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 2014

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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

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Synthesis of Homo- and Heterobimetallic NiII–MII (M = Fe, Co, Ni, Zn) Complexes Based on an Unsymmetric Ligand Framework: Structures, Spectroscopic Features, and Redox Properties, Denan Wang, Sergey V. Lindeman, and Adam T. Fiedler

Submissions from 2013

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In Situ Study of the Photodegradation of Carbofuran Deposited on TiO2 Film under UV Light, Using ATR-FTIR Coupled to HS-MCR-ALS, Abderrahman Atifi, Kazimierz Czarnecki, Hafida Mountacer, and Michael D. Ryan

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In Situ Study of the Photodegradation of Carbofuran Deposited on TiO2 Film under UV Light, Using ATR-FTIR Coupled to HS-MCR-ALS, Abderrahman Atifi, Kazimierz Czarnecki, Hafida Mountacer, and Michael D. Ryan

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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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Cyclic versus Polymeric Supramolecular Architectures in Metal Complexes of Dinucleating Ligands: Silver(I) Trifluoromethanesulfonate Complexes of the Isomers of Bis(di(1H-pyrazolyl)methyl)-1,1′-biphenyl, James R. Gardinier, Heidi M. Tatlock, Jeewantha S. Hewage, and Sergey V. Lindeman

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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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Facile Synthesis, Characterization, and Antimicrobial Activity of Cellulose-Chitosan-Hydroxyapatite Composite Material: A Potential Material for Bone Tissue Engineering, Tamutsiwa M. Mututuvari, April Harkins, and Chieu D. Tran

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Solution Structures of Mycobacterium tuberculosis Thioredoxin C and Models of Intact Thioredoxin System Suggest New Approaches to Inhibitor and Drug Design, Andrew Lawrence Olson, Terrence S. Neumann, Sheng Cai, and Daniel S. 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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Comment on “Synthesis, Characterization, and Structures of Persistent Aniline Radical Cation”: It Is a Protonated Aniline and Not an Aniline Radical Cation, Marat R. Talipov, Jeewantha S. Hewage, Sergey V. Lindeman, James R. Gardinier, and Rajendra Rathore

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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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Intramolecular Hydrogen Bonding in CuII Complexes with 2,6-Pyridinedicarboxamide Ligands: Synthesis, Structural Characterization, and Physical Properties, Denan Wang, Sergey V. Lindeman, and Adam T. Fiedler

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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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A Density Functional Theory and Laser Flash Photolysis Investigation of Carbofuran Photodegradation in Aqueous Medium, A. Atifi, M. Talipov, H. Mountacer, Michael D. Ryan, and M. Sarakha

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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, Heaweon Park, Denan Wang, Sergey Lindeman, and Adam T. Fiedler

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Synthesis and Structural Characterization of Iron(II) Complexes with Tris(imidazolyl)phosphane Ligands: A Platform for Modeling the 3-Histidine Facial Triad of Nonheme Iron Dioxygenases, Michael M. Bittner, Jacob Baus, Sergey V. 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 Methodology, 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 S. 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 S. 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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Reactivity of tri(2-furyl)phosphine (Pfu3) with [Mn2(CO)10–n(NCMe)n] (n = 0–2): X-ray Structure of mer-[Mn(CO)31-C4H3O)(Pfu3)2], Santana Karmaker, Shishir Ghosh, Shariff E. Kabir, Daniel T. Haworth, and Sergey V. Lindeman

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Spectroelectrochemical Elucidation of the Kinetics of Two Closely Spaced Electron Transfers, Robert L. Keesey and Michael D. Ryan

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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 Chae 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 A. 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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Charge Delocalization in Self-Assembled Mixed-Valence Aromatic Cation Radicals, Tushar Navale, Khushabu Thakur, Vijay Vyas, Shriya Wadumethrige, Ruchi Shukla, Sergey V. Lindeman, and Rajendra Rathore

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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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Visible and Infrared Spectroelectrochemistry of Cobalt Porphinones and Porphinediones, Florentina Tutunea and Michael D. Ryan

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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 A. 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 Chae 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 A. 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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Synthesis and Characterization of Fe(II) β-Diketonato Complexes with Relevance to Acetylacetone Dioxygenase: Insights into the Electronic Properties of the 3-Histidine Facial Triad, Heaweon Park, Jacob Baus, Sergey V. Lindeman, and Adam T. Fiedler

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

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Synthesis of Hydroxy- and Polyhydroxy-Substituted 1,3-Diaminocyclohexanes, Anobick Sar, Sergey Lindeman, and William Donaldson

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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 A. Wilkie

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Preparation, Properties, and Reactivity of carbonylrhodium(I) Complexes of di(2-pyrazolylaryl)amido-pincer Ligands, Sarath Wanniarachchi, Brendan J. Liddle, Sergey V. Lindeman, and James R. Gardinier

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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

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Recent Advances in the Synthetic and Mechanistic Aspects of the Ruthenium-catalyzed Carbon-heteroatom Bond Forming Reactions of Alkenes and Alkynes, Chae S. Yi

Submissions from 2010

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Thermal Degradation of High-Temperature Fluorinated Polyimide and its Carbon Fiber Composite, Andrea D. Adamczak, Adam A. Spriggs, Danielle M. Fitch, Walid Awad, Charles A. Wilkie, and Jaime C. Grunlan

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Investigation of the Thermal Degradation of Polyurea: The Effect of Ammonium Polyphosphate and Expandable Graphite, Walid Awad and Charles A. Wilkie

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Resin-modified Glass-ionomer Setting Reaction Competition, David W. Berzins, S. Abey, M. C. Costache, Charles A. Wilkie, and H. W. Roberts

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High-throughput Method for Estimating the Time to Sustained Ignition of Polystyrene-Clay Nanocomposites Based on Thermogravimetric Analysis, Marius C. Costache and Charles A. Wilkie