The Chemistry Faculty Research and Publications Series is comprised of books and articles published by Marquette University's chemistry faculty.

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Submissions from 2015

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Cellulose, Chitosan, and Keratin Composite Materials. Controlled Drug Release, Chieu D. Tran and Tamutsiwa Moven Mututuvari

Submissions from 2014

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Dioxygen Reactivity of Biomimetic Fe(II) Complexes with Noninnocent Catecholate, o-Aminophenolate, and o-Phenylenediamine Ligands, Michael M. Bittner, Sergey Lindeman, Cordina V. Popescu, and Adam T. Fiedler

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Enantiomeric Selective Adsorption of Amino Acid by Polysaccharide Composite Materials, Simon Duri and Chieu D. Tran

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Structure, Stability, and Substituent Effects in Aromatic S-Nitrosothiols: The Crucial Effect of a Cascading Negative Hyperconjugation/Conjugation Interaction, Matthew Flister and Qadir K. Timerghazin

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Chitosan-Cellulose Composite for Wound Dressing Material. Part 2. Antimicrobial Activity, Blood Absorption Ability, and Biocompatibility, April Harkins, Simon Duri, Luther Kloth, and Chieu D. Tran

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TCR Scanning of Peptide/MHC through Complementary Matching of Receptor and Ligand Molecular Flexibility, William F. Hawse, Soumya De, Alexander I. Greenwood, Linda K. Nicholson, Jaroslav Zajicek, Evgeni L. Kovrigin, David M. Kranz, K. Chrisopher Garcia, and Brian M. Baker

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Homoleptic Nickel(II) Complexes of Redox-Tunable Pincer-type Ligands, Jeewantha S. Hewage, Sarath Wanniarachchi, Tyler James Morin, Brendan J Liddle, Megan Banaszynski, Sergey V. Lindeman, Brian Bennett, and James R. Gardinier

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Mono-N-acyl-2,6-diaminopimelic Acid Derivatives: Analysis by Electromigration and Spectroscopic Methods and Examination of Enzyme Inhibitory Activity, Jan Hlaváček, Miloslava Vítovcová, Petra Sázelová, Jan Pícha, Václav Vaněk, Miloš Buděšínský, Jiří Jiráček, Danuta M. Gillner, Richard C. Holz, Ivan Mikšík, and Václav Kašička

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Rotational Quenching of H2O by He: Mixed Quantum/Classical Theory and Comparison with Quantum Results, Mikhail V. Ivanov, Marie-Lise Dubernet, and Dmitri Babikov

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Fluorescence2D: Software for Accelerated Acquisition and Analysis of Two-Dimensional Fluorescence Spectra, Evgeni L. Kovrigin

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In Vitro Biosynthesis and Chemical Identification of UDP-N-acetyl-d-quinovosamine (UDP-d-QuiNAc), Tiezheng Li, Laurie Simonds, Evgeni L. Kovrigin, and K. Dale Noel

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Resonance Raman Spectroscopy Reveals that Substrate Structure Selectively Impacts the Heme-Bound Diatomic Ligands of CYP17, Piotr J. Mak, Michael C. Gregory, Stephen G. Sligar, and James R. Kincaid

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Resonance Raman Spectroscopy of the Oxygenated Intermediates of Human CYP19A1 Implicates a Compound I Intermediate in the Final Lyase Step, Piotr J. Mak, Abhinav Luthra, Stephen G. Sligar, and James R. Kincaid

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Preparation of Cyclohexenones from Acyclic (Pentadienyl)iron(1+) Cations: Synthetic Studies Directed toward the A-Ring of Dihydrotachysterols, Charles Felix Manful and William A. Donaldson

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Acrylamide Production Using Encapsulated Nitrile Hydratase from Pseudonocardia thermophila in a Sol–gel Matrix, Salette Martinez, Misty L. Kuhn, James T. Russell, Richard C. Holz, and Timothy E. Elgren

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The Active Site Sulfenic Acid Ligand in Nitrile Hydratases Can Function as a Nucleophile, Salette Martinez, Rui Wu, Ruslan Sanishvili, Dali Liu, and Richard C. Holz

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Synergistic Adsorption of Heavy Metal Ions and Organic Pollutants by Supramolecular Polysaccharide Composite Materials from Cellulose, Chitosan and Crown Ether, Tamutsiwa M. Mututuvari and Chieu D. Tran

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Protein Expression, Characterization and Activity Comparisons of Wild Type and Mutant DUSP5 Proteins, Jaladhi Nayak, Adam J. Gastonguay, Marat R. Talipov, Padmanabhan Vakeel, Elise A. Span, Kelsey S. Kalous, Raman G. Kutty, David R. Jensen, Phani Raj Pokkuluri, Daniel S. Sem, Rajendra Rathore, and Ramani Ramchandran

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The Dimerization Domain in DapE Enzymes Is Required for Catalysis, Boguslaw Nocek, Anna Starus, Magdalena Makowska-Grzyska, Blanca Gutierrez, Stephen Sanchez, Robert Jedrzejczak, Jamey C. Mack, Kenneth W. Olsen, Andzrej Joachimiak, and Richard C. Holz

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Cellulose-Chitosan-Keratin Composite Materials: Synthesis, Immunological and Antibacterial Properties, Meghann Rosewald, Fang Yao Stephen Hou, Tamutsiwa Moven Mututuvari, April L. Harkins, and Chieu D. Tran

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Accurate Calculations of Rotationally Inelastic Scattering Cross Sections Using Mixed Quantum/Classical Theory, Alexander Semenov and Dmitri Babikov

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Mixed Quantum/Classical Calculations of Total and Differential Elastic and Rotationally Inelastic Scattering Cross Sections for Light and Heavy Reduced Masses in a Broad Range of Collision Energies, Alexander Semenov and Dmitri Babikov

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Mixed Quantum/Classical Theory for Inelastic Scattering of Asymmetric-top-rotor + Atom in the Body-fixed Reference Frame and Application to the H2O + He System, Alexander Semenov, Marie-Lise Dubernet, and Dmitri Babikov

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On Readout of Vibrational Qubits Using Quantum Beats, Dmytro Shyshlov, Eduardo Berrios, Martin Gruebele, and Dmitri Babikov

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Key Role of End-Capping Groups in Optoelectronic Properties of Poly-p-phenylene Cation Radicals, Marat R. Talipov, Anitha Boddeda, Qadir K. Timerghazin, and Rajendra Rathore

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Interactive Tool for Visualization of Adiabatic Adjustment in APH Coordinates for Computational Studies of Vibrational Motion and Chemical Reactions, Alexander Teplukhin and Dmitri Babikov

Submissions from 2013

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Global Permutationally Invariant Potential Energy Surface for Ozone Forming Reaction, Mehdi Ayouz and Dmitri Babikov

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Preparation of a Semiquinonate-Bridged Diiron(II) Complex and Elucidation of its Geometric and Electronic Structures, Amanda E. Baum, Sergey V. Lindeman, and Adam T. Fiedler

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Synthetic, Spectroscopic and DFT Studies of Iron Complexes with Iminobenzo(semi)quinone Ligands: Implications for o-Aminophenol Dioxygenases, Michael M. Bittner, David S. Krause, Sergey V. Lindeman, Cordina V. Popescu, and Adam T. Fiedler

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Molecular Docking and NMR Binding Studies to Identify Novel Inhibitors of Human Phosphomevalonate Kinase, Pornthip Boonsri, Terrence S. Neumann, Andrew Lawrence Olson, Sheng Cai, Timothy J. Herdendorf, Henry M. Miziorko, Supa Hannongbua, and Daniel S. Sem

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Supramolecular Composite Materials from Cellulose, Chitosan, and Cyclodextrin: Facile Preparation and Their Selective Inclusion Complex Formation with Endocrine Disruptors, Simon Duri and Chieu D. Tran

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Generation of Molecular Complexity from Cyclooctatetraene: Preparation of Optically Active Protected Aminocycloheptitols and Bicyclo[4.4.1]undecatriene, Mohamed F. El-Mansy, Anobick Sar, Sergey Lindeman, and William Donaldson

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Lysine Biosynthesis in Bacteria: A Metallodesuccinylase as a Potential Antimicrobial Target, Danuta Gillner, Daniel P. Becker, and Richard C. Holz

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Differential Hydrogen Bonding in Human CYP17 Dictates Hydroxylation versus Lyase Chemistry, Michael Gregory, Piotr J. Mak, Stephen G. Sligar, and James R. Kincaid

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Identification of an Active Site-bound Nitrile Hydratase Intermediate through Single Turnover Stopped-flow Spectroscopy, Natalie Gumataotao, Misty L. Kuhn, Natalia Hajnas, and Richard C. Holz

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Zinc Aminopeptidases, Aminopeptidase from Vibrio proteolyticus (Aeromonas proteolytica) as Prototypical Enzyme, Richard C. Holz, Anna Starus, and Danuta Gillner

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On Molecular Origin of Mass-Independent Fractionation of Oxygen Isotopes in the Ozone Forming Recombination Reaction, Mikhail V. Ivanov and Dmitri Babikov

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Concerted and Sequential Pathways of Proton-coupled Electron Transfer in Hydrogen Halide Elimination, Aimable Kalume, Lisa George, Nicole Cunningham, and Scott Reid

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Using Resonance Raman Cross-section Data to Estimate the Spin State Populations of Cytochromes P450, Piotr J. Mak, Qianhong Zhu, and James R. Kincaid

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Identification of a Histidine Metal Ligand in the argE-Encoded N-Acetyl-L-Ornithine Deacetylase from Escherichia coli, Wade C. McGregor, Danuta Gillner, Sabina I. Swierczek, Dali Liu, and Richard C. Holz

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Solution Structures of Mycobacterium tuberculosis Thioredoxin C and Models of the Intact Thioredoxin System Suggest New Approaches to Inhibitor and Drug Design, Andrew Lawrence Olson, Terrence S. Neumann, Sheng Cai, and Daniel Sem

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Case of the Missing Isomer: Pathways for Molecular Elimination in the Photo-induced Decomposition of 1,1-Dibromoethane, Scott Reid

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Reactive Pathways in the Chlorobenzene–Ammonia Dimer Cation Radical: New Insights from Experiment and Theory, Scott Reid

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π-Stacking, C–H/π, and Halogen Bonding Interactions in Bromobenzene and Mixed Bromobenzene–Benzene Clusters, Scott Reid

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Photoisomerization and Photoinduced Reactions in Liquid CCl4 and CHCl3, Scott Reid, Fawzi Abou-Chahine, Thomas J. Preston, Greg T. Dunning, Andrew J. Orr-Ewing, Gregory M. Greetham, Ian P. Clark, and Mike Towrie

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No Longer a Complex, Not Yet a Molecule: A Challenging Case of Nitrosyl O-Hydroxide, HOON, Majher I. Sarker, Tasnuva Shahrin, Mark G. Steinmetz, and Qadir K. Timerghazin

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Photochemical Electrocyclic Ring Closure and Leaving Group Expulsion from N-(9-oxothioxanthenyl)Benzothiophene Carboxamides, Majher I. Sarker, Tasnuva Shahrin, Mark G. Steinmetz, and Qadir K. Timerghazin

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Equivalence of the Ehrenfest Theorem and the Fluid-rotor Model for Mixed Quantum/Classical Theory of Collisional Energy Transfer, Alexander Semenov and Dmitri Babikov

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Mixed Quantum/Classical Theory of Rotationally and Vibrationally Inelastic Scattering in Space-fixed and Body-fixed Reference Frames, Alexander Semenov and Dmitri Babikov

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Ro-vibrational Quenching of CO (v = 1) by He Impact in a Broad Range of Temperatures: A Benchmark Study Using Mixed Quantum/Classical Inelastic Scattering Theory, Alexander Semenov, Mikhail V. Ivanov, and Dmitri Babikov

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Protein Control of S-Nitrosothiol Reactivity: Interplay of Antagonistic Resonance Structures, Marat R. Talipov and Qadir K. Timerghazin

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Frozen Rotor Approximation in the Mixed Quantum/Classical Theory for Collisional Energy Transfer: Application to Ozone Stabilization, Alexander Teplukhin, Mikhail V. Ivanov, and Dmitri Babikov

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Chitosan-cellulose Composite Materials: Preparation, Characterization and Application for Removal of Microcystin, Chieu D. Tran, Simon Duri, Ambra Delneri, and Mladen Franko

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Recyclable Synthesis, Characterization, and Antimicrobial Activity of Chitosan-based Polysaccharide Composite Materials, Chieu D. Tran, Simon Duri, and April Harkins

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Rhodium Complexes of a New Structurally Adaptive PNN-Pincer Type Ligand, Sarath Wanniarachchi, Jeewantha S. Hewage, Sergey Lindeman, and James R. Gardinier

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Proton-Coupled Electron Transfer at a [Co-OHx]z Unit in Aqueous Media: Evidence for a Concerted Mechanism, Derek J. Wasylenko, Heidi M. Tatlock, Luvdeep S. Bhandari, James R. Gardinier, and Curtis P. Berlinguette

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Allosteric Activation of the Par-6 PDZ Via a Partial Unfolding Transition, Dustin S. Whitney, Francis C. Peterson, Evgeni L. Kovrigin, and Brian F. Volkman

Submissions from 2012

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Potential Energy and Dipole Moment Surfaces of HCO- for the Search of H- in the Interstellar Medium, M. Ayouz, I. Mikhailov, Dmitri Babikov, M. Raoult, S. Galtier, O. Dulieu, and V. Kokoouline

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Structural, Spectroscopic, and Electrochemical Properties of Nonheme Fe(II)-Hydroquinonate Complexes: Synthetic Models of Hydroquinone Dioxygenases, Amanda E. Baum, Heoweon Park, Denan Wang, Sergey Lindeman, and Adam T. Fiedler

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A Synthetic Model of the Putative Fe(II)-Iminobenzosemiquinonate Intermediate in the Catalytic Cycle of o-Aminophenol Dioxygenases, Michael M. Bittner, Sergey V. Lindeman, and Adam T. Fiedler

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Complete Thermodynamic and Kinetic Characterization of the Isomer-Specific Interaction Between Pin1-WW Domain and the Amyloid Precursor Protein Cytoplasmic Tail Phosphorylated at Thr668, Soumya De, Alexander I. Greenwood, Monique J. Rogals, Evgueni Kovriguine, Kun Ping Lu, and Linda K. Nicholson

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Polysaccharide Ecocomposite Materials: Materials: Synthesis, Characterization and Application for Removal of Pollutants and Bacteria, Simon Duri, Bilal El-Zahab, and Chieu D. Tran

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Generation of Molecular Complexity from Cyclooctatetraene Using Dienyliron and Olefin Metathesis, Mohamed F. El-Mansy, Anobick Sar, Subhabrata Chaudhury, Nathaniel J. Wallock, and William A. Donaldson

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Conservation of Flexible Residue Clusters Among Structural and Functional Enzyme Homologues, Donald Gagné, Laurie-Anne Charest, Sébastien Morin, Evgueni Kovriguine, and Nicolas Doucet

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Probing Radical Pathways in Electrophilic Addition of Halogens: Classical vs. Bridged Intermediates, Lisa George, Aimable Kalume, and Scott Reid

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Spectroscopic and Computational Studies of Matrix-Isolated iso-CXBr3 (X=F,Cl,Br): Structure, Properties, and Photochemistry of Substituted Iso-Tribromomethanes, Lisa George, Aimable Kalume, Scott Reid, Brian J. Esselman, and Robert J. McMahon

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A Chemical Proteomic Probe for Detecting Dehydrogenases: Catechol Rhodanine, Xia Ge and Daniel Sem

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Recent Applications of the Simple Hydrocarbon Cyclooctatetrene as a Starting Material for Complex Molecule Synthesis, Kevin W. Glaeske and William Donaldson

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Chemical Proteomics-Based Analysis of Off-target Binding Profiles for Rosiglitazone and Pioglitazone: Clues for Assessing Potential for Cardiotoxicity, Brian R. Hoffmann, Mohamed F. El-Mansy, Daniel Sem, and Andrew S. Greene

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On the Electronic Spectroscopy of the Iso-Polyhalomethanes, Aimable Kalume, Lisa George, and Scott Reid

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NMR Line Shapes and Multi-State Binding Equilibria, Evgeni Kovrigin

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The Fe-type Nitrile Hydratase from Comamonas testosteroni Ni1 Does Not Require an Activator Accessory Protein for Expression in Escherichia coli, Misty L. Kuhn, Salette Martinez, Natalie Gumataotao, Uwe Bornscheuer, Dali Liu, and Richard C. Holz

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Scope and Mechanistic Study of the Coupling Reaction of α,β-Unsaturated Carbonyl Compounds with Alkenes: Uncovering Electronic Effects on Alkene Insertion vs Oxidative Coupling Pathways, Ki Hyeok Kwon, Do W. Lee, and Chas S. Yi

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Electronic Communication Across Diamagnetic Metal Bridges: A Homoleptic Gallium(III) Complex of a Redox-Active Diarylamido-Based Ligand and Its Oxidized Derivatives, Brendan J Liddle, Sarath Wanniarachchi, Jeewantha S. Hewage, Sergey Lindeman, Brian Bennett, and James R. Gardinier

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The influence of α-zirconium phosphate on fire performance of EVA and PS composites, Hongdian Lu and Charles Wilkie

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Experimental Documentation of the Structural Consequences of Hydrogen-Bonding Interactions to the Proximal Cysteine of a Cytochrome P450, Piotr J. Mak, Yuting Yang, Sangchoul Im, Lucy A. Waskell, and James R. Kincaid

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On Pi-Stacking, CH/Pi, and Halogen Bonding in Halobenzene Clusters: Resonant 2-Photon Ionization Studies of Chlorobenzene, Lloyd Muzangwa, Silver Nyambo, Brandon Uhler, and Scott Reid

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Assignments of backbone 1H, 13C and 15N resonances in H-Ras (1–166) complexed with GppNHp at physiological pH, Casey O'Connor and Evgueni Kovriguine

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Characterization of the Second Ion-Binding Site in the G Domain of H-Ras, Casey O'Connor and Evgueni Kovriguine

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Fe(II) complexes that mimic the active site structure of acetylacetone dioxygenase: O2 and NO reactivity, Heoweon Park, Michael M. Bittner, Jacob Baus, Sergey Lindeman, and Adam T. Fiedler

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Photochemistry of Furyl- and Thienyldiazomethanes: Spectroscopic Characterization of Triplet 3-Thienylcarbene, Caroline R. Pharr, Laura A. Kopff, Brian Bennett, Scott Reid, and Robert J. McMahon

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Spectroscopy and Dynamics of the Predissociated, Quasi-linear S2 State of Chlorocarbene, Chong Tao, Craig A. Richmond, Calvin Mukarakate, S. H. Kable, Eric C. Brown, Richard Dawes, Phalgun Lolur, and Scott Reid

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Structural Characterization of Zn(II)-, Co(II)-, and Mn(II)-loaded Forms of the argE-encoded N-acetyl-L-ornithine Deacetylase from Escherichia coli, Ye Tao, Jacob E. Shokes, Wade C. McGregor, Robert A. Scott, and Richard C. Holz

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On the Electronic Spectroscopy of Closed Shell Cations Derived From Resonance Stabilized Radicals: Insights From Theory and Franck-Condon Analysis, T. P. Troy, S. H. Kable, T. W. Schmidt, and Scott Reid

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Syntheses and Electronic Properties of Rhodium(III) Complexes Bearing a Redox-Active Ligand, Sarath Wanniarachchi, Brendan J Liddle, Brandon Kizer, Jeewantha S. Hewage, Sergey Lindeman, and James R. Gardinier

Submissions from 2011

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Analysis of Binding Site Hot Spots on the Surface of Ras GTPase, Greg Buhrman, Casey O'Connor, Brandon Zerbe, Bradley M. Kearney, Raeanne Napoleon, Elizaveta A. Kovrigina, Sandor Vajda, Dima Kozakov, Evgueni Kovriguine, and Carla Mattos

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Removal of 2,4-dichlorophenoxyacetic Acid by Calcined Zn–Al–Zr Layered Double Hydroxide, Allen Chaparadza and Jeanne Hossenlopp

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Calcium Carbonate and Ammonium Polyphosphate-based Flame Retardant Composition for Polypropylene, Sarang Deodhar, Kadhiravan Shanmuganathan, Qinguo Fan, Charles Wilkie, Maurius C. Costache, Nicholas A. Dembsey, and Prabir K. Patra

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Alteration of Hydrogen Bonding in the Vicinity of Histidine 48 Disrupts Millisecond Motions in RNase A, Nicolet Doucet, Gennady Khirich, Evgueni Kovriguine, and J. Patrick Loria

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Complete Determination of the Pin1 Catalytic Domain Thermodynamic Cycle by NMR Lineshape Analysis, Alexander I. Greenwood, Monique J. Rogals, Soumya De, Kun Ping Lu, Evgueni Kovriguine, and Linda K. Nicholson

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Stereoselective Catalytic Synthesis of Tetrasubstituted Olefins from the Intermolecular Conjugate Addition of Simple Alkenes to α,β-Unsaturated Carbonyl Compounds, Ki Hyeok Kwon, Do W. Lee, and Chase S. Yi

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Reactivity of acyclic (pentadienyl)iron(1+) cations: Synthetic studies directed toward the frondosins, Do W. Lee, Rajesh K. Pandey, Sergey Lindeman, and William Donaldson

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Fire Performance of Flame Retardant Polypropylene and Polystyrene Composites Screened with Microscale Combustion Calorimetry, Hongdian Lu and Charles Wilkie

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Defining CYP3A4 Structural Responses to Substrate Binding. Raman Spectroscopic Studies of a Nanodisc-incorporated Mammalian Cytochrome P450, Piotr J. Mak, Ilia G. Denisov, Yelena V. Grinkova, Stephen G. Sligar, and James R. Kincaid

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Pyrazolyl Methyls Prescribe the Electronic Properties of Iron(II) Tetra(pyrazolyl)lutidine Chloride Complexes, Tyler James Morin, Sarath Wanniarachchi, Chengeto Gwengo, Vitales Makura, Heidi M. Tatlock, Sergey Lindeman, Brian Bennett, Gary J. Long, Fernande Grandjean, and James R. Gardinier

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An In Vitro Spectroscopic Analysis to Determine the Chemical Composition of the Precipitate Formed by Mixing Sodium Hypochlorite and Chlorhexidine, James B. Nowicki and Daniel S. Sem

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Direct Patterning of a Cyclotriveratrylene Derivative for Directed Self-assembly of C60, Zachary R. Osner, Dorjderem Nyamjav, Richard C. Holz, and Daniel P. Becker

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Copper-Catalyzed Arylation of 1H-Perfluoroalkanes, Ilya Popov, Sergey V. Lindeman, and Olafs Daugulis

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EVA-Layered Double Hydroxide (Nano)Composites: Mechanism of Fire Retardancy, Xiaolan Wang, Rajendra Rathore, Ponusa Songtipya, Maria del Mar Jimenez-Gasco, Evangelos Manias, and Charles Wilkie

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Using Sterics to Promote Reactivity in fac-Re(CO)3 Complexes of Some ‘Non-Innocent’ NNN-Pincer Ligands, Sarath Wanniarachchi, Brendan J Liddle, John Toussaint, Sergey Lindeman, Brian Bennett, and James R. Gardinier