S, Hurst S.. Northern Arizona University
Description The research was focused on making a series of bi-dentate phosphonium complexes. Three were synthesized successfully using different bridged phosphines, which were reacted with tropylium to form a bidentate system. These reactions were all easy to perform and had high yield. With these complexes already made, future research can be focused on making palladium-based derivatives to be used in catalysis.
Faculty Dr. Stephanie Hurst is an associate professor of inorganic chemistry.
Student Kruse recently graduated with a BS in chemistry and is in the process of applying to graduate programs.
Funding This research was supported by the American Chemical Society Petroleum Research Fund (ACS-PRF Grant # 51546-UR3).

( 12 )

Recorded at: 9/22/2016
Title Bifunctional Hydrophobic Ionic Liquids: Facile Synthesis by Thiol-ene “Click” Chemistry
Citation Green Chemistry, 2016; 00: Sanchez Zayas M, Gaitor JC, Nestor ST, Minkowicz S, Sheng Y, Mirjafari A.. Florida Gulf Coast University
Description We describe the facile, robust, and orthogonal fabrication of a structurally comprehensive library of hydrophobic trimethoxysilyl-functionalized ionic liquids with C7-C15 thioether spacer, using thiol-ene “click” chemistry. The synthesized ionic liquids displayed very low glass transition temperatures and high thermal stability, and were hydrophobic in character. The ability to serve as surface coating agents was tested by immobilizing them on the surface of iron oxide supermagnetic nanoparticles and the organic loading were quantified.
Faculty Arsalan Mirjafari is an assistant professor of chemistry at FGCU.
Student Manuel Sanchez Zayas is the first author who was worked on this project for two years. He received the Sheffield Scholarship. He will begin his graduate education at UC Santa Barbara in fall 2016. Jamie Gaitor, Stephen Nestor, and Samuel Minkowicz are still undergraduate students at FGCU, and they will graduate next year.
Funding This research was supported by the Alice and Karl Sheffield Scholarship.

( 13 )

Recorded at: 9/22/2016
Title Carbon Nanodots as Molecular Scaffolds for Development of Antimicrobial Agents
Citation Bioorganic and Medicinal Chemistry Letters, 2016; 26: 1745–1749, Ngu-Schwemlein M, Chin SF, Hileman R, Drozdowski C, Upchurch C, Hargrove A. Winston-Salem State University
Description This article examines the potential of carbon nanodots (CNDs) as a molecular scaffold for enhancing the antimicrobial activities of small dendritic poly(amidoamines) (PAMAM). Transmission electron microscopy, infrared and fluorescence spectroscopy analyses showed that starch derived carbon nanodots are readily polyamidated. These PAMAM coated carbon nanodots exhibit significant in vitro antimicrobial properties, and they show synergistic effect in combination with tetracycline or colistin against some resistant bacteria.
Faculty Maria Ngu-Schwemlein is a professor of chemistry.
Student Chris Drozdowski graduated as a chemistry major in May 2015 and participated in this research during his senior year as a research assistant. He is currently employed at OriginLab Corp., Northampton. April Hargrove participated in this research study in summer 2014 under a summer undergraduate research experience (SURE) program. She is currently pursuing her master’s degree at LSU-Shreveport.
Funding This research is supported by an NIH SC3 grant (1SC3GM088134) and an AAAS Women in international research collaboration grant. An NSF HBCU-UP grant as awarded to Maria.

( 14 )

Recorded at: 9/22/2016
Title Crystal Structure of ethyl 2-phenyl-4-(prop-2-yn-1-yloxy)-5,6,7,8-tetrahydropyrido[40,30:4,5]thieno[2,3-d]pyrimidine-7-carboxylate
Citation Acta Cryst., 2015; 71: o836–o837, Akkurt M, Smolenski VA, Mohamed SK, Jasinski JP, Ahmed EK, Albayati MR.. Keene State College
Description This is one of two papers that report the crystal structures of two new thiazole-containing compounds which are known to display biological activity.
Faculty Jerry Jasinski is a professor of chemistry at Keene State College.
Student Victoria Smolenski was a junior chemistry major who all participated in this research project during the 2014-2015 academic year for independent study credit and in summer 2015 through funding from the BEST program (Building Excellence in Science and Technology at Keene State College). Victoria is currently finishing up her senior-year studies and is applying to graduate programs.
Funding This research was supported by the BEST Grant (Building Excellence in Science and technology at Keene State College).

( 15 )

Recorded at: 9/22/2016
Title Diruthenium Tetracarbonyl Sawhorse Complexes Bearing N-heterocyclic Carbene and Phosphine Ligands: Synthesis, Structural Characterization, and Catalytic Activity
Citation Journal of Organometallic Chemistry, 2016; 802: 1-8, Rohrabaugh Jr. TN, Doverspike JC, Geib SJ, Sawyer ED, Stibbard MR, Malosh TJ.. University of Pittsburgh Johnstown
Description This article describes the synthesis and characterization of three novel, and two previously reported, diruthenium(I) organometallic complexes. The characterization of the new compounds includes their solid-state structures, which were obtained through a collaboration with the University of Pittsburgh X-Ray Diffraction Facility. All five diruthenium(I) compounds were assessed toward their ability to catalyze the isomerization of primary alkenes. One of the novel complexes was an exceptionally active catalyst. Correlations were found between catalytic activity and solid-state structural features. Additionally, the five complexes were modeled, using Density Functional Theory, to elucidate their optimal gas phase geometries.
Faculty Thomas J. Malosh is an assistant professor in the Department of Chemistry at the University of Pittsburgh Johnstown.
Student Thomas N. Rohrabaugh Jr. is a Pittsburgh Johnstown 2013 BS chemistry graduate. Thomas is pursuing a doctorate in chemistry at the Ohio State University. Joshua C. Doverspike is a Pittsburgh Johnstown 2015 BS chemistry graduate. Joshua is pursuing a doctorate in chemistry at the University of Michigan, Ann Arbor. Evan D. Sawyer is a Pittsburgh Johnstown 2014 BS chemistry graduate. Evan is employed at Westmoreland Mechanical Testing and Research. Mitchell R. Stibbard is a Pittsburgh Johnstown 2015 BS biochemistry graduate. Mitchell is employed at PPG Industries, Inc. All student authors participated in this project for independent study credit.
Funding This research was supported internally by the Mentorship Fund for Faculty-Student Scholarship, Research, and Creative Activity.

( 16 )

Recorded at: 3/7/2016
Title Can sunscreen give you skin cancer? Monitoring the TiO2-catalyzed photogeneration of H2O2 using the luminol/horseradish peroxidase chemiluminescence assay.
Citation Journal of Undergraduate Chemistry Research, 2014; 13: 3:40-44, Silverstein TP, Hansen K, Zimmerman, A. Willamette University
Description TiO2, an ingredient in sunscreen, also catalyzes the photogeneration of toxic oxygen free radicals. We exposed aqueous suspensions to long wavelength UV light: after 3 hours, TiO2 suspensions contained 37 µM H2O2 whereas controls had 16 µM. The first order rate constant for H2O2 generation was the same in both samples (0.010 min-1), but the maximum extent of reaction was higher with TiO2 (45 vs. 21 µM). This is of some concern because H2O2 concentrations above 5 µM have been shown to damage DNA.
Faculty Todd Silverstein is a professor of chemistry and biochemistry
Student Both Katie Hansen (2014) and Andrew Zimmerman (2009) performed this research as part of their senior thesis project. Katie is currently a research technician at nanoString Technologies in Seattle, WA, and Andrew is an Emergency Medical Technician in Phoenix, AZ.
Funding Funding for this work came from the departmental budget for undergraduate research.

( 17 )

Recorded at: 3/7/2016
Title Conformation of a flexible polymer in explicit solvent: Accurate solvation potentials for Lennard-Jones chains
Citation J. Chem. Phys., 2015; 143: 204901:1-12, Taylor MP, Ye Y, and Adhikari SR.. Hiram College
Description In this work we study how the size and shape of a flexible polymer chain in solution changes in response to variations in solvent density and temperature. We use a rigorous theoretical approach to map the polymer-in-solvent system to a much simpler polymer-only system with a set of interaction potentials that exactly reproduce the effects of solvent. This approach greatly reduces the computational complexity of the polymer-in-solvent problem, allowing us to study conformational transitions of macromolecules (such as proteins) in a dense solvent environment.
Faculty Mark P. Taylor is an associate professor of physics.
Student Shishir Adhikari and Yuting Ye, both physics majors, worked on this project as summer research assistants and for their senior capstone experiences. Shishir is currently in a doctoral program in physics at Case Western Reserve University and Yuting is a medical student at Washington University.
Funding The work was funded by an RUI grant from the National Science Foundation, Division of Materials Research.

( 18 )

Recorded at: 3/7/2016
Title Integrative Biological Chemistry Program Includes The Use Of Informatics Tools, GIS And SAS Software Applications
Citation Contemporary Issues in Education Research (CIER), 2015; 8: 3:193-214, D'Souza MJ, Kashmar RJ, Hurst K, Fiedler F, Gross, CE, Deol JK, Wilson A. Wesley College
Description Wesley College revised its baccalaureate biological chemistry program requirements to include a one-semester Physical Chemistry for the Life Sciences course and project-based experiential learning courses using instrumentation, data-collection, data-storage, statistical-modeling analysis, visualization and computational techniques. Open-sourced georeferenced census, health and health disparity data were coupled with GIS and SAS tools to develop use-cases for chronic adult obesity where income, poverty status, health insurance coverage, education, and age were categorical variables. For the State of Delaware, age and educational attainment were found to be limiting obesity risk-factors in its adult population.
Faculty Malcolm D'Souza is professor of chemistry & associate dean. Richard Kashmar is professor of chemistry. Kent Hurst is visting professor of environmental science. Frank Fiedler is associate professor of mathematics & chair.
Student Catherine Gross is a student in the MAT STEM program at Wesley College. Jasbir Deol is a graduate student at Temple University School of Pharmacy. Alora Wilson is at the University of Maryland Eastern Shore School of Pharmacy.
Funding NIH-NIGMS IDeA Award (P20GM103446); a NSF EPSCoR Award (IIA-1301765); a NSF ARRA Award (NSF ARI R2 0960503); a NSF S-STEM grant (NSF DUE 1355554); and the State of Delaware (DEDO).

( 19 )

Recorded at: 3/7/2016
Title Epoxide-Assisted Alumina Aerogels by Rapid Supercritical Extraction.
Citation Journal of Non-Crystalline Solids., 2015; 426: 141-149, Juhl SJ, Dunn NJH, Carroll MK, Anderson AM, Bruno BA, Madero JE, Bono Jr MS.. Union College, NY
Description In this work, alumina aerogels were prepared via epoxide-assisted gelation followed by rapid supercritical extraction, and characterized by a variety of spectroscopic and surface analysis methods. Surface areas as high as 790 m^2/g and densities as low as 0.05 g/mL were achieved for the alumina aerogels. Preliminary catalytic testing indicates that these materials have moderate ability to catalyze reactions of interest in automotive pollution mitigation.
Faculty Mary K. Carroll is a Professor of Chemistry, Ann M. Anderson is the Agnes S. MacDonald Professor of Mechanical Engineering, and Bradford A. Bruno is a Professor of Mechanical Engineering.
Student Stephen J. Juhl (BS, Chemistry, 2012) worked on this project during summer 2011 and for his senior thesis. Steve is a Chemistry graduate student at Penn State. Nicholas J. H. Dunn (BS, Chemistry, 2011) contributed to this research during summer 2010 and for his senior thesis. Nick is a Chemistry doctoral student at Penn State. José E. Madero (BSME, 2012) contributed to this research as a summer 2012 undergraduate researcher, and as a postgraduate researcher in 2013. José is in the Mechanical Engineering graduate program at Washington University St. Louis. Michael S. Bono, Jr. (BSME, 2009) worked on this research for his senior thesis project. He earned a PhD in ME from Cornell and is currently a postdoc at MIT.
Funding This research was supported by the National Science Foundation (CHE-9847901 and DMR-1206631), and through Union’s Summer Research Fellowship, Faculty Research Fund, Student Research Grant, and Presidential Green Grant Programs.

( 20 )

Recorded at: 3/7/2016
Title Efficient bromination of naphthalene dianhydride and microwave assisted synthesis of core-brominated naphthalene diimides
Citation Synthetic Communications., 2015; 45: 1127-1136, Thompson AC, Grimm HM, Gray Bé A, McKnight KJ, Reczek JR.. Denison University
Description This paper presents a highly efficient method for the synthesis of core-brominated naphthalene diimides (cNDIs) from naphthalene dianhydride (NDA). The NDA bromination can be monitored using 1H NMR spectroscopy, allowing for optimization of the Br-NDI product ratios. In addition, the imidization of the Br-NDA mixture is greatly enhanced using microwave synthesis techniques. Together, these methods afford key brominated cNDI compounds in yields almost doubling those currently reported in the literature, with unprecedented consistency.
Faculty Joseph Reczek is an associate professor of Chemistry and Biochemistry.
Student Annelise Thompson is in a doctoral program in Chemistry at Cal Tech. Haley Grim is in a doctoral program in Chemistry at Pitt. Ariana Gray Bé will be attending a Graduate program in Chemistry at Northwestern starting in the Fall of 2015. Keenan McKnight is attending a program in Nursing at Case Western.
Funding This work was supported by the National Science Foundation and the ACS Petroleum Research Fund.

( 21 )

Recorded at: 3/7/2016
Title Mercury emissions from soil following the loss of forest cover in the United States and Brazil
Citation Atmospheric Environment, 2014; 96: 423-429, Carpi, A., Fostier, A.H., Santos, J.C., Gittings, M., Orta, O.R.. John Jay College, CUNY
Description Article explores the role that deforestation plays in the global mercury cycle. Mercury, a toxic and persistent pollutant, is emitted by a number of anthropogenic and natural sources. While previous research had identified the role that forest fires play in the release of mercury to the environment, this is the first study to show that mercury continues to be emitted to the atmosphere by soil surfaces post-deforestation. As such, this article provides an important link in the chain of research examining and catalyzing a reduction in mercury use.
Faculty Anthony Carpi is a professor of environmental chemistry
Student Olivia Orta. Olivia is a first generation college-student and native New Yorker. She conducted undergraduate research with professor Carpi through John Jay's PRISM research program and continued to work with him after graduating with her Bachelor’s degree. During this post-graduate training period, she took the lead on data analysis for the indicated study - gathering, normalizing, and graphing hundreds of hours of data collected in the field. She conducted all statistical analyses for the study in question, and contributed substantively to the writing of the manuscript. She is now in her third year as a doctoral student in epidemiology at the Harvard School of Public Health.
Funding Funding for the study was provided by a Fulbright Scholarship from the Fulbright program of the U.S. Department of State and by the São Paulo Research Foundation (FAPESP).

( 22 )

Recorded at: 3/7/2016
Title Click chemistry mediated synthesis of bio-inspired phosphonyl-functionalized ionic liquids
Citation Green Chemistry, 2015; 17: 1259-1268, Braun RA, Bradfield JL, Henderson CB, Mobarrez N, Sheng Y, O'Brien RA, Stenson AC, Davis Jr. JH, Mirjafari A. Florida Gulf Coast University
Description This study focuses on the synthesis of a class of novel biologically-inspired ionic liquids coupled with a phosphonate group containing short to long side chains (C3–C11) via the Pudovic reaction. The ionic liquids exhibited very low glass transition temperatures and were hydrophobic in character. This method has the attributes of “click” chemistry with outstanding efficiency, simplicity, yields and regioselectivity. The results of their calcium(II) ligating capability are also presented.
Faculty Arsalan Mirjafari, Assistant Professor of Chemistry
Student Richard A. Braun is applying for the graduate school this year to get his PhD in Chemistry, Joseph L. Bradfield is currently employed Florida Urban Organics in Ft. Myers, FL and Codey B. Henderson is a graduate student at Pen State.
Funding Department of Chemistry and Physics

( 23 )

Recorded at: 3/7/2016
Title Deriving binary phase diagrams for chromonic materials in water mixtures via fluorescence spectroscopy: cromolyn and water
Citation Physical Chemistry Chemical Physics [PCCP]., 2015; 17: 2:1047-1052, Van Hecke, G.R., Karukstis, K.K., Rayermann, S.. Harvey Mudd College
Description The paper reports the first example a new and novel method of determing the binary temperature-composition phase diagram of a chromonic material in water using its intrinsic fluorescence. The results suggest that the binary phase diagrams of other intrinsically fluorescence materials, such as perylene monimide and bisimide derivatives used in organic optoelectronic devices, can be studied in water using the fluorescence approach.
Faculty Gerald R Van Hecke, Donald A Strauss Professor of Chemistry, Department of Chemistry, Harvey Mudd College, Claremont, CA. Kerry K Karukstis, Ray and Mary Ingwersen Professor of Chemistry, Department of Chemistry, Harvey Mudd College, Claremont, CA.
Student Student coauthor: Scott Rayermann conducted the research in the laboratories of Prof Van Hecke and Prof Karukstis during the summer of 2011 as a research associate funded by a NSF RUI grant. Scott is currently a graduate student in chemistry at the University of Washington.
Funding Funding for the project was provided by National Science Foundation grants [CHE-0809440, CHE-1005253 and DUE-9451365].

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Recorded at: 3/7/2016
Title Synthesis, cytotoxicity, DNA interaction and cell cycle studies of trans-diiodophosphine Pt (II) complexes.
Citation Dalton Transactions., 2015; 44: 8:3557-3562, Medrano, A.M., Dennis, S.M., Alvarez-Valdésa, A., Perles, J., Mason, T.M., Quiroga, A. G.. Stevenson University; University of Madrid
Description Platinum complexes, bearing aliphatic amines and phosphine ligands in trans configuration with iodide as leaving groups, were synthesized and characterized. Cell cycle studies of the complexes in six human cell lines were also performed. The complex bearing isopropylamine was demonstrated to be the best candidate, as its cytotoxic activity was comparable to or better than cisplatin. A higher level of interaction of the complexes with DNA was reported as compared to the parent chlorido series.
Faculty Tracey McGregor Mason is an associate professor of Chemistry at Stevenson University. Adoracion Quiroga is a professor titular in Chemistry.
Student Stephen Dennis: junior independent study project, now in graduate school for a MS in Forensic Science; Maria Angeles Medrano: PhD student, Doctoral awarded May 29th 2015.
Funding Stevenson University Funding through an internal School of the Sciences Seed Grant; MINECO: Ministerio de Innovacion y Economia, Spanish Gubernamental Ministry grant: SAF02-SAF2012-34424

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Recorded at: 3/7/2016
Title Outstanding Laser Damage Threshold in Li2MnGeS4 and Tunable Optical Nonlinearity in Diamond-like Semiconductors.
Citation Inorganic Chemistry, 2015; 54: 2809-2819, Brant JA, Clark DJ, Kim YS, Jang JI, Weiland, A, Aitken JA. Duquesne University
Description In this work, the wide optical clarity windows, large regions of phase matchability and strong second-order nonlinearity were revealed for several diamond-like semiconductors. This work shows that, not only are these diamond-like semiconductors highly promising for infrared nonlinear optical applications, the properties that are key to nonlinear optical applications can be tuned by varying the chemical composition of the materials.
Faculty Jennifer A. Aitken is an Associate Professor in the Department of Chemistry and Biochemistry at Duquesne University
Student Ashley Weiland just finished her sophomore year as a chemistry major at Duquesne University. She carried out this research in the summer and the fall semester of 2014. In the summer, Ashley was a Bayer Scholar and her summer research stipend was funded by Bayer MaterialScience. During the fall semester, Ashley was a volunteer researcher.
Funding AshleyWeiland’s stipend was funded by Bayer MaterialScience and the funding for all of the reagents used in this project was provided by the National Science Foundation under Grant no. DMR-1201729.

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Recorded at: 3/7/2016
Title Fast Lithium Ion Conduction in Li2SnS3: Synthesis, Physicochemical Characterization and Electronic Structure
Citation Chemistry of Materials, 2015; 27: 189-196, Brant JA, Massi DM, Holzwarth NAW, MacNeil JH, Douvalis AP, Bakas T, Martin SW, Gross MD, Aitken, JA. Duquesne University
Description In this paper it was demonstrated, for the first time, that Li2SnS3 acts as a fast Li+ ion conductor and possess high thermal and environmental stability, making it a promising new solid-state electrolyte for lithium ion batteries.
Faculty Jennifer A. Aitken is an Associate Professor in the Department of Chemistry and Biochemistry at Duquesne University
Student Danielle Massi graduated from Duquesne University with her B.S. in chemistry in May of 2012. She received her Masters of Education with a concentration in secondary chemistry from Cabrini College in December of 2014 and is now teaching chemistry and physics at Merion Mercy Academy in Merion Station, PA.
Funding This project was supported by the National Science Foundation under Grant no. DMR-1201729.

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Recorded at: 3/7/2016
Title Statistical Methods for the Investigation of Solvolysis Mechanisms Illustrated by the Chlorides of the Carbomethoxy Protecting Groups NVOC and FMOC.
Citation Journal of Analytical Methods in Chemistry, 2015; 2015: 941638:D’Souza MJ, Deol JK, Pavey MT, Kevill DN.. Wesley College, Dover, Delaware
Description This article analyzes the solvent reactions of 4,5-dimethoxy-2-nitrobenzyl chloroformate (NVOC-Cl) and 9-fluorenylmethyl chloroformate (FMOC-Cl). For NVOC-Cl, the presence of a strong inductive effect influences the rate of the carbonyl-addition process whereas for FMOC-Cl, the presence of any inductive or mesomeric effect is significantly diminished as the fluorenyl ring is twisted out of the plane containing the ether oxygen.
Faculty Malcolm J. D’Souza is professor of chemistry and an associate dean at Wesley College, Dover, Delaware. Dennis N. Kevill is distinguished research professor emeritus of chemistry & biochemistry at Northern Illinois University, DeKalb, Illinois.
Student Jasbir Deol (biological chemistry) and Maryeah Pavey (biology) are seniors who completed this research project at Wesley College as part of a sponsored Directed Research Program in Chemistry. On graduation, Jasbir Deol will enter the pharmacy program at Temple University and Maryeah Pavey will join the Wesley College MAT program for STEM teachers.
Funding Support is through an IDeA award (NIH-NIGMS P20GM103446, DE-INBRE); an NSF EPSCoR Grant EPS-0814251 (DE-EPSCoR); an NSF ARI-R2 Grant 0960503; an NSF S-STEM Grant 1355554; and the State of Delaware.

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Recorded at: 3/7/2016
Title Allosteric Reversion of Haemophilus influenzae beta-Carbonic Anhydrase via a Proline Shift
Citation Biochemistry., 2015; 54: 598-611, Hoffmann KM, Million-Perez HR, Merkhofer R, Nicholson H, Rowlett RS. Colgate University
Description The authors engineered a proline shift mutation of H. influenzae carbonic anhydrase that interrupted the allosteric regulatory mechanism of this protein. The mutant protein crystallized in a hybrid state in which one-half of the protein was in the active conformation, and the other half in an inactive conformation. The X-ray crystal structure of this variant protein revealed a possible chemical mechanism of regulation centered on the N-terminal alpha-helices.
Faculty Roger Rowlett is the Gordon & Dorothy Kline Professor of Chemistry at Colgate University. Katherine Hoffmann is an Assistant Professor of Chemistry at Gonzaga University.
Student Rachael Million Perez (U.S. Court of Appeals for the Federal Circuit, American Intellectual Property Law Association (AIPLA) Quarterly Journal) contributed to this work as a part of her senior research project in biochemistry. Hilary Nicholson (Ph.D. program in Molecular Pharmacology, Physiology, & Biochemsitry) and Richard Merkhofer (Medical Scientist Training Program, University of Wisconsin School of Medicine and Public Health) contributed to this work in their junior year as a part of a laboratory course that integrates teaching and research.
Funding This work was supported by grants (to Roger Rowlett) from the National Science Foundation (MCB-0741396, MCB-1157332, and CHE-0819686)

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Recorded at: 3/7/2016
Title Secondary organic aerosol formation during evaporation of droplets containing atmospheric aldehydes, amines, and ammonium sulfate.
Citation Environmental Science and Technology., 2014; 48: 24:14417–14425, Galloway MM, Powelson MH, Sedehi N, Wood SE, Millage KD, Kononenko JA, Rynaski AD, De Haan DO. University of San Diego
Description In this work, the evaporation of water from a droplet was found to trigger aldehyde reactions that produced non-volatile aerosol material. Similar particle volumes were produced from a given aldehyde, regardless of the type of amine (or ammonium salt) present. In some experiments, the aerosol volume produced was greater than the sum of all solutes plus nonvolatile solvent impurities, indicating that water was trapped by increasing aerosol-phase viscosity.
Faculty David De Haan is a professor in the Department of Chemistry and Biochemistry.
Student Melissa Galloway participated in the research as a postdoc and is now faculty at Lafayette College. Nazin Sedehi, an english major / pre-med, and Michelle Powelson, Stephanie Wood, Kat Millage, Julia Kononenko and Alec Rynaski, all chemistry or biochemistry majors, participated in the research during summers, supported by NSF-RUI grants, and during semesters for academic credit. Nazin and Michelle began research as freshmen, Alex as a sophomore, and Julia and Kat as juniors. Nazin is studying literature in graduate school in Vienna and applying for medical school. Michelle is spending a year with Catholic Volunteer Services and applying for graduate school. Kat is currently studying environmental science in graduate school. Julia and Stephanie are employed. Alec is a naval officer.
Funding The work was supported by NSF RUI grants AGS-1129002 and ATM-0749145.

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Recorded at: 3/7/2016
Title Thermodynamics of Binding of Di- and Tetrasubstituted Naphthalene Diimide Ligands to DNA G-Quadruplex
Citation The Journal of Physical Chemistry B, 2015; 119: 8:3335, Prato G, Silvent S, Saka S, Lamberto M, Kosenkov D.. 3347
Description Stabilization of G-quadruplex high order DNA structures have become an important strategy to develop novel anticancer therapeutics. Naphthalene diimide ligands have the potential to stabilize human telomeric G-quadruplex DNA via non-covalent interactions. In the paper, a computational methodology for the efficient and inexpensive ligand optimization based on the estimation of binding affinities of the ligands to G-quadruplex DNA is proposed.
Faculty Dmytro Kosenkov is an assistant professor of Chemistry and Massimiliano Lamberto is an associate professor of Chemistry in the Department of Chemistry and Physics at Monmouth University (MU).
Student Gary Prato, Samantha Silvent, and Sammy Saka are MU chemistry seniors, participated in the research during the academic year 2013/14 and in the Summer Research Program (SRP) at MU. Gary is currently a Ph.D. student in medicinal chemistry and molecular pharmacology at Purdue University, Samantha is in a doctoral program in osteopathic medicine at Rowan University School of Osteopathic Medicine, and Sammy has been accepted to the Rutgers University School of Dental Medicine.
Funding The research was supported by MU School of Science. The students have been awarded scholarships from Bristol-Myers Squibb (BMS) and the Independent College Fund of New Jersey (ICFNJ).

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Recorded at: 3/7/2016
Title Sequence-Specific, Nanomolar Peptide Binding via Cucurbit[8]uril-Induced Folding and Inclusion of Neighboring Side Chains
Citation Journal of the American Chemical Society., 2015; 137: Smith LC, Leach DG, Blaylock BE, Ali OA, Urbach AR.. Trinity University
Description This paper describes the discovery of a peptide sequence, Tyr-Leu-Ala, that is recognized by the synthetic receptor, cucurbit[8]uril (Q8), with nanomolar affinity and exceptional specificity in aqueous solution. NMR spectroscopy, mass spectrometry, and isothermal titration calorimetry were used to deduce the novel binding motif, which involves the inclusion of side chains from both the Tyr and Leu residues inside the Q8 cavity. This study is important because it demonstrates the strongest binding to date of a synthetic receptor for a peptide and shows for the first time that a synthetic receptor can have the desirable recognition properties of an antibody.
Faculty Adam Urbach is a professor of chemistry.
Student Lauren Smith a 2014 graduate of Trinity University (biochemistry and molecular biology and art) and is deciding on a PhD program for the fall. David Leach is third year undergraduate majoring in chemistry. Brittney Blaylock is a second year undergraduate. Omar Ali is a 2014 graduate of Trinity University (chemistry) and is deciding on a medical program for the fall.
Funding The research was supported by Trinity University and grants from the National Science Foundation, the Welch Foundation, and the Henry Dreyfus Teacher-Scholar program. Omar Ali was a Beckman Scholar.

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Recorded at: 2/27/2015
Title Carbon Nanotube-Loaded Nafion Film Electrochemical Sensor for Metal Ions: Europium
Citation Analytical Chemistry, 2014; 86: 4354-4361, Wang T, Zhao D, Guo X, Riehl B, Heineman WR.. University of Cincinnati
Description A MWCNT-Nafion modified GC carbon electrode was developed for sensitive detection of Eu3+. Electrochemical impedance spectroscopy, cyclic voltammetry and preconcentration voltammetry were applied to study the MWCNT concentration-dependent electrochemical behavior of the modified electrode.
Faculty Dr. Heineman is a professor of Chemistry department.
Student Jaime joined the REU program and worked on this project from June - August, 2014. He is currently working in a chemical company in Houston.
Funding This work is supported by NSF-ERC. And Jaime was supported by NSF-REU last summer.

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Recorded at: 2/27/2015
Title Identifying and minimizing buffer interferences in ToF-SIMS analyses of lignocellulose
Citation Surface and Interface Analysis, 2014; 0: Braham EJ, Goacher RE.. Niagara University
Description The present study presents a method to identify mass interferences between plant matter and dried components from buffers used to control the pH of enzymatic reactions on the plant matter. A new washing approach using acetic acid rinsing was also evaluated for the removal of buffer components for accurate analysis by Time-of-Flight Secondary Ion Mass Spectrometry.
Faculty Robyn Goacher is an assistant professor of analytical chemistry.
Student Erick Braham is a senior undergraduate at Niagara University, who undertook this work as part of an NSF REU program at the University at Buffalo during summer 2013, and continued the work at Niagara University.
Funding The research was supported in part by the University at Buffalo NSF REU program, and by the Niagara University Research Council.

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Recorded at: 2/27/2015
Title Recent Applications of Infrared and Raman Spectroscopy in Art Forensics: A Brief Overview.
Citation Applied Spectroscopy Reviews., 2015; 50: 2:152-157, Yu J, Butler IS.. McGill University
Description A brief overview on the recent applications of infrared and Raman spectroscopy in the field of art forensics is presented. This short review contains some applications of the typical molecular spectroscopy instrumentation that is now available to museum personnel. This is significant as vibrational spectroscopy will continue to gain importance in the examination of artworks and other cultural heritage items.
Faculty Dr Ian Butler is Professor of Chemistry at McGill University
Student Joanne Yu is a chemistry undergraduate student at the University of Windsor, and a participant in Windsor’s Outstanding Scholars program. Yu participated in the research in the summer of 2014 for her Inorganic Chemistry Exchange placement.
Funding The research was supported by the Inorganic Division of the Canadian Society for Chemistry and an Inorganic Chemistry Exchange scholarship was awarded to Yu.

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Recorded at: 2/27/2015
Title Synthesis, Antimicrobial Evaluation and Structure-Activity Relationship of alpha Pinene Derivatives
Citation Journal Of Agricultural and Food Chemistry, 2014; 62: 16:3548- 3552, Dhar P, Chan PY, Cohen D, Khawam F, Gibbons S, Snyder-Leiby T, Dickstein, E, Rai PK and Watal G. SUNY New Paltz
Description We synthesized several (+) and (–) alpha pinene derivatives and evaluated their antimicrobial activity toward gram-positive bacteria Micrococcus luteus and Staphylococcus aureus, gram-negative bacterium Escherichia coli, and the unicellular fungus Candida albicans using bioautographic assays.
Faculty Associate Professor, Department of Chemistry, SUNY New Paltz, NY 12561
Student Pui Yee Chan: Received her Ph.D from University of Rochester Medical Center and is currently a post-doctoral fellow at Massachusetts General Hospital.
Funding SURE, AYURE and Research and Creative grants, SUNY New Paltz

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Recorded at: 2/27/2015
Title Analysis of Biodiesel Feedstock Using GCMS and Unsupervised Chemometric Methods
Citation Journal of the American Oil Chemists' Society, 2014; 91: 8:1443-1452, Flood ME, Goding JC, O'Connor JB, Ragon DY, Hupp AM.. The College of the Holy Cross
Description Various biodiesel feedstocks were evaluated using gas chromatography–mass spectrometry data combined with unsupervised chemometric methods of analysis. Peak areas of the fatty acid methyl esters (FAMEs) present in the biodiesel feedstocks (soybean oil, canola oil, waste grease, animal tallow, etc.) were utilized. The importance of chromatographic parameters, such as temperature program and column polarity, was examined with respect to the clustering that was observed using principal component analysis (PCA) and hierarchical cluster analysis (HCA). Biodiesels in this study clustered based on feedstock type regardless of temperature program or column type, as long as FAME isomers were resolved from one another. As such, the number and type of FAME components required to observe this clustering was investigated further. In general, the minor components in the sample did not provide improved clustering and thus did not need to be included. In addition, data from various temperature programs or column types were combined to yield similar clustering, showing potential versatility in analyzing similar samples across laboratories using different columns and column properties. Overall, we determined that (1) minor FAME components are non-essential for feedstock identification and (2) PCA and HCA clustering is based on feedstock, regardless of column selection, so long as resolution of FAME isomers is achieved.
Faculty Amber hupp is an assistant professor of chemistry.
Student Mariel Flood is currently employed as a chemist at L'Oreal. Julian Goding is currently applying to medical school. Jack O'Connor is enrolled in graduate studies at University of Wisconsin Madison. Dorisanne Ragon is currently applying to medical school.
Funding The research was supported by 2013 Alumni/Parents Fund and O’Brien Family Summer Research Fellowships, a University Syringe Program Grant from Hamilton Company, the Robert L. Ardizzone Fund for Junior Faculty Excellence, the College of the Holy Cross, and the National Institute of Standards and Technology.

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Recorded at: 2/27/2015
Title Synthesis of α-chiral-β,γ-unsaturated carboxylic acid derivatives using chiral auxiliaries
Citation Tetrahedron., 2014; 70: 5463-5467, Poremba KE, Lee VA, Sculimbrene, BS.. College of the Holy Cross
Description The present study developed an efficient and reliable method for the synthesis of α-chiral-β,γ-unsaturated carboxylic acid derivatives using chiral auxiliaries and vinylacetic acid. Two well-established chiral auxiliaries ((S,S)-pseudoephedrine and (R)-benzyl-oxazolidinone) were chosen to test the merits of this method. High isolated yields and selectivity were observed in the reaction. This method enables the generation of optically-pure, synthetically versatile intermediates that can be easily functionalized to more complex targets.
Faculty Bianca Sculimbrene is an associate professor of chemistry
Student Poremba is currently in a doctoral program in chemistry at the California Institute of Technology. Lee is currently a senior at the College of the Holy Cross continuing her research project.
Funding The research was supported by the Camille and Henry Dreyfus Foundation and the College of the Holy Cross

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Recorded at: 2/27/2015
Title The Journal of Kitchen Chemistry: A Tool for Instructing the Preparation of a Chemistry Journal Article
Citation Journal of Chemical Education, 2014; 1: 10.1021/ed400671y, Meyers JK, LeBaron TW, Collins DC.. Brigham Young University - Idaho
Description This article addresses the development of the chemistry-major writing skills by focusing on the rigorous guidelines and conventions associated with the preparation of a journal article. In an attempt to reproduce the entire process associated with the writing of a peer-reviewed journal article (i.e., designing an experiment, collecting data, modifying an experiment, evaluating and interpreting data, and communicating results) kitchen chemistry projects were employed. These projects facilitated the development of student work ownership and better simulated a journal-article writing experience in comparison to laboratory reports and other conventional options.
Faculty David Collins is a professor of chemistry.
Student Jonathan Meyers is a recent chemistry graduate and is planning to attend graduate school. Tyler LeBaron is a recent biochemistry graduate and is currently teaching biology and starting his own health company.
Funding This work was supported by Brigham Young University - Idaho

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Recorded at: 2/27/2015
Title Poly(3-hexylthiophene) Aggregate Formation in Binary Solvent Mixtures: An Excitonic Coupling Analysis.
Citation Journal of Polymer Science Part B: Polymer Physics., 2014; 52: 7:526-538, Johnson CE, Boucher DS.. College of Charleston
Description This study examined the self-assembly of the poly(3-hexylthiophene) polymer in 96 different binary mixtures of organic solvents. Hansen solubility parameters and a Spano excitonic coupling analysis were used to identify correlations between the properties of the solvent mixtures and the crystallinity of P3HT assemblies. The study clearly showed that proper solvent selection could be used to control the structural order of P3HT aggregates.
Faculty David Boucher is an assistant professor of chemistry.
Student Calynn Johnson was an undergraduate at the College of Charleston majoring in chemistry and biochemistry. Calynn conducted her independent study during the summer of 2012 and through the 2012-2013 academic year. Calynn is currently in a doctoral program in physical chemistry at Washington University in St. Louis.
Funding The summer 2013 research was supported by the Howard Hughes Medical Institute, Pre-College and Undergraduate Science Education Program. The 2013-2014 academic year research was funded by a Major Academic Year Grant awarded to Calynn Johnson by the College of Charleston’s Office of Undergraduate Research and Creative Activities.

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Recorded at: 2/27/2015
Title Spectroscopic Characterization of P3HT/SWNT Composites Synthesized Using In-Situ GRIM Methods: Improved Polymer Ordering via Nano-Scaffolding.
Citation Journal of Polymer Science Part B: Polymer Physics., 2014; 52: 4:310-320, Barrett HP, Kennedy WJ, Boucher DS.. College of Charleston
Description Poly(3-hexylthiophene)/single-walled carbon nanotube (P3HT/SWNT) materials were, for the first time, synthesized using an in-situ Grignard metathesis approach. The structural properties and photophysics of the materials were studied using a multitude of spectroscopic techniques. The study revealed a close overlap and strong interactions between P3HT and the carbon nanotubes that persisted even after the composites were dispersed in organic solvents.
Faculty David Boucher is an assistant professor of chemistry. W. Joshua Kennedy was a visiting assistant professor at the College of Charleston.
Student Hayden Barrett was an undergraduate biochemistry major at the College of Charleston. Hayden conducted his independent study during the summer of 2012. Hayden is currently in a doctor of pharmacy program at the Medical University of South Carolina (MUSC) College of Pharmacy.
Funding The research was supported by the Howard Hughes Medical Institute, Pre-College and Undergraduate Science Education Program. Additional funding was provided by the College of Charleston’s Faculty Research and Development Committee (Faculty R&D Starter Grant Fund) and NASA Johnson Space Center’s Engineering Directorate.

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Recorded at: 2/27/2015
Title Tetraethylammonium 7,12-Dicyano-1-Carba-closo-Dodecaborate
Citation Acta Crystallographica E, 2014; 70: 0411-0412, Juhasz, MA, Juers, DH, Dwulet, GE, Rosenbaum, AJ. Whitman College
Description Carboranes are clusters of boron and carbon that have a variety of potential uses, including pharmaceuticals, advanced materials, and catalysts for industrial-scale chemical reactions. In the title study, a novel carborane cluster bearing two cyano (CN) groups was prepared and characterized by single crystal X-ray diffraction.
Faculty Marcus Juhasz is an Assistant Professor of Chemistry and Douglas Juers is an Associate Professor of Physics.
Student Greg Dwulet and Aaron Rosenbaum carried out this research as part of their respective senior thesis projects. Greg is currently applying to graduate programs while he completes his senior year at Whitman College. Aaron is currently employed as a science teacher and is in the process of applying to medical school.
Funding The research was supported by a Louis B. Perry Award from Whitman College awarded to Marcus Juhasz and Aaron Rosenbaum, a New Faculty Start-Up Award from the M. J. Murdock Charitable Trust, and funds from the National Science Foundation (Grant CHE-0922775).

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Recorded at: 2/27/2015
Title Identification of a biflavonoid from Araucaria columnaris that inhibits seed germination
Citation Journal of Natural Products., 2014; 77: 4:1093-1096, DeForest JC, Du L, Joyner PM.. Pepperdine University
Description This study identified a chemical that is found in the needles of the coniferous tree Araucaria columnaris that inhibits the germination of seeds in vitro. This is a significant finding as reduced plant growth was observed underneath the canopy of the trees used in this study. The germination-inhibiting chemical was also found in the soil underneath the canopy of these trees, suggesting that this chemical may be responsible for the observed reduction in plant growth.
Faculty P. Matthew Joyner is an Assistant Professor of Biochemistry in the Natural Science Division at Seaver College of Pepperdine University.
Student DeForest graduated from Seaver College at Pepperdine University in 2012 with a B.A. Chemistry degree and is now a graduate student in the Chemistry department at the University of California, Irvine. Jacob conceived of this project by himself and worked on this independent research project from 2011-2012 in the summer and during the fall and spring semesters.
Funding This project was funded by the Office of the Dean of Seaver College and the Natural Science Division at Pepperdine University.

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Recorded at: 9/15/2014
Title Brown carbon formation by aqueous-phase aldehyde reactions with amines and ammonium sulfate.
Citation Environmental Science and Technology., 2014; 48: 2:985-993, Powelson MH, Espelien BM, Hawkins LN, Galloway MM, De Haan DO.. University of San Diego
Description Light-absorbing organic compounds in atmospheric aerosol particles are called brown carbon, and this work examines their formation from dark reactions of C1 – C3 aldehydes, amines, and ammonium sulfate (AS). UV-vis and fluorescence spectroscopic measurements show that on a molar basis, methylglyoxal and glycolaldehyde reactions with AS and glycine are the most likely to form brown carbon products in aqueous-phase reactions under atmospheric conditions.
Faculty Lelia Hawkins and Melissa Galloway are teaching and research postdoctoral scholars. Lelia is now an assistant professor of chemistry at Harvey Mudd College. David De Haan is a professor of chemistry.
Student Michelle Powelson is a senior chemistry major who began research as a freshman. Brenna Espelien began research after her sophomore year, graduated in 2013, and is now employed in industry. Both participated in research as summer projects, and during multiple semesters for credit.
Funding The research was supported by NSF-RUI grant AGS-1129002.

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Recorded at: 9/15/2014
Title Synthesis and ESI mass spectrometric analysis of the association of mercury(II) with multi-cysteinyl peptides
Citation J. Inorg. Biochem., 2014; 133: 8-23, Ngu-Schwemlein M., Lin X., Rudd B., Bronson, M.. Winston-Salem State University
Description This article reports the associations of mercury(II) with cysteinyl peptides. Complexes formed were characterized by electrospray orbitrap mass spectrometry utilizing complex specific mercury isotopic patterns. This study shows that in equimolar mercury(II) to peptide ratio, the intervening amino acid residues do not elicit preferential complex type formation. However, in non-equivalent mercury(II) to peptide ratio, the number of cysteinyl residues has a significant effect on the Hg:peptide stoichiometry in the complex formed. These multi-cysteinyl peptides present an attractive option for mercury chelation or environmental heavy metal remediation.
Faculty Maria Ngu-Schwemlein is a professor of chemistry
Student XiuLi Lin, an assistant professor of research at the Chemistry Department, Wake Forest University, collaborated with us in this project by acquiring the mass spectrometric data. Two undergraduate students participated in the research in summer 2011 and one continued with the project for his senior research project in fall 2011. Matthew Bronson worked on the peptide synthesis and HPLC purification of these cysteinyl peptides. He is currently working and preparing for professional school.
Funding This research is supported by a National Science Foundation - Research in Undergraduate Institution (NSF-RUI) grant as awarded to Maria Ngu-Schwemlein, Professor of Chemistry, Winston-Salem State University.

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Recorded at: 9/15/2014
Title Visible-light organic photocatalysis for latent radical-initiatied polymerization via 2e-/1H+ transfers: Initiation with parallels to photosynthesis
Citation JACS., 2014; 136: 20:7418-7427, Aguirre-Soto A, Lim C-H, Hwang AT, Musgrave CB, Stansbury JW.. University of Colorado at Boulder
Description The present study combined experiments and quantum chemical calculations to validate the 2e-/1H+ transfer photocatalysis cycle of Methylene Blue with a sacrificial amine reductant and an iodonium salt as oxidant. This system mimics photosynthesis in that it can store energy from visible-light and release or use this energy in much longer timescales to initiate synthesis of macromolecules beyond the reach of the activating photons. Furthermore, this new synthetic approach allows creation of bulk polymers at least one order of magnitude thicker than with conventional photo-active formulations and irradiation regimes.
Faculty Charles B. Musgrave is a professor and associate chair of Chemical Engineering. Jeffrey W. Stansbury is a professor and Vice Chair of Craniofacial Biology in the School of Dentistry and professor of Chemical Engineering.
Student Albert T. Hwang started working in our lab as a freshmen in May 2011. He started as an independent study, then received a UROP grant for one year and finished as a senior thesis student. Albert is now employed and begins his new job in July 2014.
Funding The research was supported by the Undergraduate Research Opportunities Program at CU Boulder.

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Recorded at: 9/15/2014
Title The Journal of Kitchen Chemistry: A Tool for Instructing the Preparation of a Chemistry Journal Article
Citation Journal of Chemical Education., 2014; 91: DOI 10.1021/ed400671y, Meyers JK, LeBaron TW, Collins DC.. Brigham Young University - Idaho
Description Writing assignments are typically incorporated into chemistry courses in an attempt to enhance the learning of chemistry or to teach technical writing to chemistry majors. This work addresses the development of chemistry-major writing skills by focusing on the rigorous guidelines and conventions associated with the preparation of a journal article. In an attempt to reproduce the entire process associated with the writing of a peer-reviewed journal article (i.e., designing an experiment, collecting data, modifying an experiment, evaluating and interpreting data, and communicating results) kitchen chemistry projects were employed. These projects facilitated the development of student work ownership and better simulated a journal-article writing experience in comparison to laboratory reports and other conventional options. Student written work was submitted to the in-house journal The Journal of Kitchen Chemistry for publication.
Faculty David Collins is a professor of chemistry.
Student Meyers and LeBaron are recent graduates with a bachelor's degree in chemistry and biochemistry, respectively. Meyers plans to work and then attend graduate school. LeBaron has entrepreneurial plans for the therapeutic effects of molecular hydrogen.
Funding The research was supported by Brigham Young University - Idaho Chemistry Department.

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Recorded at: 9/15/2014
Title A Comprehensive Ligand Based Mapping of the σ2 Receptor Binding Pocket
Citation Medicinal Chemistry, 2014; 10: 1:98-121, Rhoades DJ, Kinder DH, Mahfouz, TM. Ohio Northern University
Description Several potential therapeutic applications (e.g. anticancer agents, chemosensitizing adjuvant therapies, and tumor imaging) would benefit from structural knowledge of the sigma 2 receptor but gaining this knowledge has been hampered by the difficulties associated with its isolation and, thus, characterization. The current study presented the first comperhensive 3D structural model of the sigma 2 binding pocket in hope that it will facilitate the development of selective and more potent sigma 2 agonists for use as anticancer agents.
Faculty Tarek M. Mahfouz is an associate professor of Pharmaceutical Chemistry; David Kinder is a professor of Medicinal Chemistry
Student Rhoades, the first author on this study, was a chemistry undergraduate research student in Mahfouz's drug design research group when he conducted this research in 2010. He is, currently, working toward his Ph. D. degree at the Department of chemistry and Biochemistry, University of California, San Diego.
Funding

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Recorded at: 9/15/2014
Title Comparison of the intrinsic dynamics of aminoacyl-tRNA synthetases.
Citation The Protein Journal., 2014; 33: 2:184-198, Warren, N, Strom, A, Nicolet, B, Albin, K, Albrecht, J, Bausch, B, Dobbe, M, Dudek, M, Firgens, S, Fritsche, C, Gunderson, A, Heimann, J, Her, C, Hurt, J, Konorev, D, Lively, M, Meacham, S, Rodriguez, V, Tadayon, S, Trcka, D, Yang, Y, Bhattacharyya, S, and Hati, S.. University of Wisconsin-Eau Claire
Description Aminoacyl-tRNA synthetases (AARSs) are an important family of enzymes that catalyze tRNA aminoacylation reaction (Ibba and Soll in Annu Rev Biochem 2000, 69:617–650) [1]. AARSs are grouped into two broad classes (class I and II) based on sequence/structural homology and mode of their interactions with the tRNA molecule (Ibba and Soll in Annu Rev Biochem 2000, 69:617–650) [1]. As protein dynamics play an important role in enzyme function, we explored the intrinsic dynamics of these enzymes using normal mode analysis and investigated if the two classes and six subclasses (Ia–c and IIa–c) of AARSs exhibit any distinct patterns of motion. The present study found that the intrinsic dynamics-based classification of these enzymes is similar to that obtained based on sequence/structural homology for most enzymes. However, the classification of seryl-tRNA synthetase was not straightforward; the internal mobility patterns of this enzyme are comparable to both IIa and IIb AARSs. This study revealed only a few general mobility patterns in these enzymes—(1) the insertion domain is generally engaged in anticorrelated motion with respect to the catalytic domain for both classes of AARSs and (2) anticodon binding domain dynamics are partly correlated and partly anticorrelated with respect to other domains for class I enzymes. In most of the class II AARSs, the anticodon binding domain is predominately engaged in anticorrelated motion with respect to the catalytic domain and correlated to the insertion domain. This study supports the notion that dynamic-based classification could be useful for functional classification of proteins.
Faculty Sanchita Hati is an associate professor of chemistry.
Student This work contains results from a biophysical chemistry class project assigned to undergraduate Biochemistry/Molecular Biology majors.
Funding

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Recorded at: 9/15/2014
Title Structural origins of oxacillinase specificity in class D beta-lactamases.
Citation Antimicrobial agents and chemotherapy., 2014; 58: 1:333-341, June CM, Vallier BC, Bonomo RA, Leonard DA, Powers RA. Grand Valley State University
Description The structural basis for substrate selectivity differences between two class D beta-lactamases was examined by determining the X-ray crystal structures of the enzymes in complex with the beta-lactam substrate oxacillin. Comparison of the complexes provides novel insight on how substrate selectivity is achieved among subtypes of class D beta-lactamases. By elucidating important active site interactions, these findings can also inform the design of novel antibiotics and inhibitors.
Faculty Rachel Powers is an associate professor of chemistry.
Student Vallier is currently employed at Perrigo, Inc. as a quality control technician. She conducted the research presented in this paper over the summer and academic year 2011-2012.
Funding This research was supported by an NIH R15 AREA grant to Rachel Powers.

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Recorded at: 9/15/2014
Title Controlled hydrogenative depolymerization of polyesters and polycarbonates catalyzed by ruthenium(II) PNN pincer complexes
Citation Chemical Communications, 2014; 50: 4884-4887, Krall EM, Klein TW, Andersen RJ, Nett AJ, Glasgow RW, Reader DS, Dauphinais BC, Mc Ilrath SP, Fischer AA, Carney MJ, Hudson DJ and Robertson NJ.. Northland College and University of Wisconsin - Eau Claire
Description Billions of pounds of plastics are discarded each year, often after a single use. This study led to a new process for harvesting valuable chemicals from used plastics. Ruthenium(II) PNN catalysts hydrogenate polyesters to diols and polycarbonates to glycols plus methanol. Many of these dialcohols and glycols, which are currently derived from petroleum, are used in large amounts by both commodity and fine chemicals producers.
Faculty Nicholas Robertson is an assistant professor of chemistry at Northland College and Michael Carney is a professor of chemistry at University of Wisconsin - Eau Claire
Student Ten undergraduate students performed all of the laboratory work for this project over two years (2012-2013): seven at Northland College (Eric Krall, Tyler Klein, Ryan Andersen, Diana Reader, Brian Dauphinais, Sean Mc Ilrath and Dylan Hudson) and three at UW-Eau Claire (Alex Nett, Ryley Glasgow and Anne Fischer). Krall is pursuing graduate school in Coatings and Polymeric Materials at North Dakota State University. Andersen is employed and considering graduate school. Reader is pursuing graduate work in physical therapy. Mc Ilrath is in a doctoral program in chemistry at Northern Illinois University. Klein and Hudson are chemistry majors at Northland College in their junior years and continuing on this project. Nett and Fisher are in doctoral chemistry programs at the University of Michigan and Marquette University, respectively. Glasgow is a junior chemistry and computer science double major at UW-Eau Claire.
Funding This work was supported by a Cottrell College Science Award from the Research Corporation for Science Advancement to NJR, and by the UW-Eau Claire Office of Research and Sponsored Programs.

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Recorded at: 9/15/2014
Title A Model for Small Heat Shock Protein Inhibition of Polyglutamine Aggregation
Citation Cell Biochemistry and Biophysics., 2014; 69: 2:275-281, Healy EF, Little C, King PJ. St. Edward's University
Description Polyglutamine (polyQ) repeat expansions that lead to the formation of amyloid aggregates are linked to several devastating neurodegenerative disorders. While molecular chaperones, including the small heat shock proteins (sHsp), play an important role in protection against protein misfolding, the aberrant protein folding that accompanies these polyQ diseases overwhelms the chaperone network. By generating a model structure to explain the observed suppression of spinocerebellar ataxia 3 (SCA3) by the sHsp aB-crystallin, we have identified key vulnerabilities that provide a possible mechanism to explain this heat shock response. A docking study involving a small bioactive peptide should also aid in the development of new drug targets for the prevention of polyQ-based aggregation.
Faculty Eamonn Healy is a professor of Chemistry and Peter King is a professor of Biology
Student Carley Little completed this work as a senior at St. Edward's in 2013, and is currently in the doctoral Chemistry program at the University of Colorado
Funding

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Recorded at: 9/15/2014
Title Chemically robust fluoralkyl phthalocyanine-oligonucleotide bioconjugates and their GRP78 oncogene photocleavage activity
Citation Chemical Communications, 2014; 50: 6309-6311, Patel P, Patel H, Borland E, Gorun SM, Sabatino D.. Seton Hall University
Description The study reported the first functionalized fluoroalkyl phthalocyanine. The complex affords long-lasting photooxidation of an external substrate without self-decomposition and couples with an antisense oligonucleotide targeting GRP78 oncogenes. This new materials strategy could be extended to other combinations as a tool for cancer treatments.
Faculty Gorun SM and Sabatino D are associate and assistant professors of chemistry, respectively.
Student Borland E was a research undergraduate and has performed the work while a junior and senior. She has graduated in May 2014 and intends to pursue doctoral studies in Chemistry.
Funding The research was supported by NSF funding (Gorun SM) and Seton Hall University funds (Gorun SM and Sabatino D)

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Recorded at: 9/15/2014
Title Analysis of Small Molecule X-ray Crystal Structures: Chemical Crystallography with Undergraduate Students in a Teaching Laboratory
Citation Journal of Chemical Crystallography., 2014; 44: 70-81, Aldeborgh H, George K, Howe M, Lowman H, Moustakas H, Strunsky N, Tanski JM.. Vassar College
Description This report describes the X-ray crystal structures of six small molecule organic compounds obtained by undergraduate students enrolled in an advanced integrated laboratory course at Vassar College. The structures reveal several different types of intermolecular interactions, such as hydrogen bonding, pi-stacking, halogen-halogen interactions, and C-H•••X (X = O, N, halogen) interactions. Intermolecular interactions are important for students to learn about as they come to understand the ways in which atoms and molecules may pack together in the solid state. A high impact way to teach students about different types of intermolecular interactions, while integrating teaching and research, is as part of the process of them determining an X-ray crystal structure and writing up the results for publication.
Faculty Joseph Tanski is a Professor of Chemistry at Vassar College.
Student The paper describes the spectroscopic characterization and X-ray crystal structures of six small molecule organic compounds studied by undergraduate students enrolled in an advanced integrated laboratory course at Vassar College in 2012. Aldeborgh is a lab manager at Memorial Sloan-Kettering Cancer Center. George is a 2014 graduate of Vassar College with a major in Drama and a minor in Chemistry. Howe is a 2014 graduate who will attend graduate school in Chemistry at UCLA. Lowman is employed at a legal consulting firm and specializes in renewables and the environment. Moustakas is a 2014 graduate who will attend graduate school in Chemistry at Dartmouth College. Strunsky is attending graduate school for counseling at Westminster Theological Seminary.
Funding The work was supported by Vassar College and the National Science Foundation under Grant No. 0521237, J. Tanski P.I.

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Recorded at: 9/15/2014
Title Specificity of O-glycosylation in enhancing the stability and cellulose binding affinity of Family 1 carbohydrate-binding modules
Citation Proceedings of the National Academy of Sciences of the United States of America, 2014; 111: Chen L, Drake MR, Resch MG, Greene ER, Himmel ME, Chaffey PK, Beckham GT, Tan Z.. University of Colorado at Boulder
Description The present study examined the functional role of O-glycosylation in the industrially relevant Family 1 carbohydrate-binding module (CBM). A library of 20 differently glycosylation variants of the CBM were synthesized and characterized for their binding affinity to native cellulose, thermal stability, and proteolytic stability. It was found that proteolytic stability was dependent on glycan density, and that thermal stability and binding affinity enhancement were glycan site- and pattern-specific.
Faculty Zhongping Tan is an assistant professor at the University of Colorado at Boulder in the Chemistry and Biochemistry Department and BioFrontiers Institute.
Student Greene performed the research during his junior and senior year as part of an independent study project. Greene will be pursuing a PhD in Molecular and Cell Biology at the University of California, Berkeley beginning in Fall 2014.
Funding The research was supported by a Departmental Start-up Grant and a mini grant from the Undergraduate Research Opportunities Program awarded to Greene.

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Recorded at: 7/9/2014
Title A DFT Study of Vibrational Spectra and Mutagenicity Predictions of Mononitrated Fluoranthenes
Citation Polycyclic Aromatic Compounds., 2013; 33: 473–500, Onchoke KO, Ojeda, JJ. Stephen F. Austin State University
Description The mononitrated fluoranthenes (1-, 2-, 3-, 7-, and 8-nitrofluoranthene) are important environmental pollutants that induce mutagenic/carcinogenic effects upon mammalian and bacterial cells. The present study used vibrational spectroscopy (infrared and Raman) to probe reasons for the observed differential mutagenic-vibrational correlations. The implications of the NO2 shifts/biological mutagenic potencies between nitrofluoranthene isomers are then discussed.
Faculty Onchoke is an associate professor of Chemistry. Ojeda is currently a graduate student in chemistry
Student Jorge Ojeda is a currently a Masters student in Chemistry at Stephen F. Austin State University. Ojeda worked with Dr. Onchoke in 2013-2014
Funding This research was supported by the Stephen F. Austin State University Faculty Research Grant (ORSP # 114110 and Research minigrants), the Robert A. Welch Foundation Grant Number AN-0008 and the SFASU Chemistry Department. J. Ojeda was supported on a Welch grant. We thank Professor Michael A. Janusa, for practical and personal support.

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Recorded at: 7/9/2014
Title Controllable Formation of Heterotrimetallic Coordination Compounds: Systematically Incorporating Lanthanide and Alkali Metal Ions into the Manganese 12-Metallacrown‑4 Framework
Citation Inorganic Chemistry., 2014; 53: 3:1729-1742, Azar MR, Boron TT, Lutter JC, Daly CI, Zegalia KA, Nimthong R, Ferrence GM, Zeller M, Kampf JW, Pecoraro VL, Zaleski CM.. Shippensburg University, University of Michigan
Description The present work describes the inclusion of lanthanide ions into the 12-metallacrown-4 framework, and the first heterotrimetallic compounds of this molecular class. Heterotrimetallic systems are rare, and the article describes the controllable and deliberate synthesis of 14 X-ray crystal structures. The heterotrimetallic system allows for the mixing of a range of metals that might lead to the fine-tuning of molecular properties.
Faculty Curtis Zaleski is an associate professor of chemistry. Vincent Pecoraro is the John T. Groves Collegiate Professor of Chemistry.
Student Michael Azar and Jacob Lutter conducted research for their senior project. Kelcie Zegalia conducted research during the summer between her sophomore and junior year, and Connor Daly conducted research during his freshman year. Michael is currently employed by the Pennsylvania Department of Environmental Protection. Jacob is currently in a doctoral program in chemistry at the University of Michigan. Kelcie and Connor are chemistry majors enrolled at Shippensburg University.
Funding Curtis Zaleski, Michael Azar, Jacob Lutter, and Kelcie Zegalia were supported by the Summer Undergraduate Research Experience (SURE) program and the College of Arts & Sciences Faculty-Led Research Fund at Shippensburg University. Vincent Pecoraro was supported by the National Science Foundation (CHE Grant 1057331).

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Recorded at: 7/9/2014
Title Kinetic characterization of an oxidative, cooperative HMG-CoA reductase from Burkholderia cenocepacia
Citation Biochimica et Biophysica Acta., 2014; 1844: 457-464, Schwarz BH, Driver J, Peacock RB, Dembinski HE, Corson MH, Gordon SS, Watson JM.. Gonzaga University
Description This study describes the initial characterization of HMG-CoA reductase from the opportunistic lung pathogen Burkholderia cenocepacia. The enzyme exhibits positive cooperativity in one catalytic direction and morpheein-type allostery in the reductive direction. Three different oligomeric states contribute to different degrees to the overall activity. The apparently oxidative HMG-CoA reductase does not participate in the mevalonate pathway, its usual physiological role, as the organism has none of the downstream enzymes in the biosynthetic pathway, instead utilizing an alternate pathway for isoprenoid biosynthesis. This is the first HMG-CoA reductase to show this type of regulatory behavior, and may represent a new evolutionary subclass of HMG-CoA reductases.
Faculty Jeff Watson is an assistant professor of Chemistry and Biochemistry.
Student This work was completed between 2009 and 2013, in part through summer or academic year projects (all students) or through senior thesis projects (Benji Schwarz, Holly Dembinski, Melissa Corson). Benji Schwarz is currently in a doctoral program at Indiana University. Joseph Driver is in medical school at Loyola University Chicago. Riley Peacock is currently enrolled. Holly Dembinski is in a doctoral program at UC San Diego. Melissa Corson is in medical school at the University of Hawaii. Sam Gordon is in medical school at University of Colorado.
Funding This research was supported in part by the MJ Murdock Charitable Trust, the Gonzaga Science Research Program and a grant to Gonzaga University from the Howard Hughes Medical Institute through the Undergraduate Science Education Program.

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Recorded at: 7/9/2014
Title A comparative study of solid carbon acid catalysts for the esterification of free fatty acids for biodiesel production. Evidence for the leaching of colloidal carbon
Citation Bioresource Technology., 2013; 147: 597–604, Deshmane CA, Wright MW, Lachgar A, Rohlfing M, Liu Z, Le J, Hanson BE.. Wake Forest University
Description The preparation, characterization and catalytic activity of a variety of sulfonated carbons and their use in the esterification of oleic acid was reported. The best catalysts were found to have excellent initial turn-over-frequencies. Significantly, the leachate solutions obtained from some catalysts were also found to have excellent esterification activity.
Faculty Abdou Lachgar is a professor of Chemistry. Brian Hanson is a professor of Chemistry
Student Matt Rholfing was a senior majoring in chemistry when he conducted work on this project in Fall 2012. Le Jim was a freshman when he conducted the work in 2012 and is now a junior. Liu, Z. was a freshman when she conducted the work in 2012 and is now a junior at Cornell University
Funding The Biofuel Center of North Carolina

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Recorded at: 7/9/2014
Title Decarboxylation of Grindelic Acid to Form Grindelene, a Valuable Bio-derived Intermediate
Citation 2013; Whipple JP, Busch R, Miller GC.. University of Nevada, Reno
Description Biofuel production was examined using a common arid lands plant, Grindelia squarrosa, of which grindelic acid, a C20 hydrocarbon, constituted 65% of the extractable organic compounds. Kolbe electrolysis was used to decarboxylate grindelic acid, which can react with a simultaneously produced methyl radical (from acetic acid) to produce a tricyclic hydrocarbon, grindelene, which can serve as a potential biofuel, or a biomaterial for pharmaceutical uses.
Faculty Glenn C. Miller, Ph.D., Professor, Natural Resources and Environmental Science, and Director, Graduate Program of Environmental Science and Health.
Student Jonathan P. Whipple is in the process of applying to graduate school at the University of Nevada, Reno.
Funding NSF EPSCoR Summer 2013 Grant

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Recorded at: 7/9/2014
Title Direct determination of Na, K, Cr, and V in biodiesel fuel by tungsten coil atomic emission spectrometry
Citation Analytica Chimica Acta., 2014; 806: 85-90, Dancsak SE, Silva SG, Nobrega JA, Jones BT, Donati GL.. Wake Forest University
Description This article describes the use of a simple tungsten coil and a handheld spectrometer to determine Na, K, Cr and V in biodiesel fuel by atomic emission spectrometry. No sample preparation is required since the complex biodiesel matrix is decomposed directly on the tungsten coil atomizer. Portability, low consumption of reagents (10-uL sample aliquots), high sensitivities, and generation of no residues are the main advantages of this procedure.
Faculty George Donati is a lecturer of Chemistry. Bradley Jones is professor of chemistry and dean of the graduate school.
Student Stacia Dancsak is a senior chemistry major. She participated in this project for independent study credit during the 2013 spring semester. Stacia is also majoring in biology, and is currently applying to dental school.
Funding The research was supported by the Center for Energy, Environment and Sustainability of Wake Forest University.

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Recorded at: 7/9/2014
Title Copper-Promoted Cyanation of a Boron Cluster: Synthesis, X-ray Structure, and Reactivity of 12-CN-closo-CHB11H10-
Citation Inorganic Chemistry, 2013; 52: 19:10717-10719, Rosenbaum, AR, Juers, DH, Juhasz, MA. Whitman College
Description The title study explored new reactions for use with carboranes, molecules that have potential uses as pharmaceuticals, advanced materials, and catalysts for industrial-scale chemical reactions. A copper catalyst combined with microwave heating was found to efficiently attach cyano (CN) groups to carboranes. The reaction method allowed for three new carborane compounds to be prepared and characterized for the first time.
Faculty Marcus Juhasz is an Assistant Professor of Chemistry and Douglas Juers is an Associate Professor of Physics.
Student Aaron Rosenbaum, a senior chemistry major, carried out this research as part of a senior honors thesis project. Aaron is currently employed as a science teacher and is in the process of applying to graduate programs.
Funding The research was supported by a Whitman College Louis B. Perry Research Award awarded to Aaron Rosenbaum and Marcus Juhasz, a New Faculty Start-Up Award from the M. J. Murdock Charitable Trust, and funds from the National Science Foundation (Grant CHE-0922775).

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Recorded at: 4/3/2014
Title Identification of new inhibitors for low molecular weight protein tyrosine phosphatase isoform B.
Citation Bioorganic & Medicinal Chemistry Letters, 2013; 23: 21:5912-5914, Seiler CL, Richards KA, Jakubowski HV, McIntee EJ.. College of Saint Benedict/ Saint John’s University
Description A relatively limited number of human low molecular weight protein tyrosine phosphatase (LWM-PTP) inhibitors have been identified to date as the recognition of LMW-PTP as a possible drug target for anticancer therapy is very recent. In the present study, compounds from the National Cancer Institute Diversity Set II (1356 compounds) and Diversity Set III (1597 compounds) were screened via in silico methods as potential inhibitors of LWM-PTP isoform B (EC 3.1.3.48). Those candidates that demonstrated comparable or better docking scores than that of pyridoxal 5′-phosphate (PLP), one of the most potent known inhibitors of LMW-PTP, were analyzed via in vitro kinetic assays against LMW-PTP isoform B. While none of the compounds tested in vitro was significantly better that PLP, five compounds showed comparable inhibition. These five compounds are very diverse in structure and represent new therapeutic leads for inhibition of this isozyme.
Faculty Henry Jakubowski is a full professor and Edward McIntee is an associate professor of chemistry.
Student Chris Seiler is currently in a doctoral program in medicinal chemistry at the University of Minnesota. He started the work in 2010 as part of his senior honors thesis project. Kyle Richards is currently looking for employment. Kyle finished the project in 2013 as part of his senior thesis project.
Funding The research was supported by a CSB/SJU Rooney grant, a CSB/SJU honors program award, and a mini grant from the Abbot John Klassen undergraduate research fund.

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Recorded at: 4/3/2014
Title Pb(II)-promoted amide cleavage: Mechanistic comparison to a Zn(II) analogue
Citation Inorganic Chemistry., 2013; 52: 19:11480-11492, Elton ES, Zhang T, Prabhakar R, Arif AM, Berreau LM.. Utah State University, Miami University, University of Utah
Description Two new lead(II) complexes containing an amide appendage were prepared and characterized. The amide cleavage reactivity of one of the complexes was compared to that of a zinc analog. The presence of the larger lead(II) ion was found to result in a change in the rate-determining step of the reaction pathway leading to amide cleavage.
Faculty Lisa M. Berreau is a professor of chemistry at Utah State University, Rajeev Prabhakar is an associate professor of chemistry at Miami University, and Atta M. Arif is the staff crystallographer at the University of Utah
Student Eric Elton was an undergraduate chemistry major at Utah State University who worked on the synthesis and reactivity portions of the project during the 2011-2012 and 2012-2013 academic years and during summer 2012. Tingtang Zhang is a computational chemistry graduate student at Miami University. Eric is currently a PhD student in chemical engineering at the University of California, Davis.
Funding The Utah State University Office of Research and Graduate Studies supported the research via a 2012 Summer Undergraduate Research and Creative Opportunities (SURCO) award to Eric Elton; an award from the National Science Foundation supported the contributions of Tingtang Zhang and Rajeev Prabhakar.

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Recorded at: 4/3/2014
Title Halogen Interactions in Protein–Ligand Complexes: Implications of Halogen Bonding for Rational Drug Design
Citation Journal of Chemical Information and Modeling, 2013; 53: 11:2781-2791, Sirimulla S, Bailey JB, Vegesna R, Narayan M.. Northern Arizona University
Description Halogen bonding interactions between halogenated ligands and proteins were examined using the crystal structures deposited to date in the PDB. The data was analyzed as a function of halogen bonding to main chain Lewis bases, viz. oxygen of backbone carbonyl and backbone amide nitrogen. This analysis also examined halogen bonding to side-chain Lewis bases (O, N, and S) and to the electron-rich aromatic amino acids.
Faculty Dr. Suman Sirimulla is Faculty Lecturer of Chemistry at NAU
Student Jake Bailey is currently in doctoral program in chemistry at UCSD. Jake pursued this research work as independent study project during his senior year ( AY 2012-2013) at NAU.
Funding

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Recorded at: 4/3/2014
Title Condensed-Phase Effects on the Structural Properties of FCH2CN–BF3 and ClCH2CN–BF3: A Matrix-Isolation and Computational Study
Citation J. Phys. Chem. B, 2013; 117: 39:11687-11696, Buchberger AR, Danforth SJ, Bloomgren KM, Rohde JA, Smith EL, Gardener CCA, Phillips JA. University of Wisconsin-Eau Claire
Description We examine additional measurements and computational results that build upon the occurrence of large gas–solid structural differences in the singly halogenated analogs of CH3CN–BF3 (XCH2CN–BF3: X = F, Cl)and address the issue of how bulk, inert, condensed-phase media affect the structural properties of these systems. We report the observation of key, structurally sensitive IR bands for both FCH2CN–BF3 and ClCH2CN–BF3 in several matrix media, including solid neon, nitrogen, and argon. The shifts of these bands across these media provide experimental insight into the degree that the matrix environments affect the structures of these complexes. Furthermore, we have further illustrated these effects with an extensive computational study of the B–N bond potentials, both in the gas-phase and dielectric media.
Faculty James A. Phillips is a professor of chemistry.
Student Colin Gardener was a 2011 NSF REU student. The manuscript was written almost exclusively by Buchberger as part of the requirements for departmental honors in chemistry. She now is in the chemistry doctoral program at UW-Madison.
Funding The work was supported by the National Science Foundation (CHE-0718164 and CHE 1152820); Petroleum Research Fund, administered by the American Chemical Society; and UWEC’s Office of Research and Sponsored Programs. J.A.P. also acknowledges a Henry Dreyfus Teacher-Scholar Award from the Camille and Henry Dreyfus Foundation.

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Recorded at: 4/3/2014
Title The impact of three new quaternary sulfides on the current predictive tools for structure and composition of diamond-like materials
Citation Journal of Alloys and Compounds, 2013; 574: 495-503, Brunetta CD, Brant JA, Rosmus KA, Henline KM, Karey E, MacNeil JH, Aitken JA.. Duquesne University
Description In this work, the crystals structures of three new diamond-like semiconductors are reported. Additionally, this study provides an evaluation of the adherence, of these three new compounds as well as more than forty published quaternary diamond-like structures, to the current set of tools used for predicting these compounds. The analysis reveals that tetrahedral structures can often be generated even though these ideals are violated. With the growing interest of these materials for technological applications, this work provides some insight into flexibility of this structure type allowing for the possibility of more new compounds than was predicted earlier.
Faculty Jennifer Aitken is an associate professor of chemistry.
Student Kylie Henline received her B.S. in chemistry from Duquesne University in May 2012. She participated in this research in the summer of 2011. Kylie is now pursuing a masters of engineering degree in the material science program at the College of William and Mary.
Funding The research was supports by the National Science Foundation under grant no. 1201729.

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Recorded at: 4/3/2014
Title Synthesis, structure, physicochemical characterization and electronic structure of thio-lithium super ionic conductors, Li4GeS4 and Li4SnS4
Citation Journal of Alloys and Compounds, 2014; 586: 736-744, MacNeil JH, Massi DM, Zhang J-H, Rosmus KA, Brunetta CD, Gentile TA, Aitken JA.. Duquesne University
Description In this work the room temperature structures of Li4GeS4 and Li4SnS4 were determined by single crystal X-ray diffraction studies. Thermal analysis shows that Li4GeS4 and Li4SnS4 have shown to be stable up to ~850 and 950 ºC respectively. Electronic band structure calculations using density functional theory predict an indirect band gap for Li4GeS4 and a direct band gap for Li4SnS4. For both compounds the (Sn/Ge)–S bonds were determined to have significant covalent bonding character, while the Li–S bonds are primarily ionic in nature. This work provides new and useful information regarding two materials that are currently of interest as lithium-ion conductors for battery applications.
Faculty Jennifer Aitken is an associate professor of chemistry.
Student Danielle Massi received her B.S. in chemistry from Duquesne University in May of 2012. She participated in this work as a part of her undergraduate senior research thesis. Danielle is now pursuing a masters degree in education at Cabrini College.
Funding The research was supported by the National Science Foundation under grant no. 0645304.

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Recorded at: 4/3/2014
Title Determination of Chromium Species in Dietary Supplements Using Speciated Isotope Dilution Mass Spectrometry with Mass Balance
Citation Journal of Agricultural and Food Chemistry, 2013; 61: 41:9966–9976, Martone N, Mizanur-Rahman GM, Pamuku M, Kingston HM. Duquesne University
Description In order to determine the health impact of chromium in dietary supplements, the Cr(III) and Cr(VI) must be independently measured and verified with mass balance (sum of both species equaling independent measurements of total chromium), as both may be present in finished products. Because Cr(III) is stable in acidic conditions and Cr(VI) in alkaline conditions, inter-conversions between species may occur in complex matrices and during analytical extraction, increasing the difficulty of quantification. Mass balance results indicated that the off-the-shelf dietary supplements analyzed during this study contained hexavalent chromium ranging from
Faculty Dr. Howard "Skip" Kingston is a Professor in the Department of Chemistry and Biochemistry at Duquesne University
Student Naudia is now at the Center for Disease Control in Atlanta researching the exposomic impacts of smoking. The study was completed between 2009 and 2013.
Funding Milestone Inc., Metrohm USA Inc., Agilent Technologies, Applied Isotope Technologies, and Duquesne University provided instrumental and material support for this research.

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Recorded at: 4/3/2014
Title Continuing issues with Lead: Recent Advances in Detection
Citation European Journal of Inorganic Chemistry, 2013; 2013: 7:1086-1096, Deibler K and Basu P.. Duquesne University
Description Lead contamination continues to be a great concern to the environment even though some of the uses of lead e.g., leaded gasoline has been severely reduced. Emerging technologies in water purification has been shown to increase lead concentration in water, and recent issues with lead contamination in toys have reported in the popular media. It is now recognized that no levels of lead is safe for children. During past several years significant progress has been made in the area of lead sensor that can detect small quantities lead in the presence of other contaminants. In this article, we summarized emerging sources of lead contamination, regulatory issues, and recent developments of lead sensors. We believe this manuscript will garner a wide readership from inorganic environmental chemists to those think deeply about issues concerning metals in biology.
Faculty Dr. Partha Basu is a Professor in the Chemistry and Biochemistry Department at Duquesne University
Student This article is a direct result of Kristine Deibler research experience as an undergraduate Crable fellow, a flagship fellowship for our undergraduate students. She wrote and defended her honors thesis, and current article came from the Introduction chapter of her thesis. She worked on her project for two years, and additional manuscript is expected to come out from her research. She continued to work on this manuscript after her graduation, and currently she pursuing her PhD in Chemistry at Northwestern University.
Funding

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Recorded at: 12/5/2013
Title Comparison of GC stationary phases for the separation of fatty acid methyl esters in biodiesel fuels
Citation Analytical and Bioanalytical Chemistry, 2013; 405: 6087-6094, Goding JC, Ragon DY, O’Connor JB, Boehm SJ, Hupp AM.. College of the Holy Cross
Description The fatty acid methyl ester (FAME) content of biodiesel fuels was determined using gas chromatography with four different polar stationary phases. FAME composition of various biodiesel fuel types was determined on each column to illustrate 1) chemical differences in biodiesels produced from different feedstocks, and 2) chemical similarities in biodiesels of the same feedstock type produced in different locations and harvest seasons.
Faculty Amber Hupp is an assistant professor of chemistry.
Student Julian is a senior at Holy Cross. Dorisanne and Jack are applying for post baccalaureate opportunities. Sarah is a doctoral candidate in the chemistry department at Penn State.
Funding This work was supported by O’Brien Family and Jacqueline and George Paletta, Jr. Summer Research Fellowships, the University Syringe Program Grant from Hamilton Company, and the Robert L. Ardizzone Fund.

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Recorded at: 12/5/2013
Title Retinal Conformation Governs pKa of Protonated Schiff Base in Rhodopsin Activation
Citation Journal of the American Chemical Society, 2013; 135: 9391-9398, Zhu S, Brown MF, Feller SE.. Wabash College
Description The relationship between the conformational state and the protonation state of retinal, the covalently bound ligand associated with the membrane protein rhodopsin, was investigated using quantum chemical calculations. These results were combined with experimental observations to provide insight into the rhodopsin activation process which is the first step in the visual cascade.
Faculty Scott Feller is Professor of Chemistry.
Student Shenshuang graduated in May and is currently in a doctoral program in material science at Northwestern University.
Funding The research was supported by an NSF RUI award to Scott Feller and an NSF MRI award to the Midwest Undergraduate Computational Chemistry Consortium.

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Recorded at: 12/5/2013
Title Two-Dimensional Electronic Spectroscopy Using Incoherent Light:Theoretical Analysis
Citation Journal of Physical Chemistry A., 2013; 117: 5926−5954, Turner DB, Howey DJ, Sutor EJ, Hendrickson RA, Gealy MW, Ulness DJ. Concordia College, Moorhead, MN
Description Recent investigations of photosynthetic organisms have revealed very interesting quantum mechanical effects in light harvesting complexes. Up to now, work on this topic involved the exclusive use of ultra-short pulse lasers, but the nature of that light is very different from sunlight. The short pulse light is said to be coherent meaning every component color is precisely related (in time) to every other color, contrary to incoherent sunlight where every color of the rainbow behaves completely independently of any other color. This work addressed an important emerging surrounding quantum effects in photosynthesis: Can incoherent light produce the same quantum features as short-pulsed light?
Faculty Darin J. Ulness is a Professor of Chemistry Mark W. Gealy is a Profesor of Physics Daniel Turner is a Post-doc at the University of Toronto
Student Dylan Howey is an engineering student at the University of Minnesota, Erika Sutor is a graduate student in physical chemistry at Colorado State University, Rebecca Hendrickson is a physics and mathematics major at Concordia College.
Funding D.J.H., E.J.S., R.A.H., .W.G., and D.J.U. by MNSGC A001584008, NSF DUE-0969568, and Concordia College Chemistry Research Fund. D.B.T. by DARPA QuBE program and National Science and Engineering Research Council Canada.

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Title Synthetic Strategy toward ã-Keto Nitriles and Their Biocatalytic Conversion to Asymmetric ã-Lactones.
Citation Synthesis., 2013; 45: 2171-2178, Franz SE, Watkins RR, Wright LA, Weaver BA, Hartage RC, Ghiviriga I, Gumina G, Feske BD.. Armstrong Atlantic State University
Description Lactones are important molecules because they are the active ingredient in many pharmaceuticals and perfumes. In addition, they are most commonly known as pheromones, which are chemicals that insects use to communicate. This research has demonstrated a “green chemistry” approach to a variety of lactones using enzymes for the key chemical step.
Faculty Brent Feske is an Assistant Professor of Chemistry at Armstrong Atlantic State University
Student Five undergraduate students contributed to this research project. Three of the upper level students were funded through an NSF-RUI grant (Franz, Watkins, and Wright) and one underclassman was funded through the NSF-STEP program (Blair Weaver). The fifth student contributed to this research through an Independent study research course (Hartage). Richard Watkins is currently in graduate school at UNC Chapel Hill, Sarah Franz is currently in graduate school at the University of Florida, Laura Wright is currently applying to graduate programs, Blair Weaver is still at AASU, and Ramon Hartage is in Medical School at Morehouse College.
Funding Supported by NSF-RUI grant CHE-0848708 from the Organic and Macromolecular Chemistry Program and NSF-MRI CHE-0923153. Additional student support provided by the National Science Foundation’s STEP Program under Award DUE-0856593.

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Title Controlling the radical 5-exo-trig cyclization, and selective synthesis of seco-iso-cyclopropylfurano[e]indoline (seco-iso-CFI) and seco-cyclopropylthiophene[e]indoline (seco-CTI) DNA alkylating subunit of the duocarmycins
Citation Tetrahedron Letters., 2013; 54: 35:4756-4759, Patil P, Cousins K, Smith M, Weiskamp S, Ferrara M, Bruce CD, Lee M.. John Carroll University. Hope College.
Description The synthesis of a duocarmycin analogue that is being investigated as a potential anti-malarial vaccine is optimized to yield only the desired product. Prior synthetic routes have yielded products with unpredictable ratios of the desired indoline product and an undesired quinolone product. Ab initio studies of the radical intermediates in this reaction showed that the indoline radical was significantly less polar than the quinolone radical. By performing the reaction in polar solvents, the indoline radical reactivity was enhanced. As a result, the desired indoline product was favored, and no quinolone product was isolated. The synthesis was repeated more than 20 times on the milligram to gram scale, and the indoline product was the only product in all cases.
Faculty Chrystal Bruce is an Associate Professor at John Carroll University. Moses Lee was Dean at Hope College during this collaboration. Pravin Patil is a post-doctoral fellow at Hope College.
Student Maddi Ferrara (currently employed by Sherwin Williams) completed this work during the academic year 2012-2013 while enrolled in an undergraduate research course. Karalyne Cousins contributed to the work during summer 2012. She graduated from Hope College in May 2013 and is now attending the medical school at the College of Human Medicine, Michigan State University. Mallory Smith and Sarah Weiskamp worked on this project during the fall 2012 and spring 2013 semesters. Both went on to pursue further undergraduate research in summer 2013 at the Van Andel Research Institute and the University of Missouri, Columbia, respectively. Both will be seniors at Hope College this fall.
Funding Funding provided my ACS PRF.

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Title Towards a Dynamic Covalent Molecular Switch: Substituent Effects in Chalcone/Flavanone Isomerism
Citation Organic & Biomolecular Chemistry, 2013; 11: 3421-3423, Mai J, Hoxha E, Morton CE, Muller BM, Adler MJ.. Northern Illinois University
Description This publication describes a novel scaffold for use as a covalent molecular switch, focusing on a preliminary “proof-of-principle” study on the ability to bias chalcone/flavanone isomerism via substitution. A method was developed to monitor this conversion colorimetrically, and several derivatives were analyzed; subsequently, generalizations about the impact of various factors were made, which will help influence the development of functional molecular switches. This switch could be utilized in a vast number of applications, such as for the development of new smart materials or as a tool to study protein folding diseases such as Alzheimer’s and Parkinson’s.
Faculty Marc J. Adler is an assistant professor in the Department of Chemistry & Biochemistry at Northern Illinois University.
Student Jesse Mai and Ermal Hoxha are currently undergraduates at NIU, and Caitlin Morton graduated in May, 2012, and has been since been seeking full-time employment. All three joined the lab in August, 2011, and performed the work as part of a course of independent study. It is also noteworthy that Jesse is a talented artist, as he designed and drew the image that adorned the cover of the edition of the journal in which this work is published. Brian Muller is a first year Ph.D. student.
Funding The work was funded by Northern Illinois University as part of MJA’s startup package.

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Title “Biblical” bronze coins: new insights into their timing and attribution using copper and lead isotopes
Citation Archaeological and Anthropological Science., 2012; 4: DOI: 10.1007/s12520-012-0113-4, Bower NW, Hendin DB, Lundstrom CC, Epstein MS, Keller AT Wagner AR, White ZR.. Colorado College and University of Illinois
Description This study provides one of the first applications of copper isotopes used to help determine the provenance of ore sources used in ancient artifacts. Coupled with lead isotopes, they suggest sources of metal in ancient Judaean coins varied over time between Cyprus, southeastern Turkey, and mines along the Dead Sea Rift.
Faculty Nathan Bower is a Professor of Chemistry at Colorado College, Craig Lundstrom is an Associate Professor of Geology at the University of Illinois, Mike Epstein is an Associate Professor of Chemistry at Mount St. Mary's University, MD, and David Hendin is an Assistant Curator at the American Numismatic Society, NYC, and author of multiple books on Biblical coins.
Student Biochemistry major Austin Keller is currently employed at 1st-Detect in TX. Biochemistry major Andrew Wagner is in graduate school at the University of Oregon. Chemistry major Zach White is in graduate school at the University of Texas, Austin. Austin and Zach did a summer of research in 2011 with followup in 2012-13, and Andrew did an independent research project in the spring of 2011.
Funding This work was supported by Merck-AAAS and Otis and Margaret Barnes Trust grants, and by Colorado College science division research funds.

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Recorded at: 12/5/2013
Title Association of Firearm and Tool Mark Examiners Journal
Citation Association of Firearm and Tool Mark Examiners Journal 2013 Volume 45, Number 1 (Winter), Page 75 - 81, 2013; 45: 1:75-81, Maxwell, Virginia M. , DPhil, Williams, Earl, student at the University of New Haven.. University of New Haven
Description Tool marks are valuable evidence recovered at the scene of crimes involving forced entry. In many cases, particularly residential burglaries, the tool marks are left in wood. This study investigated the effect of differences in relative humidity on tool marks and demonstrated that moisture can significantly change them, hinder identification, and even prevent marks made by the same tool from being linked to each other.
Faculty Virginia Maxwell is an associate professor of forensics and associate dean of forensics at the Henry C. Lee College of Criminal Justice and Forensic Sciences at the University of New Haven
Student Earl Williams completed the work in fall of 2011 to satisfy his capstone research project. Earl graduated in winter 2012 and is currently employed at the State of Connecticut Forensic Science Laboratory as a trainee in the Firearms and Tool Mark section of the laboratory.
Funding The work was supported by the Forensic Science Department at the University of New Haven.

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Title Reduction of artifacts in fluorescence correlation spectroscopy due to sample adsorption on optical glass surfaces
Citation Applied Spectroscopy., 2013; 67: 6:692-698, Turner DK, Wayman AE, Rolando CN, Dande P, Carter PW, Remsen EE.. Bradley University
Description A surface treatment of optical glass surfaces was demonstrated to inhibit the surface adsorption of fluorescent molecules and particles used in fluorescence correlation spectroscopy (FCS) studies. Functionalization of optical glass coverslips with poly(ethylene glycol) 750 and poly(ethylene glycol) 5000 reduced the adsorption of fluorescent dyes, fluorescent-labeled proteins, and fluorescent micelles to the coverslip surface. This approach enabled more accurate determinations of the translational coefficient and hydrodynamic diameters diameters of these species using FCS.
Faculty Edward Remsen is an assistant professor of chemistry.
Student Chelsey Rolando is a recently-graduated senior biochemistry major who participated in this research as a summer researcher in 2011 and for research credit during the 2011 and 2012 school years. Chelsey is currently enrolled in an accelerated nursing program at Bradley University, and she will receive her nursing degree in August 2013.
Funding The research done by Chelsey was supported by a grant from Baxter Healthcare Corporation.

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Recorded at: 12/5/2013
Title Kinetic Studies that Evaluate the Solvolytic Mechanisms of Allyl and Vinyl Chloroformate Esters.
Citation International Journal of Molecular Sciences., 2013; 14: 4:7286-7301, D’Souza MJ, Givens AF, Lorchak PA, Greenwood AE, Gottschall SM, Carter SE, Kevill DN.. Wesley College, Dover, DE
Description Quantitative linear free energy relationships (LFERs) are used to understand and evaluate reactivity in two alkenyl chloroformates due presence of the pi system of the carbon-carbon double bond in proximity to the reaction center .
Faculty Malcolm J. D’Souza is professor of chemistry and director of sponsored research at Wesley College, Dover, Delaware. Dennis N. Kevill is distinguished research professor emeritus of chemistry & biochemistry at Northern Illinois University, DeKalb, Illinois.
Student Aaron Givens (biological chemistry), Peter Lorchak (nursing), Abigail Greenwood (biology), Stacey Gottschall (biological chemistry), and Shannon Carter (biology) completed this research project at Wesley College as part of a sponsored undergraduate directed research program in chemistry. Several of the students have continued in the field of Chemistry: Aaron Givens joined the University of Delaware graduate program in environmental soil chemistry. Peter Lorchak is a registered nurse at the BayHealth Medical Center, DE. Abigail Greenwood works in the quality control department at Medical Diagnostic Laboratory, NJ. Stacey Gottschall is a staff scientist at QPS LLC, DE. Shannon Carter is in the Ph.D. program in environmental soil chemistry at the University of Delaware.
Funding The DE-INBRE grant from NIH-NIGMS (8 P20 GM103446-12); a DE-EPSCoR grant EPS-0814251 from NSF; an NSF ARI-R2 grant 0960503; and the State of Delaware (DE).

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Recorded at: 12/5/2013
Title Kinetic Studies that Evaluate the Solvolytic Mechanisms of Allyl and Vinyl Chloroformate Esters.
Citation Int. J. Mol. Sci., 2013; 14: 7286-7301, D’Souza MJ, Givens AF, Lorchak PA, Greenwood AE, Gottschall SM, Carter SE, Kevill DN.. Wesley College
Description Quantitative linear free energy relationships (LFERs) are used to understand and evaluate reactivity due presence of the pi system of the carbon-carbon double bond in proximity to the reaction center in two alkenyl chloroformates.
Faculty Malcolm J. D’Souza is professor of chemistry and director of sponsored research at Wesley College, Dover, Delaware. Dennis N. Kevill is distinguished research professor emeritus of chemistry & biochemistry at Northern Illinois University, DeKalb, Illinois.
Student Aaron Givens (biological chemistry), Peter Lorchak (nursing), Abigail Greenwood (biology), Stacey Gottschall (biological chemistry), and Shannon Carter (biology) completed this research project at Wesley College as part of a sponsored undergraduate directed research program in chemistry.
Funding Supported by grants from NCRR (5P20RR016472-12), NIGMS (8 P20 GM103446-12), NSF EPS-0814251; and the State of Delaware (DE).

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Recorded at: 12/5/2013
Title Indoles Synthesized from Amines via Copper Catalysis
Citation Organic Letters, 2013; 15: 7:1666-1669, Besandre R, Jaimes M, May JA.. University of Houston
Description New methods for indole synthesis remain important in natural product and medicinal chemistry. We reported a method of synthesizing N-substituted indoles from primary amines through a tandem reaction sequence. Initial condensation of the amine with an alpha-(o-haloaryl)ketone or aldehyde is followed by intramolecular aryl amination catalyzed by CuI. A variety of anilines and alkyl amines, including those with significant steric demands, are converted to indoles in high yields and with varying indole substitution. This method allows for the synthesis of indoles with large and/or complex N-substituents, which are difficult to introduce to existing indoles.
Faculty Dr. Jeremy A. May is an assistant professor of chemistry at the University of Houston.
Student Ronald undertook this work in the last two years of his undergraduate degree as an independent research project. He has applied to and has been accepted into a number of MD/PhD programs, of which he intends to matriculate to the dual degree program offered by the University of Texas Medical Branch and the University of Texas at Austin.
Funding This research was supported by the University of Houston via their Provost 's Undergraduate Research Scholarship and the American Chemical Society via their Summer Undergraduate Research Fellowship Award.

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Recorded at: 12/5/2013
Title Synthesis of cis- and trans-davanoids: artemone, hydroxydavanone, isodavanone, and nordavanone
Citation Synthesis., 2013; 45: 1541-1545, Wan KK, Evans-Klock CD, Fielder BC, Vosburg DA.. Harvey Mudd College
Description A concise and versatile synthesis of antifungal and potentially antifungal natural products is described. Each is prepared in six to eight steps from inexpensive geranyl acetate. Many of these compounds are found in an Indian sage plant oil and have now been synthesized for the first time.
Faculty David Vosburg is an associate professor of chemistry.
Student Kanny Wan initiated this research as a Beckman Scholar in the summer following her junior year and continued it in her senior thesis project. Corwyn Evans-Klock participated as a work study student his junior year and in the summers before and after his junior year with support from NSF REU grant CHE-1005253 and the John Stauffer Charitable Trust. Brian Fielder participated as a work study student his junior year and the following summer with support from the Sherman Fairchild Foundation. Kanny is now a National Science Foundation Graduate Research Fellow in the chemistry PhD program at The Scripps Research Institute, Corwyn is a corps member of Teach For America in Las Vegas, and Brian is still enrolled at Harvey Mudd.
Funding The research was also supported by a Camille and Henry Dreyfus Foundation Faculty Startup Award, the Christian Scholars Foundation, and the Harvey Mudd College Department of Chemistry.

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Recorded at: 12/5/2013
Title Mutagenesis of a Specificity-Determining Residue in Tyrosine Hydroxylase Establishes that the Enzyme is a Robust Phenylalanine Hydroxylase but a Fragile Tyrosine Hydroxylase.
Citation Biochemistry., 2013; 52: 8:1446-1455, Daubner, SC, Avila, AM., Bailey, JO, Barrera, D, Bermudez, JY., Giles, D, Khan, CA., Shaheen, N, Thompson, J, Vasquez, J, Oxley, S, and, Fitzpatrick, PF.. Texas A&M University (TAMU) and University of Texas Health Science Center San Antonio (UTHSCSA)
Description This study was part of an ongoing investigation into the evolution of the aromatic amino acid hydroxylases. An ancient phenylalanine hydroxylase provided the starting gene for the later enzymes, which are critical to neurotransmitter synthesis. This project described the effect of a valine-to-aspartate mutation in a critical position of the active site.
Faculty Fitzpatrick is a professor in biochemistry at UTHSCSA, Daubner is a professor in biological science at St Mary 's University, and Oxley is an associate professor in chemistry and biochemistry at St Mary 's University (StMU).
Student Ms. Avila, (2009-2013), NIH R25 neuroscience program; Mr. Bailey (2008), NSF REU student, now in graduate school at TAMU; Mr. Barrera (2010); Ms. Bermudez (2009), summer undergraduate research fellowship from StMU, now in graduate school at the University of North Texas Health Science Center; Mr. Giles (2011), now in graduate school at UT in Austin; Mrs. Khan (2009-2012), now in graduate school at UTHSCSA; Ms. Shaheen, NIH R25 neuroscience program and McNair scholarship recipient; Mrs. Vasquez (2007), now a medical resident at the UTHSCSA School of Medicine; Mrs. Thompson (2007), finished a M.S. in Nutrition at TAMU and now teaching high school science in Waco TX.
Funding NIH R01 GM047291, Welch Foundation AQ-1245, NIH R25 NS080684, NSF Grant DBI-0552822, DOE McNair Scholars program, StMU SURF Program, and Faculty Development Grant from StMU Vice President for Academic Affairs.

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Recorded at: 12/5/2013
Title Reactions of Os3(CO)12 with carboxylic acids in a microwave reactor; synthesis of Os2(benzoate)2(CO)6, a dinuclear osmium(I) compound with aromatic carboxylate ligands.
Citation Journal of Organometallic Chemistry., 2013; 723: 103-107, Pyper KJ, Jung JY, Newton BS, Nesterov VN, Powell GL.. Abilene Christian UniversityUniversity of North Texas
Description This was the first report of the use of microwave heating to synthesize dinuclear osmium(I) carbonyl complexes with carboxylate ligands, including the first example with an aromatic ligand. Compounds of this type are relatively rare since only four had been previously prepared. We obtained the X-ray crystal structures of two new compounds and reported the first successful direct reaction of Os3(CO)12 with benzoic acid.
Faculty Gregory Powell is a professor of chemistry at ACU. Vladimir Nesterov is the staff crystallographer at UNT.
Student Kayla Pyper, Jade Jung, and Brittney Newton worked on this project at ACU for one summer and two semesters each during 2009-2011. Kayla is currently in a doctoral program in chemistry at the University of Michigan. Jade is employed by American Airlines as a water quality analyst. Brittney is employed as a teacher and she is in the process of applying to graduate programs.
Funding The research was supported by a departmental grant to ACU from The Welch Foundation.

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Recorded at: 12/5/2013
Title Trineopentylphosphine: A Conformationally Flexible Ligand for the Coupling of Sterically Demanding Substrates in the Buchwald-Hartwig Amination and Suzuki-Miyaura Reaction
Citation Journal of Organic Chemistry., 2013; 78: 4649-4664, Raders SM, Moore JN, Parks, JK, Miller AD, Leißing TM, Kelley SP, Rogers RD, Shaughnessy KH.. The University of Alabama
Description This study showed that trineopentylphosphine (TNpP) in combination with palladium provides a highly effective catalyst for the Buchwald-Hartwig coupling of sterically demanding aryl bromides and chlorides with sterically hindered aniline derivatives. Excellent yields are obtained even when both substrates include 2,6-diisopropyl substituents. Notably, the reaction rate is inversely related to the steric demand of the substrates.
Faculty Kevin H. Shaughnessy is associate professor and chair of Chemistry at The University of Alabama.
Student Jackie Parks is currently enrolled in the UA School of Medicine. Ashley Miller is employed by Water Science Technologies.
Funding This work was supported by a grant from NSF (CHE-1058984).

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Recorded at: 12/5/2013
Title Evaluation of the association of mercury(II) with some dicysteinyl tripeptides
Citation Bioorganic Chemistry., 2012; 44: 8-18, Lin X, Brooks J, Bronson M, Ngu-Schwemlein M.. Winston-Salem State University
Description The present study was undertaken to gain insight into the associations of mercury(II) with dicysteinyl tripeptides. We investigated the effects of increasing the distance betweencysteinyl residues on mercury(II) associations and complex formations. The results from this study show that dicysteinyl tripeptides are effective in binding mercury(II) and theyare promising motifs for the design of multi-cysteinyl peptides for binding more than one mercury(II) ion per peptide.
Faculty Maria Ngu-Schwemlein is a professor of chemsitry.
Student Jeremy Brooks is currently working as a chemsitry at Kelly Scientific Resources. Matthew Bronson is a graduating senior.
Funding This research was supported by the NSF RUI Grant CHE 1011859, and the NIH NIGMS SC3 Grant SC3GM088134. J.B. and M.B. acknowledgesupport from the NSF HBCU-Undergraduate Program.

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Recorded at: 12/5/2013
Title Secondary Structural Preferences of Some Antibacterial Cyclooctapeptides in the Presence of Calcium(II)
Citation International Journal of Medicinal Chemistry, 2012; 2012: 730239:Stevens, T., McNeil, N., Lin, X., Ngu-Schwemlein, M.. Winston-Salem State University
Description The purpose of this study is to understand the interactions of some antibacterial cationic amphipathic cyclooctapeptides with calcium(II) and their secondary structural preferences. The results of this study indicate that these cyclopeptides could adopt secondary structural preferences in the presence of calcium(II) amidst a hydrophobic environment to elicit their antibacterial activity. These findings could be useful in facilitating the design of cyclopeptide derivatives that can adopt this beta-sheet-like secondary structure and, thereby, provide a useful molecular template for crafting antibacterial compounds.
Faculty Maria Ngu-Schwemlein is a professor of chemistry
Student Tarshona is currently in a medical program at Meharry University. Nykia is employed and is in the process of applying to a dental program.
Funding Support from the National Institute of Health, NIGMS SCORE Grant SC3 GM088134 is gratefully acknowledged. N.Mc Neil was supported by the NSF HBCU-Undergraduate Program atWinston-Salem State University.

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Recorded at: 12/5/2013
Title A chemical ecological investigation of the allelopathic potential of Lamium amplexicaule and Lamium purpureum.
Citation Open Journal of Ecology., 2012; 2: 4:167-177, Jones CD, Woods KE, Setzer WN.. University of Alabama in Huntsville
Description The overall goal of the project was to test the hypothesis that Lamium amplexicaule and Lamium purpureum, weedy invasive species to North America, use phytotoxic allelochemicals in interplant competition. The essential oils and several essential oil components have been screened for phytotoxic activity on lettuce (Lactuca sativa) and perennial ryegrass (Lolium perenne) as well as nematocidal activity against Caenorhabditis elegans, brine shrimp (Artemia salina) lethality, and insecticidal activity against the red imported fire ant (Solenopsis invicta × richteri). Neither essential oil exhibited notable phytotoxicity or lethality against nematodes, brine shrimp, or fire ants. It is unlikely, therefore, that the allelopathy observed in these Lamium species is due to volatile phytochemical constituents.
Faculty Will Setzer is professor of chemistry.
Student Chelsea Jones and Katie Woods participated in this project as University of Alabama in Huntsville Research and Creative Experiences for Undergraduates participants during the summer of 2012. Chelsea is still enrolled as a chemistry major. Katie graduated with a BS in biology in August, 2012, and is currently enrolled in a rural medicine training program in Auburn University.
Funding

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Recorded at: 12/5/2013
Title A comparative protease stability study of synthetic macrocyclic peptides that mimic two endocrine hormones
Citation Bioorganic and Medicinal Chemistry Letters, 2013; 23: 4:989-995, Ferrie JJ, Gruskos, JJ, Goldwaser, AL, Decker, ME, Guarracino, DA.. The College of New Jersey
Description Peptide therapeutics traditionally have poor proteolytic stability, which can be ameliorated by conformationally constraining the peptide backbone into a macrocyclic ring. We developed three cyclic peptides which mimic endocrine hormones vasopressin and oxytocin and tested their durability against treatment with three specific proteases. Subsequently, we discovered each of the mimics withstood protease treatment with less degradation and/or a slower rate of degradation as compared to both parent hormones and a linear control peptide.
Faculty Danielle Guarracino is an assistant professor of chemistry.
Student John J. Ferrie and Jessica J. Gruskos are current senior undergraduates who will be pursing graduate studies in chemistry (schools to be determined); Ari Goldwaser is a current senior undergraduate who will be pursuing a doctor of osteopathy degree at UMDNJ-SOM. Megan Decker is a former undergraduate student who currently is a graduate student at Duke University. All students performed this work through Independent Study and the TCNJ Mentored Undergraduate Summer Experience (MUSE), on-campus summer research.
Funding The research was supported by The College of New Jersey Academic Affairs (for MUSE) and start-up funds.

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Recorded at: 12/5/2013
Title Submicroliter Electrochemistry and Spectroelectrochemistry Using Standard Electrodes and a Polymer Electrolyte Salt Bridge
Citation Analytical Chemistry., 2013; 85: 6:3059–3063, Flowers PA, Blake DA.. University of North Carolina at Pembroke
Description The development of spectroscopic and electrochemical devices that can accommodate very small samples is of considerable importance to many areas of science and technology. This article describes the design and characteristics of a simple apparatus for the electrochemical and spectroelectrochemical analysis of submicroliter aqueous samples. Excellent performance has been demonstrated via measurements on aqueouss ferricyanide solutions using sample volumes as low as 20 nL.
Faculty Paul Flowers is a professor of chemistry.
Student David Blake is an undergraduate student majoring in chemistry. He assisted Prof. Flowers in conducting the published work during the summer of 2012 with support from an Undergraduate Scholar Assistantship provided by the Pembroke Undergraduate Research and Creativity Center. Mr. Blake is currently applying to graduate programs.
Funding

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Recorded at: 12/5/2013
Title Tunable Crystallization via Osmosis-Driven Transport Across a Droplet Interface Bilayer
Citation CrystEngComm., 2012; 14: 7865-7868, Michalak Z, Fartash D, Haque N, Lee, S.. Iona College
Description This work is significant for future applications of droplet technology in crystallizing targets such as proteins, where the availability of ever newer methods for inducing crystal formation are consistently in demand. In addition, it is expected that the interaction of ions and lipids in a monolayer and bilayer should be manifested in the permeability of species across the bilayer, providing an intriguing tool to study controlled crystallization, in areas of sustained interest such as biomineralization and protein crystallization.
Faculty Sunghee Lee is an associate professor and chair of chemistry.
Student All three coauthors, Zuzanna, Darius, and Nousin, are currently seniors enrolled in the chemistry/biochemistry program at Iona College, New Rochelle, NY.
Funding The authors would like to acknowledge the financial support from the National Science Foundation. NH thanks the Patrick J. Martin Foundation for Scholarship.

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Recorded at: 12/5/2013
Title Ion Pairing and Dynamics of the ionic liquid [C6mim][NTf2] in the low-dielectric solvent chloroform
Citation J. Phys. Chem. B, 2012; 116: 11488-11497, Scharf NT, Stark A, Hoffmann, MM.. The College at Brockport, State University of New York
Description Ionic liquids (ILs) are salts that are liquid below 100°C. Unlike inorganic salts ILs are often very soluble in organic solvents of low polarity. A quantitative description of such IL-solvent solutions is currently not available but will have to include knowledge about the present equilibria of dissociated ions, ion pairs and aggregates, which is the subject of this work. We found that the average radius of all species present undergoes a maximum at rather low IL concentration, which we interpreted by mass transport becoming dominated by ion pairs jumping from aggregate to aggregate rather than aggregates moving through the medium on their own.
Faculty Markus Hoffmann is a Professor of Chemistry at The College at Brockport. Annegret Stark is a "Privat Dozent" at the Institute for Industrial Chemistry at the University of Leipzig, Germany
Student Nathan Scharf graduated from Brockport in 2012 with a double major in Chemistry and Biology. The cited work cited was conducted in the summer of 2011. Nathan presented this and other research a number of times including oral presentations at the National Conference on Undergraduate Research 2011 at Ithaca College and 2012 at Weber State University. He is now seeking a Ph.D. in Biochemistry at the University of Michigan, Ann Arbor where he was accepted for the fall of 2012.
Funding The research was supported by the National Science Foundation under RUI-Grant No. 0842960

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Title CXCR4 chemokine receptor antagonists: nickel(II) complexes of configurationally restricted macrocycles
Citation Dalton Transactions, 2012; 41: 37:11369-11377, Smith R, Huskens D, Daelemans D, Mewis RE, Garcia CD, Cain AN, Carder Freeman TN, Pannecouque C, De Clercq E, Schols D, Hubin TJ, Archibald SJ.. Southwestern Oklahoma State University University of Hull (UK) Rega Institute for Medical Research (Belgium)
Description Highly potent nickel(II) macrocycle complexes(IC50 = 14 nM) were synthesized and their ability to disrupt the CXCR4 signaling process was assessed. Crystallographic characterization of model compounds determined the geometric parameters likely required for CXCR4 binding. The most active compound was tested in several anti-HIV assays and showed high potency (EC50 = 13 nM) against CXCR4-using viruses, with no observed cytotoxicity.
Faculty Tim Hubin is an associate professor of chemistry.
Student Courtney Garcia, Amy Cain, and TaRynn Carder Freeman, all chemistry majors, participated in research for credit, and later as paid research assistants during their junior and senior years. Courtney is currently in the neurology doctoral program at Baylor. Amy is currently in the chemistry doctoral program at the University of British Columbia. TaRynn is currently in the DO program at Oklahoma State University.
Funding Research was supported, in part, by Junior Investigator Grants (TJH) and Undergraduate Research Awards to CDG and ANC from Oklahoma-INBRE supported by NCRR and NIGMS of NIH.

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Recorded at: 12/5/2013
Title Time-resolved vibrational spectroscopy of [FeFe]-hydrogenase model compounds.
Citation J. Phys. Chem. A., 2012; 116: 27:7261-7271, Bingaman JL, Kohnhorst CL, Van Meter GA, McElroy BA, Rakowski EA, Caplins BW, Gutowski TA, Stromberg CJ, Webster CE, Heilweil EJ.. Hood College, The University of Memphis, National Institute of Standards and Technology
Description Model compounds of the [FeFe]-hydrogenases are of great interest as potential catalysts for the production of hydrogen gas. This work looked at the ultrafast behavior of two of these model compounds when exposed to picosecond pulses of visible or ultraviolet light. The compounds were shown to undergo two different photo-dissociation mechanisms, with the amount of each mechanism depending on the wavelength of the pump pulse.
Faculty Christopher Stromberg is an associate professor of chemistry at Hood College and Chair of the Department of Chemistry and Physics. Charles Edwin Webster is an Associate Professor at the University of Memphis. Edwin Heilweil is a Research Chemist at the National Institute of Standards and Technology.
Student Jamie Bingaman (2010-2012), Casey Kohnhorst (2008-2010), Glenn Van Meter (2009-2011), Brent McElroy (2011-2012), Elizabeth Rakowski (2008-2009), Benjamin Caplins (2006-2008), and Tiffany Gutowski (2007-2008) participated through Hood’s Summer Research Institute. Jamie wrote this paper as her Departmental Honors Thesis. Jamie is a Ph.D. student at Pennsylvania State University. Casey is a Ph.D. student at the University of Maryland, Baltimore County. Glenn is a Manufacturing Technician at Lifeline Cell Technology. Brent is continuing his studies towards a B.A. Elizabeth is an Environmental Lab Technician for Martel Laboratories. Benjamin is a Ph.D. student at the University of California, Berkeley. Tiffany is an Operations research Analyst for the U.S. Army Material Systems Analysis Activity and is pursuing an M.A. at the University of Delaware.
Funding The work was primarily funded through Hood College’s Summer Research Institute program and Cooperative Agreement Numbers 70NANB7H6135 and 70NANBH9125 from the National Institute of Science and Technology.

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Recorded at: 12/5/2013
Title Identification of Novel Nitrosative Stress Inhibitors through Virtual Screening and Experimental Evaluation
Citation Mol. Inf., 2012; 31: 2:167-172, Sirimulla S, Pal R, Raparla M, Bailey JB, Duran R, Altamirano AM, Herndon WC, Narayan M.. Northern Arizona University University of Texas at El Paso
Description The work describes identification of four potent polyphenolic compounds as nitrosative stress inhibitors. The aim of this study was to find molecules similar to curcumin which can assist in decreasing nitrosative stress and possess enhanced bioavailability.
Faculty Suman Sirimulla is a Lecturer in the Department of Chemistry & Biochemistry, Northern Arizona University.
Student Jake Bailey is a senior at Northern Arizona University and is currently in process of applying to graduate programs.
Funding

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Recorded at: 12/5/2013
Title Direct Observation of Spiropyran Phosphorescence in Imidazolium Ionic Liquids
Citation Chem. Phys. Lett., 2013; 556: 102-107, Naughton SP, Gaudet RM, Leslie AA, Keirstead AE.. University of New England
Description The study describes the luminescence behavior of a novel “on-off” molecular switch (the spiropyran) in a series of ionic liquids which are thought to be “green” alternatives to conventional solvents. Specifically, the spiropyran was shown to emit both red fluorescence and blue-green phosphorescence in the ionic liquids compared to only fluorescence in molecular solvents, and is the first reported example of spiropyran phosphorescence in ionic liquids. This type of system could be used to form a robust two-state-two-color emitting “switch” device for future nanotechnology applications.
Faculty Amy Keirstead is an Assistant Professor of Chemistry.
Student Robyn synthesized the spiropyran in 2009-10 and is currently employed by Sigma-Aldrich in Natick, MA. Sean and Anne carried out the preliminary experiments of the spiropyran in ionic liquids (including optimizing sample preparation) in 2011 and Sean completed the remaining spectroscopic investigations during 2012 as part of a Chemistry Research course. Anne and Sean are still enrolled as undergraduate students; Sean plans to pursue a Ph.D. program in Biochemistry starting in Fall 2013.
Funding Funding was provided by the UNE College of Arts and Sciences, the UNE Vice-President for Research, the Maine Space Grant Consortium and the Green Family Foundation.

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Recorded at: 12/5/2013
Title Simplified procedure for encapsulating cytochrome c in silica aerogel nanoarchitectures while retaining gas-phase bioactivity
Citation Langmuir., 2012; 28: 14756-14765, Harper-Leatherman AS, Iftikhar M, Ndoi A, Scappaticci SJ, Lisi GP, Buzard KL, Garvey EM.. Fairfield University
Description This paper describes a convenient synthesis of nanostructured aerogels that encapsulate the functional protein, cytochrome c, without the previously required need for gold nanoparticles. The method greatly simplifies the bioaerogel synthesis and takes out the need for time-consuming and expensive synthesis or purchase of metal nanoparticles. There have been few reports on encapsulating proteins in aerogels, so this work is a significant step forward to finding a more general procedure for encapsulating other proteins in aerogels for potential future bioanalytical devices.
Faculty Amanda S. Harper-Leatherman is an assistant professor of chemistry.
Student Mariam Iftikhar, Adela Ndoi, Steven Scappaticci, and Elizabeth Garvey each contributed to this research during the summer of each of their sophomore years. Kaitlyn Buzard contributed during the summer of her junior year. George Lisi contributed during his senior year for academic credit. Mariam is a Ph.D. student at UC San Diego, Adela is employed at New Brunswick Scientific, Steven completed his master 's degree at Georgia Tech, George is a Ph.D. student at Dartmouth, Kaitlyn is applying for medical school, and Elizabeth is completing her senior year at Fairfield University.
Funding Support was provided by a Cottrell College Science Award from the Research Corporation for Science Advancement and Fairfield University 's College of Arts & Sciences and Chemistry & Biochemistry Department.

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Recorded at: 12/5/2013
Title Lead memory in general aviation aircraft engine emissions
Citation Journal of Aviation Technology and Engineering., 2012; 1: 2:74-78, DeMik, R.J., Keleher, J.J., Kasak, N.A., Keller, J.C., Mazza, A.R., & Raess, J.R.. Lewis University
Description There is interest from environmental organizations and regulating agencies to eliminate lead and reduce pollutants emitted into the atmosphere from general aviation aircraft using 100LL aviation gasoline (Avgas). The purpose of this study is to determine the amount of time required for engines to be free of lead emissions and lead cleansing decay profiles when first introduced to operation using an alternative lead-free fuel designated as 100SF. Results of this study revealed that a mean engine run time of 21minutes and 20 seconds was needed before aircraft engines were free of measurable lead. Results lend support for 100SF as a lead free alternative fuel source that also acts as a lead cleanser for general aviation aircraft engines.
Faculty Dr. Randal DeMik is an associate professor of aviation and transportation studies and Dr. Jason Keleher is an assistant professor of chemistry.
Student Alessandro Mazza is an undergraduate student in chemistry and participated in the research as a summer student researcher. Natalie Kasak, Julius Keller, and Jordan Raess are aviation graduate students that participated in the research as part of their graduate capstone experience.
Funding This research was sponsored by a grant from The Colonel Stephan S. And Lyla Doherty Center for Aviation and Health Research.

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Recorded at: 12/5/2013
Title The Quasi-Liquid Layer of Ice under Conditions of Methane Clathrate Formation
Citation J. Phys. Chem. C., 2012; 116: 12172-12180, Shepherd TD, Koc MA, Molinero V.. University of Utah and Westminster College
Description Experiments suggest that the quasi-liquid layer (QLL) at the surface of ice may play an important role in the nucleation of clathrate hydrates from ice. Molecular dynamics simulations were run to determine the structure of the QLL under conditions amenable to clathrate formation at various temperatures. These results are relevant for the understanding the mechanism of formation of hydrate clathrates from ice.
Faculty Tricia D. Shepherd is an Associate Professor of Chemistry at Westminster College. Valeria Molinero is a Associate Professor of Chemistry at the University of Utah
Student Matthew A. Koc is currently a senior at Westminster College expecting to graduate with a B.S. in Chemistry and Physics. He participated in this research through the 2010 Gore Undergraduate Summer Research Experience.
Funding This research was supported by the National Science Foundation through the award CHE-1012651 (to V.M.) and the Westminster College Gore Math & Science Endowment (to T.D.S. and M.A.K.).

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Recorded at: 12/5/2013
Title Structural analysis of the Asn152Gly mutant of P99 cephalosporinase
Citation Acta Cryst D., 2012; 68: 1189-1193, Ruble JF, Lefurgy ST, Cornish VW, Powers, RA.. Grand Valley State University
Description We determined the X-ray crystal structure of a point mutant of the antibiotic resistance enzyme, P99 beta-lactamase in an effort to elucidate the structural reasons for its extended-spectrum activity. Unexpectedly, we discovered the engineered histidine tag bound in the active site. From a drug design perspective, this structure may suggest potential binding sites that could be exploited to discover novel inhibitors for this enzyme.
Faculty Rachel Powers is an associate professor of chemistry.
Student Jim worked on this project during his last two years as an undergraduate student at Grand Valley. Jim was instrumental in advancing this project, which was conducted in collaboration with Virginia Cornish's group at Columbia University. He is currently a graduate student in pharmacology at the University of Washington.
Funding This research project was funded by a Cottrell College Science Award from Research Corporation and an NSF-Advance professional development grant, which were awarded to Rachel Powers.

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Recorded at: 12/5/2013
Title Geographical analysis of ‘conflict minerals’ utilizing laser-induced breakdown spectroscopy
Citation Spectrochim Acta B., 2012; 74: 131-136, Hark RR, Remus JJ, East LJ, Harmon RS, Wise MA, Tansi BM, Shughrue KM.. Juniata College
Description Laser-induced breakdown spectroscopy (LIBS) offers a means of rapidly distinguishing different geographic sources for a mineral on the basis of a geochemical fingerprint. An application of this approach with potentially significant commercial and political importance is the spectral fingerprinting of ‘conflict minerals’ such as columbite-tantalite (“coltan”). A geographically diverse set of 57 samples from 37 locations around the world was analyzed using a commercially available LIBS system. Partial Least Squares Discriminant Analysis (PLSDA) resulted in a correct place-level geographic classification at success rates above 90%. The possible role of rare-earth elements (REE’s) as a factor contributing to the high levels of sample discrimination was explored.
Faculty RR Hark is in the Department of Chemistry at Juniata College. JJ Remus is in the Department of Electrical and Computer Engineering at Clarkson University. RS Harmon is a geochemist with the Department of Marine, Earth & Atmospheric Sciences at North Carolina State University. MA Wise is a geologist with the Smithsonian Institution.
Student Ben Tansi did this research during the summer of 2011 and was involved in the project throughput the 2011-2012 academic year. Last summer summer did an internship at the University of Massachusetts-Amherst in the field of polymer chemistry.Katrina ('Katie') Shughrue did this work during the 2010-2011 academic year as part of her senior thesis on LIBS analysis of conflict minerals. She graduated in May 2011 and is now employed by an environmental consulting firm in the Philadelphia area.
Funding The research was supported by funding from the II-VI Foundation.

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Recorded at: 12/5/2013
Title MALDI-TOF/TOF CID Study of Poly(butylene adipate) Fragmentation Reactions
Citation Royal Soc Chem Adv., 2012; 2: 10:4135-4151, Gies AP, Ellison ST, Chakraborty, Kwiecien, NW, Hercules DM.. Vanderbilt University
Description CID fragmentation identified both expected and 'unexpected' products in poly(butylene adipate prepared by melt polymerization. The chemical nature of the species were identified. The lowest energy pathway of fragmentation was determined. End groups were identified.
Faculty David M. Hercules is Centennial Professor of Chemistry, Emeritus.
Student The two undergraduates were Amit Chakraborty and Nick Kwiecien. Work was performed as part of their hionors theses and provided information key to the overall interpretation. Amit is currently in medical school at U of Kentucky and Nick is a graduate student in chemistry at U of Wisconsin, Madison.
Funding The research was supported by the NSF EPSCoR program, and the Searle SyBBURE program and the Chemistry Department of Vanderbilt University.

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Recorded at: 12/5/2013
Title Evaluation of Electronic Effects in the Solvolyses of p-Methylphenyl and p-Chlorophenyl Chlorothionoformate Esters
Citation J. of Chem., 2012; 2013: 2485341-2485349, D'Souza MJ, Hampton ON, Sansbury BM, Kevill DN.. Wesley College
Description Chlorothionoformate esters are a class of compounds with high fungicidal activity that are also cytotoxic. Hence a complete evalaution and understanding of their mechanism of reaction is essential. In this article p-tolyl chlorothionoformate and p-chlorophenyl chlorothionoformate are studied in a variety of organic mixtures and we demonstrate the occurrence of simultaneous side-by-side addition-elimination and unimolecular ionization mechanisms.
Faculty Malcolm J. D'Souza is profeesor of chemisty at Wesley College.
Student Olivia Hampton is a biology senior and Brett Sansbury is a junior in biological chemistry. Both undergraduates completed this research project as participants in the Wesley College Directed Research Program in Chemistry that is sponsored by the DE-EPSCoR and DE-INBRE grants.
Funding The research is supported by grants from NIH-NCRR (5P20RR016472-12) and NIH-NIGMS (8 P20 GM103446-12, a National Science Foundation (NSF) Delaware EPSCoR Grant EPS-0814251, and a NSF ARI-R2 Grant 0960503.

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Recorded at: 12/5/2013
Title Soluble, Semi-crystalline PEEK Analogs Based on 3,5- Difluoro Benzophenone: Synthesis and Characterization
Citation Polymer, 2012; 53: 2327-2333, Fortney, A, Fossum, E. Wright State University
Description A series of poly(ether ether ketone), PEEK, engineering thermoplastics were prepared in which the extent of crystalline content, solubility, and thermal properties were tailored. The incorporation of specific ratios of geometric isomers of the more traditional PEEK monomers allowed the synthesis of PEEK analogues with enhanced solubility characteristics, but maintaining the substantial advantageous properties afforded by the presence of crystalline regions.
Faculty Eric Fossum is a Professor of Chemistry
Student Andria Fortney, a senior chemistry major, participated in the research as an undergraduate research assistant. She is currently in a doctoral program in chemistry at Carnegie Mellon University.
Funding The research was supported by a grant from the National Science Foundation

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Recorded at: 12/5/2013
Title Preparation of 3-bromo-L-tyrosine and 3,5-dibromo-L-tyrosine
Citation Amino Acids., 2012; 0: Phillips RS, Busby S, Edenfield L, Wickware K.. University of Georgia, Athens, GA
Description We developed a new and simpler procedure for selective bromination of L-tyrosine. This reaction uses safer reactants than previous procedures. Bromotyrosine is a precursor for a family of biologically active alkaloids.
Faculty Dr. Robert S. Phillips is Professor of Chemistry and of Biochemistry and Molecular Biology at the University of Georgia.
Student Susan Busby and Kevin Wickware both participated in the research as undergraduates, Susan in 2001 and Kevin in 2009. Susan is currently employed and Kevin is attending pharmacy school. Leia Edenfield participated in the project for two semesters in 2009-2010 through undergraduate Honors research courses. She graduated in 2010 with a major in Chemistry and is currently a first year medical student.
Funding The project was funded by the University of Georgia.

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Recorded at: 9/10/2012
Title 2-Cyano-1-methylpyridinium nitrate
Citation Acta Cryst E., 2012; 68: o1653, Koplitz LV, Mague JT, Kammer MN, McCormick CA, Renfro HE, Vumbaco DJ.. Loyola University New Orleans
Description Synthesis and determination of the crystal structure of the title compound is part of a larger project to study variations in crystal architecture for a suite of compounds containing similar organic cations in order to correlate trends in calculated properties of these cations (dipole moment, charge distribution, interaction energies, etc.) with observed properties of the crystalline compounds and their melts (melting point, crystal structure, conductivity, etc.). The layers in this nitrate salt are separated by only 306 pm which is a small distance compared to other similar crystals, including graphite with atomic sheets 335 pm apart.
Faculty Lynn Koplitz is a professor of chemistry at Loyola University. Joel Mague is a professor of chemistry at neighboring Tulane University.
Student Michael Kammer graduated in May 2012 with a B.S. in physics. David Vumbaco also graduated in the spring of 2012 with a B.S. in biology. Both alumni are currently working and applying to graduate school. Cameron McCormick is a rising junior majoring in physics and Heather Renfro is a rising sophomore majoring in chemistry. All four students worked together doing undergraduate research during the 2011-2012 academic year.
Funding This research was funded by Loyola 's SCORE (Summer Collaborative Outreach and Research Experience) program which supported Michael during summer 2011 and by endowed funds associated with the Vicknair Distinguished Professorship.

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Recorded at: 9/10/2012
Title Use of Linear Free Energy Relationships (LFERs) to Elucidate the Mechanisms of Reaction of a γ-Methyl-β-alkynyl and an ortho-Substituted Aryl Chloroformate Ester
Citation Int. J. Mol. Sci., 2012; 13: 665-682, D 'Souza MJ, Knapp JA, Fernandez-Bueno GA, Kevill DN. Wesley College
Description The esters studied in this project are precursors to a variety of herbicidal products and are also used in pharmaceutical formulations. Successful elucidation of the mechanism of reaction will result in more efficient synthetic methodologies being developed.
Faculty Malcolm J, D 'Souza is Professor of Chemistry at Wesley College. Dennis N. Kevill is Emeritus Distinguished Research Professor of Chemistry at Northrn Illinois University.
Student Jaci Knapp is currently employed by ACell Inc. in MD. Gabriel Fernandez-Bueno is a junior at Wesley majoring in Biological Chemistry.
Funding This research was supported by the NIH-NIGMS DE-INBRE grant; a NSF DE-EPSCoR grant; and a NSF ARI-R2 grant 0960503. Gabriel Fernandez-Bueno received a NASA/Delaware Space Grant (NNG05GO92H) Undergraduate Tuition Scholarship.

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Recorded at: 9/10/2012
Title Advanced signal processing analysis of laser-induced breakdown spectroscopy data for the discrimination of obsidian sources
Citation Appl. Optics., 2012; 51: 7:B65-B73, Remus JJ, Harmon RS, Hark RR, Potter IK, Bristol SK, Baron D, Haverstock G, East LJ.. Juniata College
Description Obsidian is a natural glass of volcanic origin and a primary resource used by indigenous peoples across North America for making tools. This study examined how laser-induced breakdown spectroscopy (LIBS) can be used to identify obsidian from different sources on the basis of its ‘geochemical fingerprint’. Discrimination of samples from major obsidian areas in north-central California was possible with an accuracy of greater than 90% using partial least-squares discriminant analysis (PLSDA), a common chemometric technique for performing statistical regression on high-dimensional data.
Faculty JJ Remus is at Clarkson University. RS Harmon is at North Carolina State University. Richard Hark is a professor and IK Potter and SK Bristol were both students in the Department of Chemistry at Juniata College. D Baron is with the Bureau of Land Management. G Haverstock is at California State University. LJ East is with Applied Spectra, Inc.
Student Samantha Bristol did this work as part of her senior thesis in 2010-2011 and Ian Potter finished up the project during the summer of 2011. Samantha entered a Masters program in geochemistry at Iowa State University following her graduation in 2011. Ian graduated in 2012 and is starting a job with a biomedical research company in State College, PA.
Funding The research was supported by funding from the II-VI Foundation and a grant from the Army Research Office (60674-EV).

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Recorded at: 9/10/2012
Title Cu(II), Ag(I) and Pt(II) bipyridine oligomer metallomacrocycles that function as efficient host complexes for the encapsulation of alkali ion guests.
Citation Inorg. Chim. Acta., 2012; 383: 332-340, Harris M, Sanders A, Velardo S, McMahon L, Houser K, Scarino J.. Lebanon Valley College
Description A series of ethylene-oxide-bridged bipyridine oligomers were synthesized and coordinated to various transition metals to form macrocyclic [Cu(II) and Ag(I)] and pseudo-macrocyclic [Pt(II)] host architectures. These complexes function as efficient and selective host molecules for a series of alkali ion guests (Na+, K+, and Cs+) during liquid-liquid extraction and ion-transport studies. These complexes may function as environmental sensors and heavy metal atom remediation devices.
Faculty Marc Harris is an associate professor of chemistry at Lebanon Valley College.
Student The research presented in this article was completed during the summer undergraduate research program at Lebanon Valley College in 2011. Allix Sanders is currently in a Ph.D. program at Johns Hopkins University. Stephanie Velardo is currently a senior chemistry major. Lindsey McMahon graduated this year and is applying to graduate programs in biochemistry. Kenneth Houser is employed in private industry and Johanna Scarino is completing her Ph.D. in chemistry at Princeton University.
Funding This undergraduate research was supported by a grant provided by Merck and AAAS and through an internal LVC grant.

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Recorded at: 9/10/2012
Title Site-specific hydrogen exchange and hydrogen transfer processes preceding the fragmentation of long-lived radical cations of ethyl dihydrocinnamate and related arylalkanoates.
Citation Intl. J. Mass Spectr., 2012; 316: 206-215, Amick AW, Hoegg E, Harrison S, Houston KR, Hark RR, Reingold ID, Barth D, Letzel MC, Kuck D.. Washington College, Juniata College, and Bielefeld University, Germany.
Description An electron ionization study on the fragmentation of metastable molecular radical cations of ethyl dihydrocinnamate, several deuterium-labeled isotopomers and related arylalkanoic acid esters was performed by mass-analyzed ion kinetic energy (MIKE) spectrometry. A highly specific H/D interchange involving the four hydrogen atoms at the benzylic- and ortho-positions was found to occur. This represents another striking case of complete 4H–scrambling that enables the molecular ion to fully equilibrate the interchanging hydrogen atoms prior to fragmentation. A mechanism rationalizing these observations and extending previously suggested mechanisms is proposed involving a series of distonic ions and the intermediacy of an ion/neutral complex. Interestingly, this research was developed from a sophomore-level laboratory course project.
Faculty Aaron W. Amick is an assistant professor in the Chemistry Department at Washington College. Richard R. Hark and I. David Reingold (recently retired) are in the Chemistry Department at Juniata College. Dieter Barth, Matthias C. Letzel, Dietmar Kuck are faculty members at Bielefeld University, Germany.
Student Edward Hoegg and Sean Harrison worked on this project during the summer of 2010. Edward graduated in May 2011 and is currently working at the Department of Energy. Sean graduated in May 2012 and will be attending Pharmacy School. Katelyn Houston worked on this project during the spring of 2011. She graduated in May 2012 and is preparing to begin a PhD program in chemistry at the University of North Carolina-Chapel Hill.
Funding This research was graciously funded by Washington College.

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Recorded at: 9/10/2012
Title Thermosolvatochromism of nitrospiropyran and merocyanine free and bound to cyclodextrin
Citation J. Phys. Chem. B, 2012; 116: 8:2483-2491., Burke K, Riccardi C, and Buthelezi T.. Wheaton College
Description We investigated the thermosolvatochromism of nitrospiropyran and merocyanine free and bound to cyclodextrin in dimethysulfoxide (DMSO)-water binary system. The nitrospiropyran interconverts to merocyanine in response to heat or light. We converted nitrospiropyran (SP) to merocyanine (MC) by heating the sample to 55 oC. When cooled to 25 oC the MC sample converted back to SP. We found that the interconversion of spiropyran to merocyanine in DMSO-water is stable and does not suffer from thermal or photofatigue. Acquired steady-state absorption and emission spectra reveal that the merocyanine free and bound to cyclodextrin could be used as a polarity probe for DMSO-water binary solutions.
Faculty Thandi Buthelezi, Ph.D., Assistant Professor of Chemistry
Student Kathryn Burke, biology major, participated in the research during her senior year as a Wheaton Research Partnerships research assistant. Kathryn graduated in May 2012 and is employed. She is in the process of applying to graduate programs. Caterina Riccardi, chemistry major, participated in the research during her senior year for independent study credit. She graduated in May 2011 and she will start a Ph.D. program in chemistry at the University of Connecticut in fall 2012.
Funding The research was supported by Wheaton College.

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Recorded at: 7/12/2012
Title Novel Fluorinated Indanone, Tetralone and Naphthone Derivatives: Synthesis and Unique Structural Features
Citation Appl Sci., 2012; 2: 1:61-99, Sloop JC, Boyle PD, Fountain AW, Gomez C, Jackson JL, Pearman R, Schmidt RD, Weyand J.. United States Military AcademyGeorgia Gwinnett College
Description The present study focused on the synthesis of fluorinated indanones, tetralones and naphthones via selective fluorination, aldol and Claisen condensations. Interesting and previously unreported keto-enol behavior and structural features were confirmed by NMR spectroscopy and X-ray crystallographic methods.
Faculty Joseph Sloop is an associate professor at GGC. Paul Boyle is director of the NCSU X-ray facility. Augustus Fountain is chief chemist at Edgewood Chemical and Biological Center, James Jackson works for the USA Corps of Engineers. Robert Pearman is associate professor at USMA. Robert Schmidt is a post-doctoral researcher at NCSU.
Student Jon Weyand began work on this independent research project in 2007 and currently serves as a physician in the US Army. Cristina Gomez continued work on this project in 2008 and currently serves as a commissioned officer in the US Army.
Funding This research was supported by the USMA (C&LS-02-07) Faculty Research Grant Program and the GGC SST Faculty Research Fund.

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Recorded at: 7/12/2012
Title 2-(Thiophen-2-yl)-1-(thiophen-2-ylmethyl)- 1H-benzimidazole
Citation Acta Cryst. E, 2012; 68: o420, Geiger DK, Geiger HC, Willams L, Noll BC.. State University of New York-College at Geneseo
Description This work describes the molecular structure of the title compound as determined by single crystal X-ray crystallography. The novel benzimidazole derivative described is one of a series of compounds being explored for potential use in chemical sensors.
Faculty David Geiger is distinguished teaching professor of chemistry and H. Cristina Geiger is a lecturer of chemistry at Geneseo. Bruce Noll is a senior applications scientist at Bruker.
Student Leo Williams is a formulations technical analyst at NBTY. He was a research student as part of a directed study. He graduated from Geneseo in May 2011.
Funding This work was supported by a Congresssionally-directed grant from the US Department of Education for the X-ray diffractometer (grant P116Z100029) and a grant from the Geneseo Foundation.

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Recorded at: 7/12/2012
Title Amine-directed intramolecular hydroacylation of alkenes and alkynes.
Citation Tetrahedron Lett., 2012; 53: 10:1275-1277, Bendorf HD, Ruhl KE, Shurer AJ, Shaffer JB, Duffin TO, LaBarte TL, Maddock ML, Wheeler OW.. Lycoming College
Description Benzazepines are biologically active and, as such, are of interest as pharmaceutical agents. However, the medium-ring moiety that is present in these compounds presents a synthetic challenge. This paper reports a method for the rapid and efficient synthesis of benzazepines and related medium-ring nitrogen heterocycles via heteroatom-directed rhodium-catalyzed intramolecular hydroacylation.
Faculty Holly Bendorf is an associate professor of chemistry.
Student Kyle Ruhl conducted much of this research for his senior honors thesis. He is enrolled in the Ph.D. program in chemistry at Colorado State. Chemistry majors Andrew Shurer, Tess Duffin, Theresa LaBarte, Michelle Maddock, and Oscar Wheeler each completed at least one semester of research as part of their senior capstone experience. Jennie Shaffer, a chemistry minor, completed a semester of research as an independent study. Andrew is employed at Martek Biosciences, Tess is pursuing a Masters in chemistry at Villanova University, Theresa is completing her medical residency, Michelle works for Covance, Inc., Oscar is in the chemistry Ph.D. program at the University of Utah, and Jennie is employed by Susquehanna Health Services.
Funding We are grateful for support from the Petroleum Research Fund (ACS-PRF #49342-UR1) and by the alumni-supported Lycoming College Chemistry Research Fund. KER acknowledges a Joanne and Arthur Haberberger Fellowship.

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Recorded at: 7/12/2012
Title Microwave, infrared and Raman spectra, r0 structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentane.
Citation J Chem Phys., 2012; 163: 4:044306/1-044306/10, Durig JR, Panikar SS, Obenchain DA, Bills BJ, Lohan PL, Peebles RA, Peebles SA, Groner P, Guirgis GA, Johnston MD.. College of Charleston, University of Missouri-Kansas City and University of Eastern Illinois
Description The microwave spectrum of 1-fluoro-1-silacyclopentane, c-C4H8SiHF has been recorded and 87 transitions for the 28Si, 29Si, 30Si, and 13C isotopomers have been assigned for a single conformer. IR spectra of the gas and solid and Raman spectra of the solid and liquid indicated the presence of a single conformer with no symmetry which is consistent with the twist form conformation which is contrary to the prediction from ab initio calculations that the envelope axial and equatorial conformers should be most stable.
Faculty Gamil A. Guirgis is a University Professor of Chemistry
Student Michael D. Johnston participated in the research for Introductory Research credit and he is currently a graduate student at the University of Massachusetts at Amherst
Funding

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Recorded at: 7/12/2012
Title Infrared and Raman spectra, ab initio calculations, conformational stability and vibrational assignment of 1-bromo-1-silacyclopentane.
Citation Spectrochim Acta., 2011; 79: 5:858-866, Guirgis GA, Panikar SS, Klaassen JJ, Purohit SS, Johnston MD, Durig JR.. College of Charleston and University of Missouri-Kansas City
Description The infrared and Raman spectra of gas, liquid and solid of 1-bromo-1-silacyclopentane have been recorded and the vibrational data indicate the presence of a single conformer with no symmetry which is consistent with the twisted form. Ab initio calculations with a variety of basis sets up to MP2(Full)/6-311+G(2df,2pd) predict the envelope-axial and envelope-equatorial conformer to be a saddle points with nearly the same energies.
Faculty Gamil A. Guirgis is a University Professor of Chemistry.
Student Michael D. Johnston participated in the research for Introductory Research credit and he is currently a graduate student at the University of Massachusetts at Amherst.
Funding

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Recorded at: 7/12/2012
Title Push–pull macrocycles: Donor–acceptor compounds with paired linearly conjugated or cross-conjugated pathways
Citation J. Org. Chem., 2012; 77: 2285–2298, Leu WCW, Fritz AE, Digianantonio KM, Hartley CS.. Miami University Oxford, Ohio
Description This project focuses on the design, synthesis, and characterization of organic compounds for controlled intramolecular electron transport. Our long-term goal is to use such materials as functional materials (e.g., for photovoltaics) or single-molecule devices. In this paper, we reported a class of molecules we call “push–pull” macrocycles. We showed that the symmetry of these structures reduces the intramolecular electronic coupling, which could be useful in the design of molecules with switchable electron transport rates.
Faculty C. Scott Hartley is an Assistant Professor of Chemistry and Biochemistry.
Student Katherine Digianantonio worked on this project in 2010 and 2011 through independent study. She is currently in graduate school at Princeton.
Funding Air Force Office of Scientific Research.

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Recorded at: 7/12/2012
Title ortho-Phenylene oligomers with terminal push-pull substitution
Citation Org. Biomol. Chem., 2012; 10: 3398–3405, He J, Mathew SM, Cornett SD, Grundy SC, Hartley CS.. Miami University Oxford, Ohio
Description In this project, we continued our work on the ortho-phenylenes, a fundamental class of conjugated polymers developed here at Miami. We prepared a series of o-phenylenes functionalized with electron-donating and accepting substituents. These compounds were used to probe electronic communication through the o-phenylene framework. Also, and more significantly, we showed that the conformational behavior (folding) of the o-phenylenes is sensitive to substituent effects. We had previously shown that these compounds tend to fold into well-defined helices. Here we showed that this folding process can be probed and controlled using chemical functionalization.
Faculty C. Scott Hartley is an Assistant Professor of Chemistry and Biochemistry.
Student Sarah Cornett worked on this project in the 2010–2011 academic year through independent study and as part of her senior capstone project. She is currently serving in the Peace Corps. Stephan Grundy worked on this project in the 2010–2011 academic year through independent study. He is currently enrolled at Miami University.
Funding This project is funded by the National Science Foundation.

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Recorded at: 7/12/2012
Title Crowded Bis Ligand Complexes of TtzPh,Me with First Row Transition Metals Rearrange due to Ligand Field Effects: Structural and Electronic Characterization (TtzPh,Me = tris(3-phenyl-5-methyl-1,2,4-triazolyl)borate)
Citation Dalton Trans., 2012; 41: 2774-2787, Oseback SN, Shim SW, Kumar M, Greer SM, Gardner SR, Lemar KM, DeGregory P, Papish ET, Tierney DL, Zeller M, Yap GPA.. Miami University Oxford, Ohio Drexel University Philadelphia, Pennsylvania Youngstown State University Youngstown, Ohio
Description This work involved the preparation and characterization of a series of coordination compounds of the first row transition metals, using tristriazolylborate, an analogue of the more common trispyrazolylborate. The complexes were prepared, purified and crystallized by the Papish laboratory at Drexel University, characterized structurally by x-ray diffraction in the Yap laboratory at Youngstown State University and spectroscopically (UV-visible, EPR and NMR) by Mr. Greer (Junior; independent study) in the Tierney lab at Miami. This work showed that as the ligand-field stabilization energy decreases across the first transition series, the stability of the resulting complexes also decreases, leading to chemical rearrangement of the ligands.
Faculty David Tierney is an Associate Professor of Chemistry and Biochemistry.
Student Samuel Greer is a Chemistry student at Miami University.
Funding This work was funded by NSF.

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Recorded at: 7/12/2012
Title Probing the helical tilt and dynamic properties of membrane-bound phospholamban in magnetically aligned bicelles using electron paramagnetic resonance spectroscopy
Citation Bba-Biomembranes., 2012; 1818: 3:645-650, Ghimire, H., Abu-Baker, S., Sahu, I.D., Zhou, A., Mayo, D.J, Lee, R.T., Lorigan*, G.A.. Miami University Oxford Ohio
Description Wild-type phospholamban (WT-PLB), a Ca2+-ATPase (SERCA) regulator in the sarcoplasmic reticulum membrane, was studied using TOAC nitroxide spin labeling, magnetically aligned bicelles, and electron paramagnetic resonance (EPR) spectroscopy to ascertain structural and dynamic information.
Faculty Gary A. Lorigan is the Volwiler Distinguished Professor in the Department of Chemistry and Biochemistry.
Student Andy Zhou, (currently enrolled) undergrad research, is a Beckman Scholar. Ryan T. Lee (currently enrolled) undergrad research will conduct an Undergraduate Summer Scholars independent study project in summer 2012.
Funding Funding provided by NIH and NSF, the Beckman Scholar program and Miami internal funds.

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Recorded at: 7/12/2012
Title Time-resolved EPR immersion depth studies of a transmembrane peptide incorporated into bicelles
Citation Bba-Biomembranes., 2012; 1818: 3:821-828, Nusair, N.A.; Mayo, D.J.; Dorozenski, T.D.; Cardon, T.B.; Inbaraj, J.J.; Karp, E.S.; Newstadt, J.P.; Grosser, S.M.; Lorigan*, G.A.. Miami University Oxford Ohio
Description The reduction in EPR signal intensity of nitroxide spin-labels by ascorbic acid has been measured as a function of time to investigate the immersion depth of the spin-labeled M2 delta AChR peptide incorporated into a bicelle system utilizing EPR spectroscopy.
Faculty Gary A. Lorigan is the Volwiler Distinguished Professor in the Department of Chemistry and Biochemistry.
Student Tia D. Dorozenski (pharmacy school OSU) conducted undergrad research, as a Hughes Summer. Ethan S. Karp (Harvard grad school in Chemistry) Beckman Scholar 2006-2007. Graduated with Honors with dual degrees in biochemistry and physics. Justin P. Newstadt (Louisville Med School), Miami USS Summer Scholar 2005. Graduated in 2007. Stuart M. Grosser (Businessman in San Francisco), Beckman Scholar 2006-2007.
Funding Funding provided by NIH and NSF, Beckman Scholar Program and Miami internal funding sources.

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Recorded at: 6/13/2012
Title
Citation Spectrochim. Acta A: Mol. Biomol. Spectrosc., 2011; 81: 2011:162–171, Onchoke KK, Dutta PK, Parks ME, Martinez MN. Stephen F. Austin State University
Description This study investigated the geometries, vibrational and UV–vis spectra of 9,10-dihydrobenzo(a)pyrene-7(8H)-one(9,10-H2BaP)and 7,8,9,10-tetrahydrobenzo(a)pyrene (7,8,9,10-H4BaP)using density functional theory(DFT-B3LYP), with the triple-zeta 6–311 + G(d,p), and Dunning’s cc-pVTZ basis sets.From the comparison Comprehensive infrared experimental and and Raman data comprehensive assignments are made. The infrared frequencies below 1800 cm−1 are in good agreement with experimental data, with an average deviation of <4 cm−1. Using the B3LYP/6–311+G(d,p)//TDB3LYP/6–311G(d,p) level of theory, transition energies, and oscillator strengths of the 30 lowest electronic absorption bands are assigned to pi–pi* transitions, with good qualitative agreement between experimental and simulated absorption data. In addition, the HOMO–LUMO gaps and their chemical hardness were analyzed. This study provides the charactristic spectroscopic features of these important pollutants prevalent in the environmental samples.
Faculty - Kefa K. Onchoke is an Assistant professor of Chemistry - Prabir K Dutta is a Distinguished professor of chemistry at the Ohio State University
Student - Matthew Parks is currently employed in industry. Matthew synthesized and studied the molecules in 2007- 2009. - Mireya Martinez is a senior undergraduate student. Mireya is planning to apply to graduate/dental school after her senior year.
Funding This research was supported from the SFASU Faculty Research Grant (ORSP # 114110),the Robert A. Welch Foundation Grant Number AN-0008 (MP, MM)Research minigrants, and the SFASU Chemistry Department.

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Title Synthesis of high molecular weight poly(1,1,12,12-tetramethyl-13-oxa-1,12-disilatridecanylene-co-dimethylsiloxane) using anionic ring-opening polymerization
Citation Silicon, 2011; 3: 57-62, Radzinski SC, Tapsak MA. Bloomsburg University of Pennsylvania
Description High molecular weight copolymers, referred to as polysilalkylene siloxanes or hybrid silicones, were prepared using anionic ROP by copolymerizing 1,1,3,3,14,14,16,16-octamethyl-2,15-dioxa-1,3,14,16-tetrasilacyclohexacosane (II) and octamethylcyclotetrasiloxane (D4). The resultant gum-like polymers were characterized by GPC, NMR, TGA and FTIR. It was determined that the resultant polymers possessed a ratio of alkylene to dimethylsiloxane units similar to that expected from the original monomer ratio. Number averaged molecular weights ranged from 111,000 to 160,900 in yields of 75% to 78%. In addition, the thermal stability of the poly(decanylene-co-dimethylsiloxane)s were similar to that of the homopolymer based on II.
Faculty Mark A. Tapsak is an Associate Professor of Chemistry and Biochemistry.
Student Scott C. Radzinski is currently a graduate student at Bucknell Univesrity, Lewisburg, PA. Scott performed the research during his senior year at Bloomsburg University as an independant study course.
Funding The research was supported by a Bloomsburg University Research and Scholarship grant awarded to Mark Tapsak.

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Recorded at: 6/13/2012
Title Photoactivated uranyl ion produces single strand breaks in plasmid DNA
Citation Chemical Research in Toxicology, 2011; 24: 11:1830-1832, George SA, Whittaker A, Stearns DM.. Northern Arizona University
Description This work explores molecular mechanisms underlying how uranium damages DNA in ways that may lead to cancer. Data demonstrate that uranium is activated by UV light to cause more strand breaks in DNA than exposures to either uranium or UV light alone. Results suggest that investigations of uranium toxicity be expanded to include skin as a potential target organ for carcinogenesis, especially in populations with high uranium and high UV radiation exposures.
Faculty Diane M. Stearn is a professor in the Department of Chemistry and Biochemistry.
Student Shannon George was a summer student in the Summer Transitional Enrichment Program (STEP) funded through the Partnership for Native American Cancer Prevention. She is currently employed. Aaron Whittaker was a Northern Arizona University (NAU) undergraduate who is currently in the doctoral program in the Department of Chemistry at the University of Washington.
Funding The research was funded by NIH Grants ES019703 and U54CA096320 (Stearns). The students received funding from NIH grant U54CA143925 (George) and a 2007-08 NAU Hooper Undergraduate Research Fellowship Program (Whittaker).

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Recorded at: 6/13/2012
Title Automated Sequence Design for Nucleic Acid Circuits and Nanostructures using Structural Annotations
Citation Proc IWBDA., 2011; 1: 29-30, Braun B, Chen X, Ellington AD.. University of Texas at Austin
Description The present student develops a computer assisted design tool for self-assembling nucleic acid nanostructures using structural annotations, CircDesigNA. CircDesigNA is successfully applied to design the components of a molecular counter circuit. This tool improves over prior approaches to design, which were not automated and do not guarantee optimal sequence assignment. The implication of a program such as CircDesigNA is that DNA nanoscientists can develop design strategies which output a high level, structural, representation of a target system, and consider sequence design a black box. The development of modular DNA devices becomes possible as a consequence.
Faculty Andrew D Ellington is a professor of biochemistry.
Student Ben is an undergraduate in computer science and mathematics at the University of Texas at Austin. Ben performed this work as a second year student as undergraduate research. Ben is currently a third year student.
Funding The research was supported by an NIH award and by a UT-CNS fellowship, which was awarded to Ben.

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Title Why silver nanoparticles are effective for olefin/paraffin separations
Citation J. Phys. Chem. C., 2011; 115: 1811–1818, Pozun ZD, Tran K, Shi A, Smith RH, Henkelman, G.. University of Texas at Austin
Description Olefin/paraffin separation is the most energy-intensive process in the petrochemical industry; replacing current cryodistillation towers with energy-efficient membranes would significantly reduce the energetic cost. In this theoretical study, we characterize the olefin interaction with silver nanoparticles and show that silver is special in that it chemisorbs ethylene more weakly than other metals. We show that nanocomposite membranes containing silver-cored, gold-shelled nanoparticles nanoparticles hold promise for more efficient separation.
Faculty Graeme Henkelman is an Associate Professor of Chemistry. Zachary Pozun was a Research Educator for the College of Natural Sciences at the time this work was performed.
Student Kelly Tran worked on this project as part of an independent undergraduate research program as well as while working as a mentor for the Freshman Research Initiative Program (FRI) from 2009-2010. She is currently a graduate student at Georgetown University. Anna Shi is a current student at UT and performed this research during summer 2010 while funded as a FRI summer fellow. Ryan Smith worked on this project while a high school student as part of the Welch Summer Scholars program during the summer of 2009. He is presently an undergraduate student at Brigham Young University and works in the lab of Dr. Gus Hart.
Funding This research was made possible, in part, by the Freshman Research Initiative, a college-wide program funded by the National Science Foundation and the Howard Hughes Medical Institute.

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Recorded at: 6/13/2012
Title A combined density functional and x-ray diffraction study of Pt nanoparticle structure
Citation J. Chem. Phys., 2011; 135: 014503/1–014503/5, Welborn M, Tang W, Ryu J, Petkov V, Henkelman, G.. University of Texas at Austin
Description The structure of two types of 1.7 nm Pt nanoparticles, one made with capping ligands and dendrimer encapsulated particles (DENs), with out capping ligands, was investigated using x-ray diffraction (XRD) measurements and density functional theory (DFT) calculations. Using an embedded atom potential to sample configuration space and DFT to refine the optimal structures, we show that the DEN structure is most consistent with a face centered cubic lattice of truncated octahedral shape and the disorder induced by the capping ligands is consistent with surface relaxation of the particle.
Faculty Graeme Henkelman is an Associate Professor of Chemistry.
Student Matt Welborn was both a Freshman Research Initiative (FRI) student and mentor. After Matt 's FRI experience, he continued to perform independent research with Dr. Henkelman, which resulted in this publication. He is currently a graduate student at MIT pursuing his PhD in Theoretical Chemistry.
Funding This research was made possible, in part, by the Freshman Research Initiative, a college-wide program funded by the National Science Foundation and the Howard Hughes Medical Institute.

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Recorded at: 6/13/2012
Title Tetracycline photolysis in natural waters: Loss of antibacterial activity
Citation Chemosphere., 2011; 85: 1505-1510, Wammer KH, Slattery MT, Stemig AM, Ditty JL.. University of St. Thomas
Description The antibiotic tetracycline, commonly detected in natural waters, undergoes direct photolysis by natural sunlight. This study examined tetracycline photoproducts generated under a wide range of water hardness and pH conditions and found that none retained significant antibacterial activity. This suggests that these photoproducts will not contribute to the selection of antibiotic-resistant bacteria in environmental systems.
Faculty Kris Wammer is an assistant professor of chemistry and Jayna Ditty is an associate professor of biology.
Student Amanda Stemig and Matthew Slattery, both chemistry majors, were supported by the University of St. Thomas Undergraduate Research and Collaborative Scholarship program to perform the work over the course of several summers and academic years. Amanda is currently in a doctoral program at the University of Minnesota, and Matthew is currently employed.
Funding

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Recorded at: 6/13/2012
Title Synthesis of (-)-Astrogorgiadiol
Citation Tetrahedron., 2011; 67: 52:10229-10233, Taber DF, Raciti DM. University of Delaware
Description Astrogorgiadiol (a vitamin D analog) has shown promise in regulation of the cytokine osteopontin (OPN). OPN has been implicated in virulent asthma and over-expression in specific cancer cell lines. Further study of astrogorgiadiol will provide insight as to how regulation takes place and other evidence vital to understanding this molecule 's capabilities. The published work reports an improved preparation of the A-ring synthon and scale-up of the diasteromerically pure D-ring/side chain chiron.
Faculty Dr. Douglass F. Taber is a professor for the Department of Chemistry and Biochemistry.
Student David Raciti is currently a senior undergraduate at the University of Delaware pursuing his Bachelors of Science in Biochemistry. He is in the process of applying to graduate school for a degree in chemical engineering with a concentration in metabolic engineering. The work he completed was performed over the course of his sophomore, junior and senior year during summer research programs, undergraduate research credit and for a senior thesis.
Funding This research was supported by the University of Delaware Honors Program and Undergraduate Research Program.

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Recorded at: 6/13/2012
Title
Citation ACS Appl. Mater. Interfaces, 2011; 3: 4:925–930, Seley DB, Dissing DA, Sumant AV, Divan R, Miller S, Auciello O, Lepak LA, Terrell EA, Shogren TJ, Fahrner DA, Hamilton JP, Zach MP.. University of Wisconsin – Stevens Point and Argonne National Laboratory, Center for Nanoscale Materials
Description Electroplate and Lift Lithography is a new method for fabricating large quantities of patterned micro and nanowires. The technique uses non-sacrificial, patterned, multilayer electrodes prepared from conductive and insulating layers of ultrananocrystalline diamond (UNCD). Unlike all other methods for making patterned nanowires, this method is inexpensive and doesn’t require a multimillion dollar clean room for making duplicate sets of nanowires. This technique allows high-tech nanomanufacturing to be done on an ordinary undergraduate laboratory or inexpensive industrial environment.
Faculty Michael Zach is an assistant professor of chemistry.
Student Daniel Dissing (‘10) , Eric Terrell (‘12), and Tyler Shogren(‘10) are all chemistry majors. Daryl Fahrner is a biology major (’09) and a Spanish and Natural Science majors (’10). Dan is currently a doctoral student in biomedical engineering at UW-Madison. Eric is completing his final year of undergraduate studies. Tyler is a doctoral student of chemistry at North Carolina State University. Daryl is a pharmacy student at UW-Madison.
Funding Funding by NSF Nanomanufacturing Program CAREER Award # 0954656, WiSys Technology Foundation, UWSP internal funding. Center for Nanoscale Materials work supported by US DOE - BES Contract No. DE-AC02-06CH11357.

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Recorded at: 6/13/2012
Title Can the provenance of the conflict minerals columbite and tantalite be ascertained by laser-induced breakdown spectroscopy?
Citation Anal. Bioanal. Chem., 2011; 400: 10:3377-3382, Harmon RS, Shughrue KM, Remus JJ, Wise MA, East LJ, Hark RR.. Juniata College
Description Laser-induced breakdown spectroscopy (LIBS), a plasma emission technique, can rapidly distinguish different geographic sources of minerals via a unique “chemical fingerprint”. Columbite and tantalite, commonly known as 'coltan', are considered 'conflict minerals' because the illicit export of coltan ore from central Africa has helped to finance the ongoing civil conflicts and associated human rights abuses in this region. Our research explored the use of LIBS to ascertain the provenance of three sample sets of columbite/tantalite. Partial least squares discriminant analysis (PLSDA) allowed for correct sample-level geographic discrimination at a success rate exceeding 90%. LIBS was therefore shown to have promise as a tool to verify the source and chain of custody of these minerals as required by US law.
Faculty Russell Harmon is a geochemist at the Army Research Office. JJ Remus is an assistant professor in the Department of Electrical and Computer Engineering at Clarkson University. Michael Wise is a geologist with the Smithsonian Institution. Lucille East is a research associate at Applied Spectra, Inc. Richard Hark is a professor of chemistry at Juniata College.
Student Katrina Shughrue did this work during the summer of 2010 and subsequently wrote her senior thesis on LIBS analysis of conflict minerals. She graduated in May 2011 and is now employed by an environmental consulting firm in the Philadelphia area.
Funding This research was supported by an Undergraduate Research Program award to Katie from the II-VI Foundation.

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Recorded at: 6/13/2012
Title Detailed analysis for the solvolysis of isopropenyl chloroformate
Citation Eur. J. Chem., 2011; 2: 130-135, D 'Souza MJ, Shuman KE, Omondi AO, Kevill DN.. Wesley College
Description Since World War I, there has been significant interest in isopropenyl chloroformate due to its ability to cause sharp pain in the eyes upon exposure to the evaporating gas. This undergraduate research project proposes a mechanism of reaction for this war gas in a variety of pure and aqueous binary organic mixtures.
Faculty Malcolm J D 'Souza is professor of chemistry at Wesley College. Dennis N Kevill is emeritus professor of chemistry & biochemistry at Northern Illinois University.
Student Kevin Shuman is currently in a doctoral program at the University of Delaware. Arnold Omondi is employed at a hospital in DC.
Funding Support is from Grant Number 2 P20 RR016472 under the INBRE Program of the National Center for Research Resources (NCRR), a component of the National Institutes of Health (NIH).

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Recorded at: 6/13/2012
Title Kinetic evaluation of the solvolysis of isobutyl chloro- and chlorothioformate esters.
Citation Beil. J. Org. Chem., 2011; 7: 543-552, D’Souza MJ, McAneny MJ, Kevill DN, Kyong JB, Choi SH.. Wesley College, USA; Hanyang University, Korea.
Description This study provides correlations between chemical structure, chemical reativity, and solvent effects. It also emphasizes the importance of linear free energy relationships in correlation analysis.
Faculty Malcolm J D 'Souza is professor of chemistry at Wesley College. Dennis N Kevill is emeritus professor of chemistry & biochemistry at Northern Illinois University. Jin Burm Kyong is professor of chemistry at Hanyang University, in Korea.
Student Matthew McAneny completed this project in the Wesley College INBRE supported directed research program in 2010.
Funding The research was supported by grant number 2 P2O RR016472-010 from the National Center for Research Resources (NCRR), a component of the National Institutes of Health (NIH).

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Recorded at: 6/13/2012
Title A study of solvent effects in the solvolysis of propargyl chloroformate.
Citation ISRN Org. Chem., 2011; 1: 7671411-7671416, D 'Souza MJ, Darrington AM, Kevill DN.. Wesley College
Description Propargyl chloroformate has been shown to be a very useful reagent that is used to introduce the propargyloxycarbonyl protecting group in reaction selective chemistry. It can readily react with moisture and have a corrosive effect on the human respiratory system. This undergraduate project studies its mechanism of reaction in a variety of aqueous organic solvents.
Faculty Malcolm J D 'Souza id professor of chemistry at Wesley College. Dennis N Kevill is emeritus professor of chemistry & biochemistry at Northern Illinois University.
Student Anthony Darrington completed this INBRE supported undergraduate research project in the Wesley College directed research program in 2009. Currently, Tony is in the MD program at the Indiana University School of Medicine.
Funding This research was supported by Grant no. 2 P2O RR016472-10 from the National Center for Research Resources (NCRR), a component of the National Institutes of Health (NIH).

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Recorded at: 6/13/2012
Title Correlation of the rates of solvolysis of neopentyl chloroformate – a recommended protecting agent.
Citation Int. J. Mol. Sci., 2011; 12: 1161-1174, D 'Souza MJ, Carter SE, Kevill DN.. Wesley College
Description For several years, we have been investigating the mechanisms available for the solvolyses of chloroformate esters; these reactions offer a model for nucleophilic substitution reactions of chloroformates in general, including their use within peptide synthesis and many other applications. In this project the specific rates of solvolysis of neopentyl chloroformate have been determined in 21 pure and binary solvents at 45.0 °C.
Faculty Malcolm J D 'Souza is professor of chemistry at Wesley College. Dennis N Kevill is emeritus professor of chemistry at Northern Illinois University.
Student Shannon Carter completed this project in 2008 as an INBRE supported research assistant in the Wesley College directed research program. She is currently a doctoral student in soil chemistry at the University of Delaware.
Funding This project was supported by grants from the NIH-NCRR-INBRE (2 P2O RR016472-010) program and the NSF EPSCoR (EPS-0814251) program.

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Recorded at: 6/13/2012
Title The thermodynamic and binding properties of the transferrins as studied by isothermal titration calorimetry
Citation Biochim. Biophys. Acta., 2011; 2011: doi:10.1016/j.bbagen.2011.07.013, Bou-Abdallah F, Terpstra RT.. State University of New York at Potsdam
Description The interaction of the iron-loaded transferrin with the transferrin receptor is a key cellular process that occurs during the normal course of iron metabolism. Understanding the thermodynamics of this interaction is important for iron homeostasis since the physiological requirement of iron must be appropriately maintained to avoid iron-related diseases. Here, we provide an overview of recent studies that have used ITC to quantify the interaction of various metal ions with transferrin and highlight our current understanding of the thermodynamics of the transferrin–transferrin receptor system at physiological pH.
Faculty Fadi Bou-Abdallah is an assistant professor of Chemistry at SUNY Potsdam.
Student Tyson Terpstra is currently a senior completing his dual majors (BS in Biology and BS in Biochemistry) at SUNY Potsdam. He worked on this project as an independent study credit.
Funding The work is supported by a Cottrell College Science Award (ID-7892) from Research Corporation (FBA), a Kilmer Apprenticeship Award (T.T) and an NSF-Major Research Instrumentation Award (ID - 0921364) (FBA).

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Recorded at: 6/13/2012
Title Bioavailability of cadmium in inexpensive jewelry
Citation Environ. Health Perspect., 2011; 119: 1029-1033, Weidenhamer JD, Miller J, Guinn D, Pearson J.. Ashland University
Description Cadmium bioaccumulates in the body and chronic exposure causes kidney damage and weakens bones. This study characterized the extent of cadmium contamination of inexpensive jewelry and determined its bioavailability through leaching tests. It was found that young children who mouth or swallow jewelry containing cadmium may be exposed to as much as 100 times the recommended maximum exposure limit for cadmium. It was also found that damaged pieces of jewelry in some cases leached up to 30 times more cadmium than undamaged pieces.
Faculty Jeff Weidenhamer is a professor of chemistry.
Student Jennifer Miller, a senior geology and integrated science education major, participated in this research as a summer project. Daphne Guinn and Janna Pearson, both toxicology majors, participated in this research as an independent student project during their junior (Daphne) and senior (Janna) years. Jennifer is currently in a master’s program in geology at Miami University (Ohio). Daphne is currently in a doctoral program in biomedical sciences at Ohio State University. Janna is employed and in the process of applying to schools to train as a physician assistant.
Funding The research was supported in part by a grant from the Dr. Scholl Foundation, and the National Science Foundation provided financial support for acquisition of the Varian 220 AA spectrometer.

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Recorded at: 6/13/2012
Title Electron deficient aryl â-diketones: synthesis and novel tautomeric preferences
Citation Eur. J. Org. Chem., 2011; 27: 936-941, Sloop JC, Boyle PD, Fountain AW, Pearman WF, Swann JA.. United States Military Academy, West Point, NYGeorgia Gwinnett College
Description The present study examines the synthesis and properties of fluorinated aryl 1,3-diketones. The significant finding that neat liquid spectroscopic measurements as well as single crystal x-ray crystallographic results for selected electron deficient aryl â-diketones suggest a single, chelated cis-enol isomer that is conjugated with the aryl ring has not been previously reported.
Faculty Joseph Sloop is an associate professor of chemistry at Georgia Gwinnett College.Paul Boyle is the director of the North Carolina State University X-Ray facility.Augustus Fountain is chief chemist at the Edgewood Chemical Biological Center. William Pearman is an associate professor of chemistry at the United States Military Academy.
Student Jacob is currently a physician serving with the US Army.
Funding This research was supported by the GGC and USMA Faculty Research Funds, the USMA Photonics Research Center for Raman support and the NCSU X-ray facility for crystallographic support.

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Recorded at: 6/13/2012
Title Understanding Solvent Effects in the Solvolysis of 4-Fluorophenyl Chlorothionoformate
Citation Chemical Sciences Journal, 2011; 35: CSJ-351- CSJ-359, D'Souza MJ, Hailey SM, Mahon BP, Kevill DN.. Wesley College
Description This undergraduate research project evaluated the effects of fluorine substitution in chlorothionoformate esters. The mechanism of reaction for such esters was shown to be directly dependent to a solvents ionizing ability.
Faculty Malcolm J. D'Souza is professor of chemistry at Wesley College. Dennis N Kevill is distinguished professor of chemistry at Northern Illinois University.
Student Stefan Hailey and Brian Mahon completed this undergraduate research project in the NIH-NCRR-INBRE sponsored Directed Research Program at Wesley in 2009. Currently, Stefan is a graduate student in the master's program in biology at the University of Delaware. Brian is now employed at Merck Pharmaceuticals.
Funding This research is supported by the NIH-NCRR-INBRE grant program in Delaware(2 P2O RR016472-010).

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Recorded at: 6/13/2012
Title A Database Developed with Information Extracted from Chemotherapy Drug Package Inserts to Enhance Future Prescriptions
Citation IEEE Xplore., 2011; 1: 17768:219-226, D 'Souza MJ, Alabed GJ, Wheatley JM, Roberts N, Venturi Y, Bi X, Continiso CH.. Wesley College; University of Delaware
Description A dynamic online database of cancer drugs is created so that clinical researchers and medical professionals can add clinical data.
Faculty Malcolm J D 'Souza is professor of chemistry at Wesley College. Natalia Roberts is research assistant professor at the University of Delaware.
Student Ghada Alabed is currently in a doctoral program in neuroscience at Delaware State University. Jordan Wheatley is currently a high school biology teacher in Seaford, Delaware.
Funding This undergraduate directed research project was sponosored by the DE-NIH-NCRR-INBRE grant (2 P20 RR016472).

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Recorded at: 6/13/2012
Title Synthesis of ibuprofen in the introductory organic laboratory
Citation J Chem Educ., 2011; 88: 825-828, Kjonaas RH, Williams PE, Counce DA, Crawley LR.. Indiana State University
Description A method is reported whereby introductory organic chemistry students can synthesis ibuprofen. The experiment requires two three-hour lab sessions and all of the reactions and techniques are a standard part of any introductory organic chemistry course. Although the final yield is modest, this procedure offers both practicability and reliability. Proton NMR of the final product and two intermediates are clean and are easily interpreted by the students even with a 60 MHz permanent magnet instrument.
Faculty Richar Kjonass is a Professor of Chemistry
Student Peggy E. Williams was a 2008 Summer Undergraduate Research Porgram (SURE) Fellow and is now a graduate student in the Department of Chemistry at Purdue. David A. Counce was a 2008 SURE Fellow and is now employed with a local chemical company. Lindsey R. Edenburn was a 2007 SURE Fellow who earned an MS in Chemistry at Purdue and is now a Visiting Scientist at the FBI Laboratory in Quantico, VA.
Funding Funded, in part, by the Indiana Academy of Science

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Recorded at: 6/13/2012
Title A concise synthesis of the aporhoeadane skeleton
Citation Tetrahedron Lett., 2011; 52: 16:1981-1982, Piko BE, Keegan AL, Leonard MS.. Washington & Jefferson College
Description The aporhoeadane skeleton, which can also be thought of as an isoindolobenzazepine framework, is central to the structures of the natural products chilenine and lennoxamine. A concise synthesis of this core structure is achieved in four steps from the commercially available starting materials homoveratrylamine and ninhydrin.
Faculty Michael Leonard is an associate professor of chemistry.
Student Bridget Piko conducted her investigations during summer research and an independent study project. She is currently enrolled in the Pharm.D. program at Duquesne University's Mylan School of Pharmacy. Amy Keegan conducted her research during an independent study. She is currently in the process of applying to graduate programs in chemistry.
Funding The research was supported by the Washington & Jefferson College Faculty and Staff Entrepreneurial Fund and by a donation from Professors Madeleine M. Joullie and Richard E. Prange.

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Recorded at: 6/13/2012
Title Release of soluble protein from peanut (Arachis hypogea, Leguminosae) and its adsorption by activated charcoal.
Citation J Agric Food Chem., 2011; 59: 236-240, Kopper R, Van T, Kim A, Helm R.. Hendrix College
Description The potential use of activated charcoal (AC) to adsorb and reduce the bioavailability of peanut protein allergens for the moderation of allergic reactions was investigated. Protein release from peanut and its adsorption by AC was determined under simulated physiological conditions and confirmed in vivo using an animal model system. The rapid adsorption of peanut allergens suggests the potential efficacy of AC to mediate allergic reactions after accidental ingestion.
Faculty Randall Kopper is a professor of chemistry.
Student Trang and Ara performed this research during their senior year at Hendrix College as a component of the Hendrix Odyssey program in engaged learning. Ara is currently enrolled in a Ph.D. program in biochemistry and Trang is applying to graduate programs.
Funding The project was funded by a research grant from the Food Allergy and Anaphylaxis Network to Randall Kopper.

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Recorded at: 6/13/2012
Title Critical Perspective: Named Reactions Discovered and Developed by Women
Citation Acc. Chem. Res., 2011; 44: 5:311-321, Olson JA, Shea KM.. Smith College
Description Named organic reactions are central to the field of organic chemistry. In this study, we introduce you to four reactions named for women and nine reactions discovered or developed by women. Using information obtained from the literature and, whenever possible, through interviews with the chemists themselves, their associates, and their advisers, we paint a more detailed picture of these remarkable women and their outstanding accomplishments.
Faculty Kevin Shea is an associate professor of chemistry.
Student Julie Olson received a B.A. in chemistry at Smith College in 2010 and is currently a Fulbright Fellow in Malaysia.
Funding This research was supported by Smith College and the Chemistry Department.

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Recorded at: 6/13/2012
Title Structures of the class D carbapenemase OXA-24 from Acinetobacter baumannii in complex with doripenem
Citation J Mol Biol, 2011; 406: 4:583-94, Schneider KD, Ortega CJ, Renck NA, Bonomo RA, Powers RA, Leonard DA.. Grand Valley State University
Description The emergence of class D beta-lactamases with carbapenemase activity presents an enormous challenge to health practitioners. To better understand the details of the how these enzymes bind and hydrolyze carbapenems, the X-ray crystal structures of two deacylation-deficient variants (K84D and V130D) of the class D carbapenemase OXA-24 with doripenem were determined. These findings represent a snapshot of a key step in the catalytic mechanism of an important class D enzyme, and might be useful for the design of novel inhibitors.
Faculty David Leonard and Rachel Powers are associate professors of chemistry.
Student Kyle Schneider is currently a doctoral student at Northwestern University. Caleb Ortega is a medical student at Michigan State University. Nicholas Renck is employed.
Funding This work was funded by the National Institutes of Health (to DAL) and an internal Student Summer Scholar grant (to KDS)

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Recorded at: 6/13/2012
Title Effect of Surface Binding on Heterogeneous DNA Melting Equilibria: A Monte Carlo Simulation Study
Citation J Phys Chem B., 2011; 115: 1720-1726, Allen JH, Schoch ET, Stubbs JM.. The University of New England
Description This study examined the changes in double-stranded deoxyribonucleic acid (DNA) stability when one strand is immobilized on a surface. The results indicate that the end of the duplex nearest to the surface binding site is destabilized, while the end furthest from the binding site has enhanced stability. The enhanced stability is due to reduced end fraying in conformations where the duplex is lying flat on the surface, and has implications for the design of DNA microarrays.
Faculty John Stubbs is an assistant professor of chemistry.
Student Emily Schoch worked during the summer and academic year as both a junior and senior, and John Allen worked during the summer and academic year as a senior.
Funding The work was partially supported by a UNE college of arts and sciences student summer research stipend.

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Recorded at: 6/13/2012
Title Effect of buffer general acid-base catalysis on the stereoselectivity of ester and thioester H/D exchange in D2O.
Citation J Am Chem Soc., 2011; 133: 5124−5128, Mohrig JR, Reiter NJ, Kirk R, Zawadski MR, and Lamarre-Vincent N.. Carleton College
Description We have found that the stereoselectivity of the H/D exchange of simple esters and thioesters in D2O is strongly influenced by the presence of buffers. The results are put into the context of what is known about the mechanism of H/D exchange as well as the relevance of this buffer effect to the mechanism of enzymatic catalysis. It is likely that hydrogen bonding in the enolate-buffer acid encounter complex is an important stereochemical determinant.
Faculty Jerry Mohrig is professor of chemistry, emeritus.
Student The research of the four undergraduate co-authors was carried out during the summers of 1998−2003, following their sophomore and junior years and often continued as independent studies during the academic year. Nicholas Reiter and Nathan Lamarre-Vincent are post-doctoral fellows at Northwestern and Harvard, respectively. Randy Kirk and Michelle Zawadski are employed in private industry.
Funding The research was funded through NSF-RUI, Howard Hughes, and ACS-PRF grants.

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Recorded at: 6/13/2012
Title Biocatalytic strategy toward asymmetric beta-hydroxy and gamma-amino alcohols
Citation Tetrahedron Letters., 2011; 52: 2440-2442, Nowill RW, Patel TJ, Beasley DL, Alvarez JA, Jackson E, Hizer TJ, Ghiviriga I, Mateer SC, Feske BD.. Armstrong Atlantic State University
Description This manuscript describes research in the field of biocatalysis, which is the use of enzymes to facilitate chemistry very commonly applied to the synthesis of pharmaceuticals. Specifically, this article describes the use of enzymes that can reduce a specific ketone (â-keto nitrile) to the asymmetric alcohol. It reports a simple and scaleable biocatalytic strategy towards new drug analogs of serotonin reuptake inhibitors and â-blockers.
Faculty Brent Feske is an assistant professor of chemistry, Todd Hizer is an associate professor of chemistry, and Scott Mateer is an assistant professor of biology.
Student Randall Nowill was a junior when he worked on this project for independent study credit and will be graduating this year. Trisha Patel was a senior when she worked on this project for independent study and she graduated last year. David Beasley and Jose Alvarez were both juniors when they worked on this project and they are now both in pharmacy school. Elizah Jackson III worked on this project the summer before his freshman year as part of an NSF-STEP grant.
Funding This research was supported by an NSF-RUI, NSF-MRI, and many internal grants.

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Recorded at: 6/13/2012
Title Topological Variations of the PDP Ligand and Its Prospects in Molybdenum(0) Dearomatization Agents
Citation Inorg. Chem., 2011; 50: 4677-4679, Liebov BK, Weigle CE, Keinath KV, Leap JE, Pike RD, Keane JM.. Muhlenberg College The College of William and Mary
Description Novel molebdenum and copper coordination complexes were synthesized from a ligand (PDP) prominent in recent C-H activation studies. The ligand was shown to have a greater range of topological variability than has been previously reported.
Faculty Robert Pike holds the Garrett-Robb-Guy professorship in the chemistry department of the College of William and Mary. Joseph Keane is an associate professor in the chemistry department of Muhlenberg College.
Student Benjamin Liebov worked on this project as an independant study from spring 2009 through spring 2011. He is enrolled in the chemistry Ph.D. program at the University of Virginia. Caitlin Weigle worked on this project as components of senior-level inorganic and organometallics courses in fall 2009 and spring 2010. She is employed by DiscipleMakers, Inc. Kyle Keinath worked on this project as a component of a senior-level inorganic course in fall 2009. He is enrolled in a master 's program at Drexel University. Jennifer Leap worked on this project as a component of a senior-level inorganic course in fall 2009. She is enrolled in the D.O. program at Lake Erie College of Osteopathic Medicine.
Funding This work was supported by the ACS-administered Petroleum Research Fund (Grant 46387-GB3), Muhlenberg College, The College of William and Mary, and the National Science Foundation (Grant CHE-0443345).

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Recorded at: 6/13/2012
Title Antiaromatic dianions: Dianions of dixanthylidene by deduction and attempted excited-state deprotonation.
Citation J. Org. Chem., 2011; 76: 7:2286–2290, Black M, Woodford C, Mills NS.. Trinity University
Description This study expanded our research into antiaromatic dianions by examining their formation through two methods, reduction with lithium and deprotonation with strong base. Theory suggests that antiaromatic dianions, which are anticipated to be particularly unstable, may be prepared by deprotonation of the photoexcited neutral precursor in situations in which reduction results in formation of more highly reduced species. This study reported the first preparation of an antiaromatic heterocyclic dianion through reduction but geometrical constraints on the precursor anticipated to give the same dianion by deprotonation gave instead tetra-anion through deprotonation of the phenyl rings.
Faculty Nancy Mills is a Murchison Professor at Trinity University, and professor of chemistry.
Student Mary Black was an REU student from Catawba College who participated in a dispersed REU site involving physical organic chemistry at six undergraduate institutions. She will start a graduate program in pharmacy in the fall. Cliff is a Trinity graduate who will be starting a graduate program in chemical biology at the University of California-San Diego this fall.
Funding The work was funded by the National Science Foundation and the Welch Foundation through grants awarded to Nancy Mills.

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Recorded at: 6/13/2012
Title Interplay of Flavin’s Redox States and Protein Dynamics: An Insight from QM/MM Simulations of Dihydronicotinamide Riboside Quinone Oxidoreductase 2
Citation The Journal of Physical Chemistry B., 2011; 115: 13:3632-3641, Mueller RM, North MA, Yang C, Hati S, and Bhattacharyya S.. University of Wisconsin-Eau Claire
Description Dihydronicotinamide riboside quinone oxidoreductase 2 is known to catalyze a two-electron reduction of quinone to hydroquinone using its cofactor, flavin adenine dinucleotide. Using quantum mechanical/molecular mechanical simulations, we have computed the reorganization free energies of the electron and proton transfer processes of flavin in the free state as well as when it is bound in the active site of the enzyme. The calculated energetics for electron transfer processes demonstrate that the enzyme active site lowers the reorganization energy for the redox process as compared to the enzyme-free aqueous state. This study shows that the effect of electrostatic preorganization goes beyond the chemical catalysis as it strongly impacts the postcatalytic intrinsic protein dynamics.
Faculty Dr. Sanchita Hati is an assistant professor in chemistry. Dr. Sudeep Bhattacharyya is an instructor and researcher in chemistry.
Student Robyn Mueller is a sophomore, Michael North is a senior, and Chee Yang is a senior, all in chemistry.
Funding The research was supported by a TeraGrid Grant (TG-DMR090140), an NIH Grant (GM085779), and University of Wisconsin-Eau Claire Office of Research and Sponsored Programs.

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Recorded at: 6/13/2012
Title Degradation product emission from historic and modern books by headspace SPME/GC-MS: evaluation of lipid oxidation and cellulose hydrolysis
Citation Anal Bioanal Chem., 2011; 399: 10:3589-3600, Clark AJ, Calvillo JL, Roosa MS, Green DB, Ganske JA.. Pepperdine University
Description This study is the first utilizing headspace solid phase microextraction/gas chromatography-mass spectrometry to non-intrusively probe the emissions of aging books over a 400 year publication range. Volatile organic compounds were used to distinguish aging mechanisms of paper and the importance of acid hydrolysis of cellulose in paper versus oxidative pathways was examined. The results suggest that oxidative mechanisms are more important in older historic books, while acid hydrolysis dominates the aging of modern papers.
Faculty Jane Ganske and David Green are professors of chemistry and Mark Roosa is dean of libraries at Pepperdine University.
Student Two undergraduate students participated in the research over summers of 2008, 2009 and 2010. Andrew Clark is currently in a MD/PhD program at University of Southern California and Jesse Calvillo is employed as an analytical chemist.
Funding The authors acknowledge financial support fromthe Dean’s Research Fund of Pepperdine University and the Tooma Undergraduate Research Fellowship.

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Recorded at: 6/13/2012
Title Symmetric diarylacetylenes: one-pot syntheses and solution photoluminescence.
Citation Tetrahedron Letters., 2011; 52: 16:1960-1963, Brown AE, Eichler BE.. Augustana College and Northwest Missouri State University
Description The study examined the synthesis of symmetric diarylacetylenes using palladium catalysis. An alternative synthesis for the starting material, bis(tri-n-butylstannyl)acetylene, was reported and thirteen diarylacetylenes were synthesized in one step from the stannylacetylene. The diarylacetylenes were characterized by melting point and 1H and 13C NMR. They were also subjected to photophysical studies involving UV-visible and fluorescence spectroscopy, which ultimately led to solution-phase fluorescence quantum yields, which will potentially lead to improved design of organic light-emitting diode materials.
Faculty Barrett Eichler is an Associate Professor of Chemistry at Augustana College in Sioux Falls, SD.
Student Amy Brown performed during two summers (2005, 2006) at Northwest Missouri State University and is currently pursuing a Masters Degree in Chemistry from the University of Maryland. Since graduation she has been teaching chemistry at Ozarks Technical Community College.
Funding The research was supported by the American Chemical Society – Petroleum Research Fund, type B (#41287-B1).

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Recorded at: 6/13/2012
Title Molecular dynamics studies of transportan 10 (Tp10) interacting with a POPC lipid bilayer
Citation J. Phys. Chem. B, 2011; 115: 1188-1198, Dunkin CM, Pokorny A, Almeida PF, Lee HS.. University of North Carolina at Wilmington
Description Transportan 10 (Tp10) is an example of cell-penetrating peptides (CPP), which has an ability to transport cargo across cell membrane. The precise mechanisms of activity of CPP are, however, largely unknown. We performed molecular dynamics simulations in an attempt to better understand the nature of interaction between Tp10 and a zwitterionc membrane. In particular, we assess the plausibility of so-called sinking raft model. The simulations revealed that the Lys-phosphate salt bridge is a key factor in determining the orientation of the peptide in the interfacial region as well as in stabilizing the peptide-membrane interaction. The electrostatic attraction between Lys and phosphate groups is also believed to be the main bottleneck for the translocation of tp10 across the membrane.
Faculty Hee-Seung Lee and Antje Pokorny are assistant professors and Paulo F. Almeida is an associate professor of department of chemistry and biochemistry
Student Christina Dunkin carried out these calculations as her honors project for an academic year (2009-2010) and a summer at UNC-Wilmington. She is currently in dental school at Virginia Commonwealth University.
Funding The research was supported through Cahill Award from UNCW to HSL.

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Recorded at: 6/13/2012
Title The role of hydrocarbon concentration on the synthesis of large area few to multi-layer graphene structures
Citation Chem Phys Lett., 2011; 501: 4:390-395, Dervishi E, Li Z, Shyaka J, Watanabe F, Biswas A, Umwungeri JL, Courte A, Biris AR, Kebdani O, Biris AS.. University of Arkansas at Little Rock
Description Large area and few to multi-layer graphene sheets were synthesized on a bimetallic catalyst system via radio-frequency chemical vapor deposition (RF-CVD). Synthesis conditions were varied and their effects on the morphological properties of the graphene structures were observed. As the flow rate of the hydrocarbon was varied, the diameter of the graphene structures increased from a few hundred nanometers to a few micrometers. The number of graphene layers was also found to be dependent on the hydrocarbon concentration. This method shows great potential for the synthesis of large area few-layer graphene sheets, which can be used in various electronic applications.
Faculty Dr.Enkeleda Dervishi is a research assistant professor at the Nanotechnology center at University of Arkansas at Little Rock.
Student Jean Luc Umwungeri is currently an undergraduate student in the Systems Engineering department at University of Arkansas at Little Rock. Additionally, Jean Luc is currently employed at the Nanotechnology center and in the process of applying to graduate programs.
Funding The financial support from the Arkansas Science & Technology Authority (Grant # 08-CAT-03), and the Department of Energy (DE-FG36-06GO86072) and National Science Foundation (NSF/EPS-1003970) is greatly appreciated.

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Recorded at: 6/13/2012
Title Cross-discipline perceptions of the undergraduate research experience.
Citation Journal of Higher Education., 2011; 82: 92-113, Craney C, McKay T, Mazzeo A, Morris J, Prigodich C, and deGroot R.. Occidental College
Description This 6-year-long pre-post assessment of 465 summer undergraduate researchers, ~50% female, ~40% students of color, included first-year and graduated seniors. Researchers (~40% arts, humanities, and social science) ranked many broad benefits and specific outcomes in common. However, science students perceived a greater impact of research participation on their subsequent academic and career paths than social science and humanities students. The mentor-protégé relationship is crucial for all researchers (especially underrepresented) and shows pronounced disciplinary trends. Nearly all researchers graduate in five years; are ~3x more likely to receive a competitive national award; and showed common learning goals that also reflect their discipline’s traditions.
Faculty Chris Craney is a professor of chemistry, April Mazzeo is an administrator, Janet Morris is a research analyst, Robert de Groot is a research analyst.
Student Tara McKay began her research as an undergraduate and is enrolled in the doctoral program at UCLA. Cheryl Prigodich began her work as an undergraduate, subsequently earned her MPH from Dartmouth, and works at the CDC in Atlanta.
Funding All were supported by grants from NSF (98738121 and 9988059) and HHMI (52002651 and 52005135).

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Recorded at: 6/13/2012
Title Arginine metabolism in Trichomonas vaginalis infected with Mycoplasma hominis
Citation Microbiol, 2010; 156: 3734-3743, Morada M, Manzur M, Lam B, Tan C, Tachezy J, Rappelli P, Dessi D, Fiori PL, Yarlett N.. Pace University, New York
Description This study examined the effect of the intracellular parasite, Mycoplasma hominis on arginine metabolism by Trichomonas vaginalis. We have previously demonstrated that M. hominis forms a stable intracellular relationship with T. vaginalis. As both organisms are capable of metabolizing arginine to produce energy in the form of ATP we were interested in the potential energy benefit to T. vaginalis from this ‘symbiotic’ relationship with M. hominis. The results indicate that ornithine which is a product of arginine metabolism by M. hominis accumulates and can provide an additional source of ATP for T. vaginalis. The potential of this model for the study of ‘the symbiotic theory’ for organelle acquisition is discussed.
Faculty Mary Morada is a research associate at Haskins Laboratories and Nigel Yarlett is Professor and Chair of Chemistry and Physical Sciences.
Student Cho Tan, senior forensic science/chemistry joint major (2009) and Brian Lam senior biochemistry major (2010) participated in this work as a summer research project. Cho is currently in the doctoral program at CUNY graduate school, NY. Brian is currently applying to graduate programs and is working at the Haskins Laboratories of Pace University.
Funding The research was supported by a grant from the NIH-NIAID to Nigel Yarlett.

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Recorded at: 6/13/2012
Title Mechanism of protein splicing of the Pyrococcus abyssi lon protease intein.
Citation Biochem Biophys Res Commun., 2010; 403: 457-461, O’Brien KM, Schufreider AK, McGill MA, O’Brien KM, Reitter JN, Mills KV.. College of the Holy Cross
Description The intein that interrupts the lon protease from Pyrococcus abyssi splices efficiently upon over-expression in E. coli. The intein exhibits tight coordination of the steps of splicing, as mutations that block individual reaction steps do not lead to unproductive side reactions. Such side reactions are typical with other inteins. Prevention of side-reactions may be particularly relevant in the lon intein as premature C-terminal cleavage in vivo might liberate a soluble protease not anchored to the membrane-bound N-terminal regulatory domain. The intein can splice with a lysine residue in place of the highly conserved penultimate histidine. Mutations in the C-terminal region lead to the accumulation of stable branched-ester intermediate.
Faculty Kenneth Mills is an associate professor of chemistry.
Student Kevin O'Brien (class of 2011) will attend a PhD program at the University of Georgia in fall 2011. Ann Schufreider (class of 2009) is a medical student at the Stritch School of Medicine. Melissa McGill and Kathryn O'Brien (class of 2008) are PhD students at the University of MIchigan and Weill Cornell Medical College, respectively. All four students worked on this project as part of their thesis research for the Biochemistry Concentration at Holy Cross.
Funding This material is based upon work supported by the National Science Foundation under grants 0950245 and 0447647. Kenneth Mills is a Henry Dreyfus Teacher Scholar.

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Recorded at: 6/13/2012
Title Chromatography Selectivity Triangles
Citation J. Chromatogr. A, 2011; 1218: 4:556-586, Johnson AR, Vitha MF.. Drake University
Description The first chromatographic selectivity triangle was proposed by Brown and applied to GC stationary phases. Snyder then developed the influential solvent selectivity triangle (SST) based on the gas-liquid partition data of Rohrschneider. The SST was combined with simplex experimental designs to optimize RPLC separations. Subsequent criticisms of the work revolved around the inaccurate predictions that resulted from the SST. This article reviews the successes and criticisms of the SST as applied to RPLC and NPLC. We also explore more recent applications of triangle selectivity schemes based on linear solvation energy relationships (LSERs) in micellar electrokinetic capillary chromatography (MEKC) and on the hydrophobic subtraction model (HSM) applied to RPLC columns.
Faculty Mark F. Vitha is an assistant professor of chemistry.
Student Mr. Andrew Johnson is a senior chemistry major. He has been accepted to several graduate programs for the coming year. His work on this project was started in 2009 as part of our summer undergraduate research program.
Funding Support for Mr. Andrew Johnson was provided by the Drake Undergraduate Science Collaborative Institute (DU-SCI). Support for MFV was provided in part by the ACS-PRF.

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Recorded at: 6/13/2012
Title A Comparison of Methanobactins from Methylosinus trichosporium OB3b and Methylocystis Strain SB2 Predicts Methanobactins Are Synthesized from Diverse Peptide Precursors Modified to Create a Common Core for Binding and Reducing Copper Ions
Citation Biochemistry., 2010; 49: 47:10117–10130, Krentz BD, Mulheron HJ, Semrau JD, DiSpirito AA, Bandow NL, Haft DH, Vuilleumier S, Murrell JC, McEllistrem MT, Hartsel SC, and Gallagher WH.. University of Wisconsin-Eau ClaireIowa State University of MichiganJ. Craig Venter Universite Strasbourg Warwick
Description Methanobactins (mb) are low-molecular mass, copper-binding molecules secreted by most methanotrophic bacteria. These molecules have been identified for a number of methanotrophs, but only the one produced by Methylosinus trichosporium OB3b (mb-OB3b) has to date been chemically characterized. Here we report the chemical characterization and copper binding properties of a second methanobactin, which is produced by Methylocystis strain SB2 (mb-SB2).
Faculty Marcus McEllistrem, Scott Hartsel, and Warren Gallagher are professors of chemistry.
Student Benjamin Krentz is a senior biochemistry/molecular biology major and participated in the research as part of an ongoing faculty/student mentoring project. Heidi Mulheron is a student at UW-Manitowoc who participated in the research as part of a National Science Foundation funded Research Experiences for Undergraduates program.
Funding The research was supported by NSF (CHE 0850701, CHE-10112271), Research Corp. (7638), Department of Energy (DE-FC26-05NT42431, DE-AC02-05CH11231), NIH (1R01HG004881), and UW-Eau Claire Office of Research and Sponsored Programs.

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Recorded at: 6/13/2012
Title Improved Density Functional Description of the Electrochemistry and Structure−Property Descriptors of Substituted Flavins
Citation J. Phys. Chem. B, 2010; 114: 46:14907-14915, North, MA, Bhattacharyya, S, and Truhlar, DG.. University of Wisconsin-Eau Claire
Description The energetics of electrochemical changes have been investigated for several substituted flavins with the M06-L density functional. The reduction potentials for one- and two-electron reductions of these molecules have been determined and the results are consistent with experimental findings with a mean unsigned error of only 42 mV. It is especially noteworthy that the M06-L density functional makes a significant difference in the computed free energy of the first reduction of lumiflavin, which produces a neutral semiquinone. We also investigate the effects of flavin ring substituents on the geometries, charge distributions, reduction potentials, pKa’s, ionization potentials, electron affinities, hardnesses, softnesses, electrophilic powers, and nucleophilicities.
Faculty Dr. Sudeep Bhattacharyya is an instructor and researcher in chemistry.
Student Michael North is a chemistry major.
Funding This work was partially supported by a TeraGrid Grant (TG-DMR090140), the National Science Foundation (CHE09-56776), and University of Wisconsin-Eau Claire Office of Research and Sponsored Programs.

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Recorded at: 6/13/2012
Title Target inquiry: changing chemistry high school teachers’ classroom practices and knowledge and beliefs about inquiry instruction
Citation Chem. Educ. Res. & Pract., 2011; 12: Herrington DG, Yezierski EJ, Luxford KM, Luxford CJ.. Grand Valley State University
Description This study examined changes in high school chemistry teachers’ teaching practices and knowledge and beliefs about inquiry instruction as they progressed through a 2 ½ year, inquiry-focused professional development program called Target Inquiry (TI). Classroom observational data collected using the Reformed Teaching Observation Protocol indicated that as teachers progressed through the TI program, their practices became more aligned with inquiry-based strategies. Teacher interviews using the Inquiry Teaching Beliefs instrument supported these findings and indicated that at the beginning of the TI program most teachers had a theoretical view of what an inquiry-based class should look like but by the end of the program, teachers’ descriptions of what an inquiry-based class should look like was largely based on their personal classroom.
Faculty Deborah Herrington and Ellen Yezierski are the TI co-directors and associate professors of chemistry (Yezierski is now at Miami University).
Student Karen and Cynthia Luxford were both science education majors who began working as research assistants on the TI project as a sophomore and junior respectively, and continued to work on the project through their senior years. Karen is currently employed as a high school biology teacher in Michigan and Cynthia is in a doctoral program in chemical education at Miami University.
Funding This project was funded by the National Science Foundation ESI-0553215.

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Recorded at: 6/13/2012
Title Thermodynamic Examination of the Pyrophosphate Sensor Helix in the Thiamine Pyrophosphate Riboswitch
Citation RNA., 2011; 17: 4:710-717, Furniss S, Grover N.. Colorado College
Description This study examined the effect of RNA sequence and structure on its stability. We were specifically examining the pyrophosphate binding domain of the TPP riboswitch. The sequence in the bulge region was varied to examine the changes in RNA stability in 1 M KCl and in the presence of magnesium ions.
Faculty Neena Grover is an associate professor and the chair of department of chemistry and biochemistry
Student Stephanie Furniss worked in the laboratory starting in her second year and did research during the school year, summers, and after she graduated.
Funding This work was supported by National Science Foundation grant to Neena Grover. Venture grants and divisional funding were also provided to Stephanie Furniss and Neena Grover by Colorado College.

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Recorded at: 6/13/2012
Title “Comment on NMR spectroscopic studies of cellobiose solvation in EmimAc aimed to understand the dissolution mechanism of cellulose in ionic liquids”
Citation Phys. Chem. Chem. Phys., 2010; 12: 14827, Remsing, RC, Petrik, ID, Liu, Z, Moyna, G.. University of the Sciences in Philadelphia
Description This comment discusses recent claims regarding hydrogen-bonding between imidazolium cations and carbohydrates and the methods employed to study them. It is a result of Dr. Moyna’s group research in the field of green solvents. The group is currently investigating how ionic liquids, a new class of solvents composed solely of ions, which show promise as ‘green’ materials, solvate polysaccharides such as cellulose and starch. Among the techniques we employ are nuclear magnetic resonance (NMR) spectroscopy and molecular dynamic (MD) simulations.
Faculty Dr. G. Moyna, Associate Professor of Chemistry, Department of Chemistry & Biochemistry, University of the Sciences in Philadelphia
Student 1. R. Remsing, BS in Chemistry 2008, currently 3rd year PhD student in Chemical Physics Program at University of Maryland College Park. Undergraduate research conducted in the period 2006-2008, as a combination of summer projects, and semester research for credit, or through support by the Department and faculty grants. 2. I. Petrik, BS Chemistry 2009, currently 2nd year PhD student at University of Illinois- Urbana Champaign. Undergraduate research conducted in the period 2007-2009, as a combination of summer projects, and semester research for credit, or through support by the Department and faculty grants.
Funding Departmental support.

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Recorded at: 6/13/2012
Title Preparation of Substituted Dihydrofluorenones by Photoisomerization of Benzotropolone Derivatives
Citation Synthetic Communications, 2011; 0: in press, Walter B, Tabarez C,Cheng, H, Moyna P, Moyna G.. University of the Sciences in Philadelphia
Description The publication is a result of Dr. Moyna’s group research in the field of green solvents. The group is currently investigating how ionic liquids, a new class of solvents composed solely of ions, which show promise as ‘green’ materials, solvate polysaccharides such as cellulose and starch. Among the techniques we employ are nuclear magnetic resonance (NMR) spectroscopy and molecular dynamic (MD) simulations. This particular publication describes the photoisomerization of the Diels-Alder adduct formed between tetramethylpurpurogallin and maleic anhydride. The process is highly stereoselective, involves the b,g-unsaturated ketone chromophore present in the adduct, proceeds through the formation of allyl and aroyl radical intermediates, and leads to a novel substituted dihydrofluorenone in good yields.
Faculty Dr. G. Moyna, Associate Professor of Chemistry, Department of Chemistry & Biochemistry, University of the Sciences in Philadelphia
Student 1. W. Brady, BS in Chemistry 2010, currently employed in industry. Undergraduate research conducted in the period 2008-2010, as a combination of summer projects, and semester research for credit, or through support by the Department and faculty grants. 2. H. Y. Cheng, 3rd year student majoring in Chemistry. Undergraduate research conducted in the period 2009-present, as a combination of summer projects, and semester research for credit, or through support by the Department and faculty grants.
Funding Departmental funds, federal grant funds.

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Recorded at: 6/13/2012
Title Synthesis of Sequentially Deuterated 1-n-Butyl-3-Methylimidazolium Ionic Liquids
Citation Journal of Labeled Compounds and Radiopharmaceuticals, 2011; 0: in press, Khrizman A, Cheng H, Moyna G.. University of the Sciences in Philadelphia
Description The publication is a result of Dr.Moyna’s research in the field of green solvents. The group is currently investigating how ionic liquids, a new class of solvents, which show promise as ‘green’ materials, solvate polysaccharides such as cellulose and starch. Among the techniques we employ are nuclear magnetic resonance spectroscopy and molecular dynamic simulations. This publication describes how deuterium isotopologues of the ionic liquid 1‑n‑butyl‑3‑methylimidazolium chloride ([C4mim]Cl) sequentially labeled on the C- 1”,C-1’,C-2’,C-3’, and C-4’ positions of the N-alkyl groups were prepared following a strategy that minimizes the number of distinct reactions through the use analogous synthetic routes. In several cases, good yields after the initial deuterium incorporation reaction were achieved by combining well‑established chemical transformations into efficient single‑step processes.
Faculty Dr. G. Moyna, Associate Professor of Chemistry, Department of Chemistry & Biochemistry, University of the Sciences in Philadelphia
Student H. Y. Cheng, 3rd year student majoring in Chemistry. Undergraduate research conducted in the period 2009-present, as a combination of summer projects, and semester research for credit, or through support by the Department and faculty grants.
Funding departmental funds and federal grants

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