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Submissions from 2022

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Spectroscopy, Structure, Biomacromolecular Interactions, and Antiproliferation Activity of a Fe(II) Complex With DPA-Bpy as Pentadentate Ligand, Hehe Bai, Jia Shi, Qingyu Guo, Wenming Wang, Zhigang Zhang, Yafeng Li, Manohar Vennampalli, Xuan Zhao, and Hongfei Wang

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Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development, P. Castleman, G. Szwabowski, D. Bowman, J. Cole, A. L. Parrill, and D. L. Baker

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A Case Study of the Glycoside Hydrolase Enzyme Mechanism Using an Automated QM-Cluster Model Building Toolkit, Qianyi Cheng and Nathan John DeYonker

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Electrochemical sensor for tricyclic antidepressants with low nanomolar detection limit: Quantitative Determination of Amitriptyline and Nortriptyline in blood, Marcin Guzinski, Ernő Lindner, Bradford Pendley, and Edward Chaum

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Oral Administration of Nicotinamide Mononucleotide Increases Nicotinamide Adenine Dinucleotide Level in an Animal Brain, Chidambaram Ramanathan, Thomas Lackie, Drake H. Williams, Paul S. Simone, Yufeng Zhang, and Richard J. Bloomer

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Gold Nanorod-Assisted Photothermal Therapy and Improvement Strategies, Mitchell Lee Taylor, Raymond Edward Wilson, Kristopher Daniel Amrhein, and Xiaohua Huang

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Self-docking and cross-docking simulations of G protein-coupled receptor-ligand complexes: Impact of ligand type and receptor activation state, Brittany N. Thomas, Abby L. Parrill, and Daniel L. Baker

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A crystalline, internally-coordinated chloroborane for asymmetric hydroboration, Breanna von Dollen, John L. Wood, Quentin R. Savage, Andrew J. Jones, and Charles M. Garner

Submissions from 2021

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Investigate the influence of microplastics weathering on their heavy metals uptake in stormwater, Khashayar Aghilinasrollahabadi, Maryam Salehi, and Tomoko Fujiwara

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Methyl-cyclohexane methanol (Mchm) isomer-dependent binding on amorphous carbon surfaces, William A. Alexander

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Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic X-ray scattering, Elisa Biasin, Daniel R. Nascimento, Benjamin I. Poulter, Baxter Abraham, Kristjan Kunnus, Angel T. Garcia-Esparza, Stanislaw H. Nowak, and Thomas Kroll

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Resonant Stimulated X-ray Raman Spectroscopy of Mixed-Valence Manganese Complexes, Stefano M. Cavaletto, Daniel R. Nascimento, Yu Zhang, Niranjan Govind, and Shaul Mukamel

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Computational Studies of Uranium Hexafluoride Interacting with Functionalized Organics. I. Screening Intermolecular Potentials between UF6and Small Organic Functional Groups, Katherine A. Charbonnet and William A. Alexander

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H2 and carbon-heteroatom bond activation mediated by polarized heterobimetallic complexes, R. Malcolm Charles and Timothy P. Brewster

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A "Smart" Biosensor-Enabled Intravascular Catheter and Platform for Dynamic Delivery of Propofol to "Close the Loop" for Total Intravenous Anesthesia, Edward Chaum and Erno Lindner

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QM-Cluster Model Study of the Guaiacol Hydrogen Atom Transfer and Oxygen Rebound with Cytochrome P450 Enzyme GcoA, Qianyi Cheng and Nathan J. Deyonker

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Long-Term Controlled Release of Simvastatin from Photoprinted Triple-Networked Hydrogels Composed of Modified Chitosan and PLA–PEG Micelles, Karla Cisneros, Naisha Chowdhury, Emily Coleman, Tamanna Ferdous, Hengjie Su, Jessica A. Jennings, Joel D. Bumgardner, and Tomoko Fujiwara

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Short Iterative Lanczos Integration in Time-Dependent Equation-of-Motion Coupled-Cluster Theory, Brandon C. Cooper, Lauren N. Koulias, Daniel R. Nascimento, Xiaosong Li, and A. Eugene DePrince

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Structural and Electronic Influences on Rates of Tertpyridine−Amine CoIII−H Formation During Catalytic H2 Evolution in an Aqueous Environment, Brian N. DiMarco, Dmitry E. Polyansky, David C. Grills, Ping Wang, Yutaka Kuwahara, Xuan Zhao, and Etsuko Fujita

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Complex Organic Matter Synthesis on Siloxyl Radicals in the Presence of CO, Marco Fioroni and Nathan J. DeYonker

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Rovibrational Quantum Chemical Treatment of Inorganic and Organometallic Astrochemicals, Ryan C. Fortenberry and Nathan J. Deyonker

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Manipulating valence and core electronic excitations of a transition-metal complex using UV/Vis and X-ray cavities, Bing Gu, Stefano M. Cavaletto, Daniel R. Nascimento, Munira Khalil, Niranjan Govind, and Shaul Mukamel

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Polymeric membrane-modified voltammetric sensors for lipophilic analytes with nanomolar detection limit: Key parameters influencing the response characteristics, Marcin Guzinski, Ernő Lindner, Bradford Pendley, and Edward Chaum

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In vitro evaluation of loaded chitosan membranes for pain relief and infection prevention, Zoe L. Harrison, Joel D. Bumgardner, Tomoko Fujiwara, Daniel L. Baker, and J. Amber Jennings

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Multilayer and surface immobilization of EDOT-decorated nanocapsules, Ernő Lindner, Bradley P. Hambly, Chandler K. Sears, Marcin Guzinski, Felio Perez, Rose Marie Latonen, Johan Bobacka, and Bradford D. Pendley

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Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes within a Simplified Time-Dependent Density Functional Theory Framework, Daniel R. Nascimento, Elisa Biasin, Benjamin I. Poulter, Munira Khalil, Dimosthenis Sokaras, and Niranjan Govind

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CLIFF: A component-based, machine-learned, intermolecular force field, Jeffrey B. Schriber, Daniel R. Nascimento, Alexios Koutsoukas, Steven A. Spronk, Daniel L. Cheney, and C. David Sherrill

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iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software, Francesco Segatta, Artur Nenov, Daniel R. Nascimento, Niranjan Govind, Shaul Mukamel, and Marco Garavelli

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In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye, Francesco Segatta, Mattia Russo, Daniel R. Nascimento, Davide Presti, Francesco Rigodanza, Artur Nenov, Andrea Bonvicini, and Alberto Arcioni

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Synthesis, biomacromolecular interactions, photodynamic no releasing and cellular imaging of two [rucl(Qn)(lbpy)(no)]x complexes, Luna Song, Hehe Bai, Chenyang Liu, Wenjun Gong, Ai Wang, Li Wang, Yi Zhao, and Xuan Zhao

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A comparison of two types of electrospun chitosan membranes and a collagen membrane in vivo, Hengjie Su, Tomoko Fujiwara, Kenneth M. Anderson, Anastasios Karydis, M. Najib Ghadri, and Joel D. Bumgardner

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A Study of Combining Elastin in the Chitosan Electrospinning to Increase the Mechanical Strength and Bioactivity, Hengjie Su, Tomoko Fujiwara, and Joel D. Bumgardner

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Cheminformatic quantum mechanical enzyme model design: A catechol-O-methyltransferase case study, Thomas J. Summers, Qianyi Cheng, Manuel A. Palma, Diem Trang Pham, Dudley K. Kelso, Charles Edwin Webster, and Nathan J. DeYonker

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Computational insight into the rope-skipping isomerization of diarylether cyclophanes, Thomas J. Summers, Hrishikesh Tupkar, Tyler M. Ozvat, Zoë Tregillus, Kenneth A. Miller, and Nathan J. Deyonker

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Exosomal surface protein detection with quantum dots and immunomagnetic capture for cancer detection, Vojtech Vinduska, Caleb Edward Gallops, Ryan O’connor, Yongmei Wang, and Xiaohua Huang

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Insights on the coupling of plasmonic nanoparticles from near- field spectra determined via discrete dipole approximations, Yongmei Wang, James W. Barr, Saghar Gomrok, Elise Chaffin, and Xiaohua Huang

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Synthesis and characterization of 2-decenoic acid modified chitosan for infection prevention and tissue engineering, Carlos Montez Wells, Emily Carol Coleman, Rabeta Yeasmin, Zoe Lynn Harrison, Mallesh Kurakula, Daniel L. Baker, Joel David Bumgardner, and Tomoko Fujiwara

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Structural and Photodynamic Studies on Nitrosylruthenium-Complexed Serum Albumin as a Delivery System for Controlled Nitric Oxide Release, Leilei Xie, Hehe Bai, Luna Song, Chenyang Liu, Wenjun Gong, Wenming Wang, Xuan Zhao, and Chie Takemoto

Submissions from 2020

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NWChem: Past, present, and future, E. Aprà, E. J. Bylaska, W. A. De Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, and H. J.J. Van Dam

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Molecular modelling guided design, synthesis and QSAR analysis of new small molecule non-lipid autotaxin inhibitors, Souvik Banerjee, Derek D. Norman, Shanshan Deng, Sayo O. Fakayode, Sue Chin Lee, Abby L. Parrill, Wei Li, and Duane D. Miller

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The structure of ScC2(X &tild; 2A1): A combined Fourier transform microwave/millimeter-wave spectroscopic and computational study, M. A. Burton, Q. Cheng, D. T. Halfen, J. H. Lane, N. J. Deyonker, and L. M. Ziurys

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Small mode volume plasmonic film-coupled nanostar resonators, Negar Charchi, Ying Li, Margaret Huber, Elyahb Allie Kwizera, Xiaohua Huang, Christos Argyropoulos, and Thang Hoang

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Systematic evaluation of the electronic effect of aluminum-containing ligands in iridium-Aluminum and rhodium-Aluminum bimetallic complexes, R. Malcolm Charles, Natalie S. Taylor, Angel A. Mercado, Connor E. Frost, Timothy W. Yokley, William T. Eckenhoff, Nathan D. Schley, and Nathan J. Deyonker

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Synthesis and Electronic Characterization of Iridium-Aluminum and Rhodium-Aluminum Heterobimetallic Complexes Bridged by 3-Oxypyridine and 4-Oxypyridine, R. Malcolm Charles, Hrishikesh Tupkar, Sarah D. Helland, Angel A. Mercado, William T. Eckenhoff, Nathan D. Schley, Nathan J. DeYonker, and Timothy P. Brewster

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Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD-peptidase, Qianyi Cheng and Nathan J. DeYonker

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Spectroscopic study of magnesium dinitrogen and sodium dinitrogen cation, Qianyi Cheng, Maura C. Washington, Joseph E. Burns, Ryan C. Fortenberry, and Nathan J. DeYonker

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Preface, Tomoko Fujiwara, X. Michael Liu, Yuichi Ohya, and Yongmei Wang

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Preface, Tomoko Fujiwara, X. Michael Liu, Yuichi Ohya, and Yongmei Wang

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Coarse-Grained Simulations of the Impact of Chain Length and Stiffness on the Formation and Aggregation of Polyelectrolyte Complexes, Caleb E. Gallops, Jesse D. Ziebarth, and Yongmei Wang

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A Polymer Physics Perspective on Why PEI Is an Effective Nonviral Gene Delivery Vector, Caleb Gallops, Jesse Ziebarth, and Yongmei Wang

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Kinetic Description of the Membrane-Solution Interface for Ion-Selective Electrodes, Bradley Hambly, Marcin Guzinski, Bradford Pendley, and Ernö Lindner

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Evaluation, Pitfalls and Recommendations for the “Water Layer Test” for Solid Contact Ion-selective Electrodes, Bradley Hambly, Marcin Guzinski, Bradford Pendley, and Ernő Lindner

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Deposition of EDOT-Decorated Hollow Nanocapsules into PEDOT Films for Optical and Electrochemical Sensing, Bradley Hambly, Marcin Guzinski, Felio Perez, Bradford Pendley, and Ernö Lindner

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Structure, photodynamic reaction and DNA photocleavage properties of a nitrosyl iron-sulfur cluster (Me4N)2[Fe2S2(NO)4]: A DFT calculation and experimental study, Qi Jing, Lifang Liu, Yu Zhang, Leilei Xie, Luna Song, Wenming Wang, Yanhong Liu, and Xuan Zhao

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Plasmon-assisted random lasing from a single-mode fiber tip, Dipendra S. Khatri, Ying Li, Jiyang Chen, Anna Elizabeth Stocks, Elyahb Allie Kwizera, Xiaohua Huang, Christos Argyropoulos, and Thang Hoang

Near real time enrichment verification with gas phase UF6 alpha spectroscopy, Cari Launiere, Anil Mane, Kristin Knight, Katherine Charbonnet, Joseph Savina, Jeffrey Elam, Candido Pereira, and William Alexander

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Plasticized PVC membrane modified electrodes: Voltammetry of highly hydrophobic compounds, Ernő Lindner, Marcin Guzinski, Bradford Pendley, and Edward Chaum

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Optical Control of Lysophosphatidic Acid Signaling, Johannes Morstein, Mélanie A. Dacheux, Derek D. Norman, Andrej Shemet, Prashant C. Donthamsetti, Mevlut Citir, James A. Frank, and Carsten Schultz

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Modified electrospun chitosan membranes for controlled release of simvastatin, Vishnu Priya Murali, Tomoko Fujiwara, Caleb Gallop, Yongmei Wang, Jack A. Wilson, Matthew Thomas Atwill, Mallesh Kurakula, and Joel D. Bumgardner

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Near-Edge X-ray Absorption Fine Structure Spectroscopy of Heteroatomic Core-Hole States as a Probe for Nearly Indistinguishable Chemical Environments, Daniel R. Nascimento, Yu Zhang, Uwe Bergmann, and Niranjan Govind

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Erratum: Cr(vi) removal by magnetic carbon nanocomposites derived from cellulose at different carbonization temperatures (Journal of Materials Chemistry A (2015) 3 (9817-9825) DOI: 10.1039/C5TA01227A), Bin Qiu, Yiran Wang, Dezhi Sun, Qiang Wang, Xin Zhang, Brandon L. Weeks, Ryan O'Connor, and Xiaohua Huang

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Syntheses, spectra, photoinduced nitric oxide release and interactions with biomacromolecules of three nitrosylruthenium complexes, Luna Song, Leilei Xie, Liqun Xu, Qi Jing, Chenyang Liu, Xiaoli Xi, Wenming Wang, and Yi Zhao

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Benchmarking GPCR homology model template selection in combination with de novo loop generation, Gregory L. Szwabowski, Paige N. Castleman, Chandler K. Sears, Lee H. Wink, Judith A. Cole, Daniel L. Baker, and Abby L. Parrill

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Evidence for Non-Innocence of a β-Diketonate Ligand, Morten Gotthold Vinum, Laura Voigt, Colby Bell, Dmytro Mihrin, René Wugt Larsen, Kensha Marie Clark, and Kasper S. Pedersen

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Ligand field-actuated redox-activity of acetylacetonate, Morten Gotthold Vinum, Laura Voigt, Steen H. Hansen, Colby Bell, Kensha Marie Clark, René Wugt Larsen, and Kasper S. Pedersen

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Enhanced Hydrogen Evolution in Neutral Water Catalyzed by a Cobalt Complex with a Softer Polypyridyl Ligand, Ping Wang, Guangchao Liang, Noah Smith, Kyra Hill, Bruno Donnadieu, Charles Edwin Webster, and Xuan Zhao

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Structure-Functional Analysis of Hydrogen Production Catalyzed by Molecular Cobalt Complexes with Pentadentate Ligands in Aqueous Solutions, Ping Wang, Guangchao Liang, Charles Edwin Webster, and Xuan Zhao

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The Chronus Quantum software package, David B. Williams-Young, Alessio Petrone, Shichao Sun, Torin F. Stetina, Patrick Lestrange, Chad E. Hoyer, Daniel R. Nascimento, and Lauren Koulias

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Immunomagnetic Capture and Multiplexed Surface Marker Detection of Circulating Tumor Cells with Magnetic Multicolor Surface-Enhanced Raman Scattering Nanotags, Raymond Edward Wilson, Ryan O'Connor, Caleb Edward Gallops, Elyahb Allie Kwizera, Babak Noroozi, Bashir I. Morshed, Yongmei Wang, and Xiaohua Huang

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Reinvestigating catalytic alcohol dehydrogenation with an iridium dihydroxybipyridine catalyst, Wenzhi Yao, Alexa R. DeRegnaucourt, Emily D. Shrewsbury, Kylie H. Loadholt, Weerachai Silprakob, Fengrui Qu, Timothy P. Brewster, and Elizabeth T. Papish

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Rhodium and iridium NNO-Scorpionate complexes: synthesis, structure, and reactivity with aluminum alkyls, Timothy W. Yokley, Nathan D. Schley, and Timothy P. Brewster

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CO2 Capture by 2-(Methylamino)pyridine Ligated Aluminum Alkyl Complexes, Timothy W. Yokley, Hrishikesh Tupkar, Nathan D. Schley, Nathan J. DeYonker, and Timothy P. Brewster

Submissions from 2019

2-heptylcyclopropane-1-carboxylic acid loaded acylated chitosan membranes inhibit bacterial biofilms, R. Awais, Z. Harrison, B. Raji, V. Murali, J. Bumgardner, D. Baker, and J. A. Jennings

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Near-field and far-field optical properties of magnetic plasmonic core-shell nanoparticles with non-spherical shapes: A discrete dipole approximation study, Shweta Bhardwaj, Jim Barr, Elise Chaffin, Xiaohua Huang, and Yongmei Wang

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Characterization of trimethyl chitosan/polyethylene glycol derivatized chitosan blend as an injectable and degradable antimicrobial delivery system, Logan R. Boles, Joel D. Bumgardner, Tomoko Fujiwara, Warren O. Haggard, Fernanda D. Guerra, and Jessica A. Jennings

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GPCR homology model template selection benchmarking: Global versus local similarity measures, Paige N. Castleman, Chandler K. Sears, Judith A. Cole, Daniel L. Baker, and Abby L. Parrill

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Hydrogen Activation and Hydrogenolysis Facilitated by Late-Transition-Metal-Aluminum Heterobimetallic Complexes, R. Malcolm Charles, Timothy W. Yokley, Nathan D. Schley, Nathan J. Deyonker, and Timothy P. Brewster

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Theoretical study of the low-lying electronic states of iron hydride cation, Qianyi Cheng and Nathan J. Deyonker

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Adhesion of electrosprayed chitosan coatings using silane surface chemistry, Ewe Jiun Chng, Andrew Blass Watson, Vikram Suresh, Tomoko Fujiwara, Joel D. Bumgardner, and Ranganathan Gopalakrishnan

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On the formation of phosphorous polycyclic aromatics hydrocarbons (PAPHs) in astrophysical environments, Marco Fioroni, Robert E. Savage, and Nathan J. Deyonker

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Effect of the Protonation Level and Ionic Strength on the Structure of Linear Polyethyleneimine, Caleb E. Gallops, Chang Yu, Jesse D. Ziebarth, and Yongmei Wang

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Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster, Lauren N. Koulias, David B. Williams-Young, Daniel R. Nascimento, A. Eugene Deprince, and Xiaosong Li

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Reference Electrodes with Ionic Liquid Salt Bridge: When Will These Innovative Novel Reference Electrodes Gain Broad Acceptance?, Erno Lindner, Marcin Guzinski, Taskia A. Khan, and Bradford D. Pendley

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Characterization and optimization of PLA stereocomplexed hydrogels for local gene delivery systems, Kwei Yu Liu, Daniel G. Abebe, Elizabeth Rachel Wiley, and Tomoko Fujiwara

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Synthesis and characterization of rhodium-aluminum heterobimetallic complexes tethered by a 1,3-bis(diphenylphosphino)-2-propanoxy group, Zhongjing Li, Timothy W. Yokley, Sheila L. Tran, Jie Zong, Nathan D. Schley, and Timothy P. Brewster

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Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity, Anne Marie March, Gilles Doumy, Amity Andersen, Andre Al Haddad, Yoshiaki Kumagai, Ming Feng Tu, Joohee Bang, and Christoph Bostedt

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Magnetic Stimulus Responsive DDS Based on Chitosan Microbeads Embedded with Magnetic Nanoparticles, A. Mohapatra, M. A. Harris, D. A. Levine, M. Ghimire, B. I. Morshed, J. A. Jennings, J. Bumgardner, and W. O. Haggard

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Optical control of sphingosine-1-phosphate formation and function, Johannes Morstein, Rose Z. Hill, Alexander J.E. Novak, Suihan Feng, Derek D. Norman, Prashant C. Donthamsetti, James A. Frank, and Takeshi Harayama

Electrospun chitosan guided bone regeneration membranes for delivery of simvastatin to stimulate osteogenesis, Vishnu Priya Murali, Fernanda D. Guerra, Tomoko Fujiwara, and Joel D. Bumgardner

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A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy, Daniel R. Nascimento and A. Eugene Deprince

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Quantifying Inter-Residue Contacts through Interaction Energies, Thomas J. Summers, Baty P. Daniel, Qianyi Cheng, and Nathan J. Deyonker

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Photodynamics of [FeFe]-Hydrogenase Model Compounds with Bidentate Heterocyclic Ligands, Wyatt Thornley, Sarah A. Wirick, Maximilian Riedel-Topper, Nathan J. Deyonker, Thomas E. Bitterwolf, Christopher J. Stromberg, and Edwin J. Heilweil

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Catalytic H 2 Evolution by a Mononuclear Cobalt Complex with a Macrocyclic Pentadentate Ligand, Ping Wang, Guangchao Liang, Chanteal Laquita Boyd, Charles Edwin Webster, and Xuan Zhao

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Molecular structure of thermostable and zinc-ion-binding γ-class carbonic anhydrases, Wenming Wang, Yao Zhang, Lele Wang, Qi Jing, Xiaolu Wang, Xiaoli Xi, Xuan Zhao, and Hongfei Wang

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Design, synthesis, and preliminary bioactivity evaluation of 2,7-substituted carbazole derivatives as potent autotaxin inhibitors and antitumor agents, Wenming Wang, Fengmei Zhao, Yarui Zhao, Weiwei Pan, Pengcheng Cao, Lintao Wu, Zhijun Wang, and Xuan Zhao

Improvement of surface adhesion of electrosprayed chitosan coatings to titanium substrates, A. Blass Watson, Ranga Gopalakrishnan, Tomoko Fujiwara, and Joel D. Bumgardner

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A quantitative study of vapor diffusions for crystallizations: Rates and solvent parameter changes, Michael J. Wen, Matthew T. Jackson, and Charles M. Garner

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Sodium atom beam collisions with the liquid glycerol surface: Mass effects of deuteration, Justin P. Wiens and William A. Alexander

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A benchmark study of loop modeling methods applied to G protein-coupled receptors, Lee H. Wink, Daniel L. Baker, Judith A. Cole, and Abby L. Parrill

Submissions from 2018

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Particle Beam Scattering From the Vacuum-Liquid Interface, William A. Alexander