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 2018

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Vertical vs. Adiabatic Ionization Energies in Solution and Gas-Phase: Probing Ionization-Induced Reorganization in Conformationally-Mobile Bichromophoric Actuators Using Photoelectron Spectroscopy, Electrochemistry and Theory, Maxim Vadimovich Ivanov, Denan Wang, Depeng Zhang, Rajendra Rathore, and Scott A. Reid

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From Intramolecular (Circular) in an Isolated Molecule to Intermolecular Hole Delocalization in a Two‐Dimensional Solid‐State Assembly: The Case of Pillarene, Maxim V. Ivanov, Denan Wang, Tushar S. Navale, Sergey V. Lindeman, and Rajendra Rathore

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From Static to Dynamic: Electron Density of HOMO at Biaryl Linkage Controls the Mechanism of Hole Delocalization, Maxim V. Ivanov, Denan Wang, and Rajendra Rathore

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π-π stacking vs. C–H/π interaction: Excimer formation and charge resonance stabilization in van der Waals clusters of 9,9′-dimethylfluorene, Damian Kokkin, Maxim Vadimovich Ivanov, John Loman, Sheng Cai, Brandon Uhler, Neil Reilly, Rajendra Rathore, and Scott A. Reid

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Strength of π-Stacking, from Neutral to Cation: Precision Measurement of Binding Energies in an Isolated π-Stacked Dimer, Damian Kokkin, Maxim V. Ivanov, John Loman, Jin-Zhe Cai, Rajendra Rathore, and Scott A. Reid

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Experimental and Computational Study of the (Z)-Selective Formation of Trisubstituted Olefins and Benzo-Fused Oxacycles from the Ruthenium-Catalyzed Dehydrative C–H Coupling of Phenols with Ketones, Hanbin Lee, Manoj V. Mane, Ho Ryu, Debashis Sahu, Mu-Hyun Baik, and Chae S. Yi

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Donor–Acceptor Fluorophores for Energy-Transfer-Mediated Photocatalysis, Jingzhi Lu, Brian Pattengale, Qiuhua Liu, Sizhuo Yang, Wenxiong Shi, Shuzhou Li, Jier Huang, and Jian Zhang

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Dicarbon­yl{[(E,E)-(2,3,4,5-η)-6-meth­­oxy-6-oxo-2,4-hexa­dien­yl]tri­phenyl­phospho­nium}(tri­phenyl­phosphane-κP)iron(1+) hexa­fluorido­phosphate, Yuzhi Ma, Sergey V. Lindeman, and William A. Donaldson

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FHBC, a Hexa‐peri‐hexabenzocoronene–Fluorene Hybrid: A Platform for Highly Soluble, Easily Functionalizable HBCs with an Expanded Graphitic Core, Tushar S. Navale, Maxim V. Ivanov, Mohammad M. Hossain, and Rajendra Rathore

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Structural Evidence of a Major Conformational Change Triggered by Substrate Binding in DapE Enzymes: Impact on the Catalytic Mechanism, Boguslaw P. Nocek, Cory Reidl, Anna Starus, Tahirah Heath, David L. Bienvenue, Jerzy Osipiuk, Robert Jedrzejczak, Andzrej Joachimiak, Daniel P. Becker, and Richard C. Holz

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Reactive Pathways in the Bromobenzene-Ammonia Dimer Cation Radical: Evidence for A Roaming Halogen Radical, Silver Nyambo, Brandon Uhler, Lloyd Godfrey Muzangwa, Maxim Vadimovich Ivanov, Bradley K. Welch, Richard Dawes, and Scott A. Reid

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Photoinduced interfacial charge separation dynamics in zeolitic imidazolate framework, Brian Pattengale and Jier Huang

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Direct Observation of Node-to-Node Communication in Zeolitic Imidazolate Frameworks, Brian Pattengale, Daniel J. SantaLucia, Sizhuo Yang, Wenhui Hu, Cunming Liu, Xiaoyi Zhang, John F. Berry, and Jier Huang

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Synthesis and Evaluation of 4-Cycloheptylphenols as Selective Estrogen Receptor-β Agonists (SERBAs), K. L. Iresha Sampathi Perera, Alicia M. Hanson, Sergey V. Lindeman, Andrea Imhoff, Xingyun Lu, Daniel S. Sem, and William A. Donaldson

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DFT-assisted Design and Evaluation of Bifunctional Copper(I) Catalysts for the Direct Intermolecular Addition of Aldehydes and Ketones to Alkynes, Jacob D. Porter, Eric Greve, Abdulmohsen Alsafran, Adam R. Benoit, Sergey V. Lindeman, and Chris Dockendorff

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Insight into Solvent Coordination of an Iron Porphyrin Hydroxylamine Complex from Spectroscopy and DFT Calculations, Md. Hafizur Rahman and Michael D. Ryan

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Study of Förster Resonance Energy Transfer to Lipid Domain Markers Ascertains Partitioning of Semisynthetic Lipidated N-Ras in Lipid Raft Nanodomains, Anna K. Shishina, Elizaveta A. Kovrigina, Azamat R. Galiakhmetov, Rajendra Rathore, and Evgenii L. Kovrigin

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Properties of Feshbach and “shape”-resonances in ozone and their role in recombination reactions and anomalous isotope effects, Alexander Teplukhin and Dmitri Babikov

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Several Levels of Theory for Description of Isotope Effects in Ozone: Symmetry Effect and Mass Effect, Alexander Teplukhin and Dmitri Babikov

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Several Levels of Theory for Description of Isotope Effects in Ozone: Effect of Resonance Lifetimes and Channel Couplings, Alexander Teplukhin, Dmitri Babikov, and Igor Gayday

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Erratum: “Several Levels of Theory for Description of Isotope Effects in Ozone: Effect of Resonance Lifetimes and Channel Couplings”, Alexander Teplukhin, Igor Gayday, and Dmitri Babikov

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Ionic Liquid Meidated Synthesis of Cellulose and Chitosan Composite for Purification of Drinking Water, Chieu D. Tran and James Nyakuchena

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Facile Synthesis, Structure, Biocompatibility and Antimicrobial Property of Gold Nanoparticle Composites from Cellulose and Keratin, Chieu D. Tran, Franja Prosenc, and Mladen Franko

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Multielectron Redox Chemistry of Transition Metal Complexes Supported by a Non‐Innocent N3P2 Ligand: Synthesis, Characterization, and Catalytic Properties, Denan Wang, Danushka M. Ekanayake, Sergey V. Lindeman, Cláudio N. Verani, and Adam T. Fiedler

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An Electron‐Rich Calix[4]arene‐Based Receptor with Unprecedented Binding Affinity for Nitric Oxide, Denan Wang, Lena V. Ivanova, Maxim V. Ivanov, Saber Mirzaei, Qadir K. Timerghazin, Scott A. Reid, and Rajendra Rathore

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The Role of Torsional Dynamics on Hole and Exciton Stabilization in π‐Stacked Assemblies: Design of Rigid Torsionomers of a Cofacial Bifluorene, Denan Wang, Maxim Vadimovich Ivanov, Damian Kokkin, John Loman, Jin-Zhe Cai, Scott A. Reid, and Rajendra Rathore

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Molecular Actuators in Action: Electron-Transfer-Induced Conformation Transformation in Cofacially Arrayed Polyfluorenes, Denan Wang, Marat R. Talipov, Maxim Vadimovich Ivanov, Saber Mirzaei, Sergey V. Lindeman, Sheng Cai, Rajendra Rathore, and Scott A. Reid

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Synthesis of a Novel Bicyclic Scaffold Inspired by the Antifungal Natural Product Sordarin, Yibiao Wu and Chris Dockendorff

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Unveiling Charge-Separation Dynamics in CdS/Metal–Organic Framework Composites for Enhanced Photocatalysis, Hai-Qun Xu, Sizhuo Yang, Xing Ma, Jier Huang, and Hai-Long Wang

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Elucidating Charge Separation Dynamics in a Hybrid Metal–Organic Framework Photocatalyst for Light-Driven H2 Evolution, Sizhuo Yang, Donghua Fan, Wenhui Hu, Brian Pattengale, Cunming Liu, Xiaoyi Zhang, and Jier Huang

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2D Covalent Organic Frameworks as Intrinsic Photocatalysts for Visible Light-Driven CO2 Reduction, Sizhuo Yang, Wenhui Hu, Xin Zhang, Peilei He, Brian Pattengale, Cunming Liu, Melissa Cendejas, Ive Hermans, Xiaoyi Zhang, Jian Zhang, and Jier Huang

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NMR resonance assignments of RNase P protein from Thermotoga maritima, Danyun Zeng, Benjamin P. Brown, Markus W. Voehler, Sheng Cai, and Nicholas J. Reiter

Submissions from 2017

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Catalytic Reduction of Bisulfite by Myoglobin/Surfactant Films, Radalla Abdellatty, Md. Hafizur Rahman, and Michael D. Ryan

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Altering the Coordination of Iron Porphyrins by Ionic Liquid Nanodomains in Mixed Solvent Systems, Abderrahman Atifi and Michael D. Ryan

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Recombination Reactions as a Possible Mechanism of Mass-Independent Fractionation of Sulfur Isotopes in the Archean Atmosphere of Earth, Dmitri Babikov

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Serendipitous Discovery of Light-Induced (In Situ) Formation of An Azo-Bridged Dimeric Sulfonated Naphthol as a Potent PTP1B Inhibito, Robert D. Bongard, Michael Lepley, Khushabu Thakur, Marat R. Talipov, Jaladhi Nayak, Rachel A. Jones Lipinski, Chris Bohl, Noreena Sweeney, Ramani Ramchandran, Rajendra Rathore, and Daniel S. Sem

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Lipid Bilayer Perturbation by the Snail Toxin 6-Bromo-2-Mercaptotryptamine Dimer does not Account for its Modulation of Voltage-Gated Potassium Channels, Chris Dockendorff, Disha M. Gandhi, Ian H. Kimball, Kenneth S. Eum, Radda Rusinova, Helgi I. Ingolfsson, Ruchi Kapoor, Thasin Peyear, Stephen F. Martin, Richard W. Aldrich, Olaf S. Andersen, and Jon T. Sack

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Oxygen Activation by Mononuclear Mn, Co, and Ni Centers in Biology and Synthetic Complexes, Adam T. Fiedler and Anne A. Fischer

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Spectroscopic and Computational Studies of Reversible O2 Binding by a Cobalt Complex of Relevance to Cysteine Dioxygenase, Anne A. Fischer, Sergey V. Lindeman, and Adam T. Fiedler

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The Iron-Type Nitrile Hydratase Activator Protein Is A GTPase, Natalie Gumataotao, Karunagala Pathiranage Wasantha Lankathilaka, Brian Bennett, and Richard C. Holz

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Unravelling the Correlation of Electronic Structure and Carrier Dynamics in CuInS2 Nanoparticles, Wenhui Hu, John Ludwig, Brian Pattengale, Sizhuo Yang, Cunming Liu, Xiaobing Zuo, Xiaoyi Zhang, and Jier Huang

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Unravelling the Correlation of Electronic Structure and Carrier Dynamics in CuInS2 Nanoparticles, Wenhui Hu, John Ludwig, Brian Pattengale, Sizhuo Yang, Cunming Liu, Xiaobing Zuo, Xiaoyi Zhang, and Jier Huang

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Modeling of S‐Nitrosothiol–Thiol Reactions of Biological Significance: HNO Production by S‐Thiolation Requires a Proton Shuttle and Stabilization of Polar Intermediates, Lena V. Ivanova, Daniel Cibich, Gregory Deye, Marat R. Talipov, and Qadir K. Timerghazin

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Poly-p-hydroquinone Ethers: Isoenergetic Molecular Wires with Length-Invariant Oxidation Potentials and Cation Radical Excitation Energies, Maxim Vadimovich Ivanov, Vincent J. Chebny, Marat R. Talipov, and Rajendra Rathore

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Cofacially Arrayed Polyfluorenes: Spontaneous Formation of π-Stacked Assemblies in the Gas Phase, Maxim Vadimovich Ivanov, Neil Reilly, Brandon Uhler, Damian Kokkin, Rajendra Rathore, and Scott A. Reid

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Unraveling the Coulombic Forces in Electronically Decoupled Bichromophoric Systems during Two Successive Electron Transfers, Maxim V. Ivanov, Shriya Wadumethrige, Denan Wang, and Rajendra Rathore

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When Substituents Do Not Matter: Frontier Orbitals Explain the Unusually High and Invariant Oxidation Potential in Alkoxy-, Alkyl-, and H-Substituted Iptycenes, Maxim V. Ivanov, Denan Wang, Shriya Wadumethrige, and Rajendra Rathore

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Isolation of a Chiral Anthracene Cation Radical: X-Ray Crystallography and Computational Interrogation of its Racemization, Mikhail V. Ivanov, Khushabu Thakur, Anshul Bhatnagar, and Rajendra Rathore

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Toward Reliable Modeling of S-nitrosothiol Chemistry: Structure and Properties of Methyl Thionitrite (CH3SNO), an S-nitrosocysteine Model, Dmitry Khomyakov and Qadir K. Timerghazin

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Analysis of Ultrafast Transient Absorption Spectroscopy Data using Integrative Data Analysis Platform: 1. Data Processing, Fitting, and Model Selection, Evgueni Kovriguine

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Resolving Three-State Ligand-Binding Mechanisms By Isothermal Titration Calorimetry: A Simulation Study, Evgueni Kovriguine

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Bimetallic Cooperativity in Proton Reduction with an Amido‐Bridged Cobalt Catalyst, Kenneth K. Kpogo, Shivnath Mazumder, Denan Wang, H. Bernhard Schlegel, Adam T. Fiedler, and Cláudio N. Verani

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Racemic and Enantiopure Forms of 3‐Ethyl‐3‐Phenylpyrrolidin‐2‐One Adopt Very Different Crystal Structures, Arcadius V. Krivoshein, Sergey V. Lindeman, Tatiana V. Timofeeva, and Victor N. Khrustalev

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Dual Specificity Phosphatase 5‐Substrate Interaction: A Mechanistic Perspective, Raman G. Kutty, Marat R. Talipov, Robert D. Bongard, Rachel A. Jones Lipinski, Noreena Sweeney, Daniel Sem, Rajendra Rathore, and Ramani Ramchandran

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High-Index Faceted Cufes2 Nanosheets with Enhanced Behavior for Boosting Hydrogen Evolution Reaction, Yuxuan Li, Yu Wang, Brian Pattengale, Jie Yin, Li An, Fangyi Cheng, Yafei Li, Jier Huang, and Pinxian Xi

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A Cobalt-Containing Eukaryotic Nitrile Hydratase, Salette Martinez, Xinhang Yang, Brian Bennett, and Richard C. Holz

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Reactivity of (1-methoxycarbonylpentadienyl)iron(1+) cations with hydride, methyl, and nitrogen nucleophiles, Yuzhi Ma, Young K. Yun, Julie L. Wondergem, Anobick Sar, Jayapal Reddy Gone, Sergey V. Lindeman, and William Donaldson

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Cytoprotective Activated Protein C Averts Nlrp3 Inflammasome–Induced Ischemia-Reperfusion Injury Via Mtorc1 Inhibition, Sumra Nazir, Ihsan Gadi, Moh'd Mohanad Al-Dabet, Ahmed Elwakiel, Shrey Kohli, Sanchita Ghosh, Jayakumar Manoharan, Satish Ranjan, Fabian Bock, Ruediger C. Braun-Dullaeus, Charles T. Esmon, Tobias B. Huber, Eric Camerer, Chris Dockendorff, John H. Griffin, Berend Isermann, and Khurrum Shahzad

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Implicating the Contributions of Surface and Bulk States on Carrier Trapping and Photocurrent Performance of BiVO4 Photoanodes, Brian Pattengale and Jier Huang

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Mechanistic Probes of Zeolitic Imidazolate Framework for Photocatalytic Application, Brian Pattengale, Sizhuo Yang, Sungsik Lee, and Jier Huang

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Monitoring Replication Protein A (RPA) Dynamics in Homologous Recombination Through Site-specific Incorporation of Non-canonical Amino Acids, Nilisha Pokhrel, Sofia Origanti, Eric Parker Davenport, Disha M. Gandhi, Kyle Kaniecki, Ryan A. Mehl, Eric C. Greene, Chris Dockendorff, and Edwin Antony

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Redox and Spectroscopic Properties of Iron Porphyrin Nitroxyl in the Presence of Weak Acids, Md. Hafizur Rahman and Michael D. Ryan

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MQCT. I. Inelastic Scattering of Two Asymmetric-Top Rotors with Application to H2O + H2O, Alexander Semenov and Dmitri Babikov

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Three Sources of Errors in The Ehrenfest Treatment of Inelastic Scattering and Possible Ways of Resolving Them, Alexander Semenov and Dmitri Babikov

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NMR Line Shape Analysis of a Multi-state Ligand Binding Mechanism in Chitosanase, Shoko Shinya, Mariana G. Ghinet, Ryszard Brzezinski, Kyoko Furuita, Chojiro Kojima, Sneha Shah, Evgeni Kovrigin, and Tamo Fukamizo

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Multiple States of Nitrile Hydratase from Rhodococcus equi TG328-2: Structural and Mechanistic Insights from Electron Paramagnetic Resonance and Density Functional Theory Studies, Natalia Stein, Natalie Gumataotao, Natalia Hajnas, Rui Wu, Karunagala Pathiranage Wasantha Lankathilaka, Uwe Bornscheuer, Dali Liu, Adam T. Fiedler, Richard C. Holz, and Brian Bennett

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Biocompatible Copper Oxide Nanoparticle Composites from Cellulose and Chitosan: Facile Synthesis, Unique Structure, and Antimicrobial Activity, Chieu D. Tran, James Makuvaza, Erik Munson, and Brian Bennett

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Effect of Facial Encumbrance on Excimer Formation and Charge Resonance Stabilization in Model Bichromophoric Assemblies, Brandon Uhler, Maxim V. Ivanov, Damian Kokkin, Neil Reilly, Rajendra Rathore, and Scott Reid

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Metallic-Like Bonding in Plasma-Born Silicon Nanocrystals for Nanoscale Bandgap Engineering, Holger Vach, Lena V. Ivanova, Qadir K. Timerghazin, Fatme Jardali, and Ha-Linh Thi Le

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Light-Driven Hydrogen Production from Aqueous Solutions Based on a New Dubois-Type Nickel Catalyst, Y. Zhou, S. Yang, and J. Huang

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Active Site Structures of CYP11A1 in the Presence of Its Physiological Substrates and Alterations upon Binding of Adrenodoxin, Qianhong Zhu, Piotr J. Mak, Robert C. Tuckey, and James R. Kincaid

Submissions from 2016

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Influence of RTIL Nanodomains on the Voltammetry and Spectroelectrochemistry Of Fullerene C60 in Benzonitrile/Room Temperature Ionic Liquids Mixtures, Abderrahman Atifi and Michael D. Ryan

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Recent Advances in Development and Applications of the Mixed Quantum/Classical Theory for Inelastic Scattering, Dmitri Babikov and Alexander Semenov

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Mononuclear Iron-(hydro/semi)quinonate Complexes Featuring Neutral and Charged Scorpionates: Synthetic Models of Intermediates in the Hydroquinone Dioxygenase Mechanism, Amanda E. Baum, Sergey V. Lindeman, and Adam T. Fiedler

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Reactivity of (3-Methylpentadienyl)iron(1+) Cation: Late-stage Introduction of a (3-Methyl-2Z,4-pentadien-1-yl) Side Chain, Subhabrata Chaudhury, Shukun Li, and William A. Donaldson

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The Use of Isomeric Testosterone Dimers to Explore Allosteric Effects in Substrate Binding to Cytochrome P450 CYP3A4, Ilia G. Denisov, Piotr J. Mak, Yelena V. Grinkova, Dominic Bastien, Gervais Bérubé, Stephen G. Sligar, and James R. Kincaid

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Evidence That Cytochrome b5 Acts as a Redox Donor in CYP17A1 Mediated Androgen Synthesis, Ruchia Duggal, Yilin Liu, Michael C. Gregory, Ilia G. Denisov, James R. Kincaid, and Stephen G. Sligar

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Synthesis, X-ray Structures, Electronic Properties, and O2/NO Reactivities of Thiol Dioxygenase Active-Site Models, Anne A. Fischer, Nuru Stracey, Sergey V. Lindeman, Thomas C. Brunold, and Adam T. Fiedler

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Supramolecular Assembly of Metal-Organic Tubes Constructed from the Ditopic Heteroscorpionate Ligand (4-NH2C6H4)CHpz2 (pz = Pyrazol-1-yl) and Silver(I), James R. Gardinier, Jeewantha S. Hewage, Justin Hoffman, Sergey V. Lindeman, and Natalia B. Shustova

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Accessing Spin-Crossover Behaviour In Iron(II) Complexes Of N-Confused Scorpionate Ligands, James R. Gardinier, Alexander Richard Treleven, Kristin J. Meise, and Sergey Lindeman

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Analysis of Heme Iron Coordination in DGCR8: The Heme-Binding Component of the Microprocessor Complex, Hazel M. Girvan, Justin M. Bradley, Myles R. Cheesman, James R. Kincaid, Yilin Liu, Kazimierz Czarnecki, Karl Fisher, David Leys, Stephen E. J. Rigby, and Andrew W. Munro

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On Stabilization of Scattering Resonances in Recombination Reaction that Forms Ozone, Mikhail V. Ivanov and Dmitri Babikov

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A One-Hole Cu4S Cluster with N2O Reductase Activity: A Structural and Functional Model for CuZ, Brittany J. Johnson, William E. Antholine, Sergey Lindeman, Michael J. Graham, and Neal P. Mankad

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Fluorescence of Supported Phospholipid Bilayers Recorded in a Conventional Horizontal-Beam Spectrofluorometer, Elizaveta A. Kovrigina and Evgeni L. Kovrigin

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Conformational States of Cytochrome P450 Oxidoreductase Evaluated by Förster Resonance Energy Transfer Using Ultrafast Transient Absorption Spectroscopy, Elizaveta A. Kovrigina, Brian Pattengale, Chuanwu Xia, Azamat R. Galiakhmetov, Jier Huang, Jung Ja Kim, and Evgueni Kovrigin

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Hydrogen-atom Attack on Phenol and Toluene is ortho-directed, Olha Krechkivska, Callan M. Wilcox, Tyler P. Troy, Klaas Nauta, Bun Chan, Rebecca Jacob, Scott A. Reid, Leo Radom, Timothy W. Schmidt, and Scott H. Kable

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X-ray Structure and Properties of the Ferrous Octaethylporphyrin Nitroxyl Complex, Nagabhushanam Kundakarla, Sergey V. Lindeman, Hafiz Md. Rahman, and Michael D. Ryan

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Reactivity of Acyclic (pentadienyl)iron(1+) Cations with Phosphonate Stabilized Nucleophiles: Application to the Synthesis of Oxygenated Metabolites of Carvone, Do W. Lee, Charles Felix Manful, Jayapal Reddy Gone, Yuzhi Ma, and William Donaldson

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The Effect of Mo Doping on The Charge Separation Dynamics and Photocurrent Performance of BiVO4 Photoanodes, Brian Pattengale and Jier Huang

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Exceptionally Long-Lived Charge Separated State in Zeolitic Imidazolate Framework: Implication for Photocatalytic Applications, Brian Pattengale, Sizhuo Yang, John Ludwig, Zhuangqun Huang, Xiaoyi Zhang, and Jier Huang

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A Flipped Classroom Redesign in General Chemistry, Scott Reid

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First Experimental Evidence for the Diverse Requirements of Excimer vs Hole Stabilization in π-Stacked Assemblies, Neil Reilly, Maxim Vadimovich Ivanov, Brandon Uhler, Marat R. Talipov, Rajendra Rathore, and Scott Reid

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Inelastic Scattering of Identical Molecules within Framework of the Mixed Quantum/Classical Theory: Application to Rotational Excitations in H2 + H2, Alexander Semenov and Dmitri Babikov

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From Wires to Cables: Attempted Synthesis of 1,3,5-Trifluorenylcyclohexane as a Platform for Molecular Cables, Marat R. Talipov, Sameh H. Abdelwahed, Khushabu Thakur, Scott Reid, and Rajendra Rathore

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Does Koopmans’ Paradigm for 1-Electron Oxidation Always Hold? Breakdown of IP/Eox Relationship for p-Hydroquinone Ethers and the Role of Methoxy Group Rotation, Marat R. Talipov, Anitha Boddeda, Sergey V. Lindeman, and Rajendra Rathore

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A Search for Blues Brothers: X-ray Crystallographic/Spectroscopic Characterization of the Tetraarylbenzidine Cation Radical as a Product of Aging of Solid Magic Blue, Marat R. Talipov, Mohammad M. Hossain, Anitha Boddeda, Khushabu Thakur, and Rajendra Rathore

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Two's Company, Three's a Crowd: Exciton Localization in Cofacially Arrayed Polyfluorenes, Marat R. Talipov, Maxim Vadimovich Ivanov, Scott Reid, and Rajendra Rathore

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Dihedral-Angle-Controlled Crossover from Static Hole Delocalization to Dynamic Hopping in Biaryl Cation Radicals, Marat R. Talipov, Tushar S. Navale, Mohammad M. Hossain, Ruchi Shukla, Maxim V. Ivanov, and Rajendra Rathore

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Critical Role of the Secondary Binding Pocket in Modulating the Enzymatic Activity of DUSP5 toward Phosphorylated ERKs, Marat R. Talipov, Jaladhi Nayak, Michael Lepley, Robert D. Bongard, Daniel Sem, Ramani Ramchandran, and Rajendra Rathore

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A Full-Dimensional Model of Ozone Forming Reaction: The Absolute Value of the Recombination Rate Coefficient, Its Pressure and Temperature Dependencies, Alexander Teplukhin and Dmitri Babikov