Submissions from 2018
Magnetic stimulus responsive vancomycin drug delivery system based on chitosan microbeads embedded with magnetic nanoparticles, Ankita Mohapatra, Michael A. Harris, David LeVine, Madhav Ghimire, Jessica A. Jennings, Bashir I. Morshed, Warren O. Haggard, and Joel D. Bumgardner
Inkjet Printed Parallel Plate Capacitors Using PVP Polymer Dielectric Ink on Flexible Polyimide Substrates, Ankita Mohapatra, K. Sayema Tuli, Kwei Yu Liu, Tomoko Fujiwara, W. Robert Hewitt, Frank Andrasik, and I. Bashir Morshed
Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory, Daniel R. Nascimento and A. Eugene Deprince
Designing Medical, Point of Care Sensors to Aid Health Care Providers in Diagnosing and Managing Diseases: Addressing Pertinent Issues and Some Contemporary Opportunities, Bradford D. Pendley and Erno Lindner
Precision Synthesis of Polylactide-Based Thermoresponsive Block Copolymers via Successive Living Cationic Polymerization of Vinyl Ether and Ring-Opening Polymerization of Lactide, Yukiko Seki, Arihiro Kanazawa, Shokyoku Kanaoka, Tomoko Fujiwara, and Sadahito Aoshima
Correction to: Synthesis and Crystal Structure of an Enantiomerically Pure, Internally Coordinated Alkylchloroborane. the Boron-Centered Anomeric Affect (Journal of the American Chemical Society (1985) 107 (7167-7172) DOI: 10.1021/ja00310a067 ), Christopher S. Shiner, Charles M. Garner, and R. Curtis Haltiwanger
P si 4N um P y: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development, Daniel G.A. Smith, Lori A. Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, and Tianyuan Zhang
A transition state "trapped"? QM-cluster models of engineered threonyl-tRNA synthetase, Thomas J. Summers, Qianyi Cheng, and Nathan J. Deyonker
Raman and Infrared Studies of Platinum-Based Drugs: Cisplatin, Carboplatin, Oxaliplatin, Nedaplatin, and Heptaplatin, Marjorie Torres, Sidrah Khan, Michael Duplanty, Hannah C. Lozano, Tyree J. Morris, Trang Nguyen, Yuri V. Rostovtsev, and Nathan J. Deyonker
Effect of morphology on anion conductive properties in self-assembled polystyrene-based copolymer membranes, Sayema K. Tuli, Asa L. Roy, Ramez A. Elgammal, Mengkun Tian, Thomas A. Zawodzinski, and Tomoko Fujiwara
Polystyrene-based anion exchange membranes via click chemistry: improved properties and AEM performance, Sayema K. Tuli, Asa L. Roy, Ramez A. Elgammal, Thomas A. Zawodzinski, and Tomoko Fujiwara
Electronic and Steric Tuning of Catalytic H2 Evolution by Cobalt Complexes with Pentadentate Polypyridyl-Amine Ligands, Ping Wang, Guangchao Liang, M. Ramana Reddy, Melissa Long, Kandria Driskill, Christian Lyons, Bruno Donnadieu, and John C. Bollinger
Theory and principles of interaction chromatography, Yongmei Wang
Preface, Yongmei Wang, Wei Gao, Sara Orski, and X. Michael Liu
The structures, spectroscopic properties, and photodynamic reactions of three [RuCl(QN)NO]- complexes (HQN = 8-hydroxyquinoline and its derivatives) as potential NO-donating drugs, Leilei Xie, Lifang Liu, Wenming Wang, Zhiou Ma, Liqun Xu, Xuan Zhao, and Hongfei Wang
A synthetic disaccharide derivative of diphyllin, TAARD, activates human natural killer cells to Secrete interferon-Gamma via Toll-Like receptor-mediated NF-κB and STAT3 signaling pathways, Long Yi, Luxi Chen, Xiaofeng Guo, Ting Lu, Haixia Wang, Xiaotian Ji, Jianying Zhang, and Yulin Ren
Submissions from 2017
Performance of a rigid rod statistical mechanical treatment to predict monolayer ordering: a study of chain interactions and comparison with molecular dynamics simulation, William A. Alexander
Highly Potent Non-Carboxylic Acid Autotaxin Inhibitors Reduce Melanoma Metastasis and Chemotherapeutic Resistance of Breast Cancer Stem Cells, Souvik Banerjee, Derek D. Norman, Sue Chin Lee, Abby L. Parrill, Truc Chi T. Pham, Daniel L. Baker, Gabor J. Tigyi, and Duane D. Miller
Towards a quantum chemical protocol for the prediction of rovibrational spectroscopic data for transition metal molecules: Exploration of CuCN, CuOH, and CuCCH, Qianyi Cheng, Ryan C. Fortenberry, and Nathan J. DeYonker
A Simple and Efficient Protein Structure Refinement Method, Qianyi Cheng, In Suk Joung, and Jooyoung Lee
Gas phase electronic structure of the 3d metal monoacetylides (MCCH, M = Sc. Zn), Shelby D. Dickerson and Nathan J. DeYonker
New routes to tailor-made polyesters, Kazuki Fukushima and Tomoko Fujiwara
G protein-coupled receptors: The evolution of structural insight, Samantha B. Gacasan, Daniel L. Baker, and Abby L. Parrill
Effects of sulfonated side chains used in polysulfone based PEMs for VRFB separator, Brandon P. Gindt, Zhijiang Tang, Davita L. Watkins, Daniel G. Abebe, Shizuka Seo, Sayema Tuli, Hossein Ghassemi, and Thomas A. Zawodzinski
Solid-Contact pH Sensor without CO2 Interference with a Superhydrophobic PEDOT-C14 as Solid Contact: The Ultimate "water Layer" Test, Marcin Guzinski, Jennifer M. Jarvis, Paul D'Orazio, Anahita Izadyar, Bradford D. Pendley, and Ernö Lindner
PEDOT(PSS) as Solid Contact for Ion-Selective Electrodes: The Influence of the PEDOT(PSS) Film Thickness on the Equilibration Times, Marcin Guzinski, Jennifer M. Jarvis, Felio Perez, Bradford D. Pendley, Erno Lindner, Roland De Marco, Gaston A. Crespo, and Robert G. Acres
Gold nanorods for diagnostics and photothermal therapy of cancer, Xiaohua Huang and Mostafa A. El-Sayed
Gold nanoparticle based platforms for circulating cancer marker detection, Xiaohua Huang, Ryan O’connor, and Elyahb Allie Kwizera
Synthesis and properties of magnetic-optical core-shell nanoparticles, Elyahb Allie Kwizera, Elise Chaffin, Yongmei Wang, and Xiaohua Huang
Prediction of the reduction potential in transition-metal containing complexes: How expensive? For what accuracy?, Guangchao Liang, Nathan J. DeYonker, Xuan Zhao, and Charles Edwin Webster
Chitosan microspheres cross-linked with glyoxal for the local delivery of antibiotics, Gregory S. Mcgraw, J. Amber Jennings, Tomoko Fujiwara, Elysia Masters, Warren O. Haggard, and Joel D. Bumgardner
Chitosan microbeads with MNP on printed electrodes for electric stimulus responsive drug delivery, Ankita Mohapatra, Michael A. Harris, Madhav Ghimire, Bashir I. Morshed, Jessica A. Jennings, Warren O. Haggard, Joel D. Bumgardner, and Sanjay R. Mishra
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory, Daniel R. Nascimento and A. Eugene Deprince
Medical Sensors for the Diagnosis and Management of Disease: The Physician Perspective, Bradford D. Pendley and Erno Lindner
Voltammetric determination of diffusion coefficients in polymer membranes, James B. Sheppard, Bradley Hambly, Bradford Pendley, and Erno Lindner
In vitro and in vivo evaluations of a novel post-electrospinning treatment to improve the fibrous structure of chitosan membranes for guided bone regeneration, Hengjie Su, Kwei Yu Liu, Anastasios Karydis, Daniel G. Abebe, Chaoxi Wu, Kenneth M. Anderson, Najib Ghadri, and Pradeep Adatrow
Photo-induced cytotoxicity, photo-controlled nitric oxide release and DNA/human serum albumin binding of three water-soluble nitrosylruthenium complexes, Liqun Xu, Zhiou Ma, Wenming Wang, Leilei Xie, Lifang Liu, Jiao Liu, Xuan Zhao, and Hongfei Wang
Electro- and Photocatalytic Hydrogen Production by Molecular Cobalt Complexes With Pentadentate Ligands, Xuan Zhao, Ping Wang, and Melissa Long
Structural Comparisons of PEI/DNA and PEI/siRNA Complexes Revealed with Molecular Dynamics Simulations, Jesse D. Ziebarth, Dennis R. Kennetz, Nyles J. Walker, and Yongmei Wang
Submissions from 2016
Biodegradable three-layered micelles and injectable hydrogels, Daniel G. Abebe, Rima Kandil, Teresa Kraus, Maha Elsayed, Tomoko Fujiwara, and Olivia M. Merkel
A method to monitor urinary carbon dioxide in patients with septic shock, James Atherton, King William E., Marcin Guzinski, Artur Jasinski, Bradford Pendley, and Ernő Lindner
Delocalization and Valence Tautomerism in Vanadium Tris(iminosemiquinone) Complexes, Jesper Bendix and Kensha Marie Clark
Capture and detection of circulating tumor cells with magnetic-plasmonic hybrid nanoparticles, Saheel Bhana and Xiaohua Huang
Photosensitizer-loaded gold nanorods for near infrared photodynamic and photothermal cancer therapy, Saheel Bhana, Ryan O'Connor, Jermaine Johnson, Jesse D. Ziebarth, Luke Henderson, and Xiaohua Huang
High Catalytic Efficiency Combined with High Selectivity for the Aldehyde-Water Shift Reaction using (para-cymene)Ruthenium Precatalysts, Timothy P. Brewster, Jonathan M. Goldberg, Jeremy C. Tran, D. Michael Heinekey, and Karen I. Goldberg
Base-Free Iridium-Catalyzed Hydrogenation of Esters and Lactones, Timothy P. Brewster, Nomaan M. Rezayee, Zuzana Culakova, Melanie S. Sanford, and Karen I. Goldberg
Dependence of SERS enhancement on the chemical composition and structure of Ag/Au hybrid nanoparticles, Elise Chaffin, Ryan T. O'Connor, James Barr, Xiaohua Huang, and Yongmei Wang
Synthesis and Reactivity of Low-Coordinate Titanium Synthons Supported by a Reduced Redox-Active Ligand, Kensha Marie Clark
Dipole moments of: Trans - And cis -(4-methylcyclohexyl)methanol (4-MCHM): Obtaining the right conformer for the right reason, Nathan J. DeYonker, Katherine A. Charbonnet, and William A. Alexander
H2 Formation on Cosmic Grain Siliceous Surfaces Grafted with Fe+: A Silsesquioxanes-Based Computational Model, Marco Fioroni and Nathan J. DeYonker
Accuracy of two-particle N -representability conditions for describing different spin states and the singlet-triplet gap in the linear acene series, Jacob Fosso-Tande, Daniel R. Nascimento, and A. Eugene Deprince
Nanoporous polysulfone membranes via a degradable block copolymer precursor for redox flow batteries, B. P. Gindt, D. G. Abebe, Z. J. Tang, M. B. Lindsey, J. Chen, R. A. Elgammal, T. A. Zawodzinski, and T. Fujiwara
Poly(3-octylthiophene) as solid contact for ion-selective electrodes: contradictions and possibilities, Jennifer M. Jarvis, Marcin Guzinski, Bradford D. Pendley, and Ernő Lindner
Contact-assisted protein structure modeling by global optimization in CASP11, Keehyoung Joo, In Suk Joung, Qianyi Cheng, Sung Jong Lee, and Jooyoung Lee
Template based protein structure modeling by global optimization in CASP11, Keehyoung Joo, In Suk Joung, Sun Young Lee, Jong Yun Kim, Qianyi Cheng, Balachandran Manavalan, Jong Young Joung, Seungryong Heo, Juyong Lee, Mikyung Nam, In Ho Lee, Sung Jong Lee, and Jooyoung Lee
Template-free modeling by LEE and LEER in CASP11, In Suk Joung, Sun Young Lee, Qianyi Cheng, Jong Yun Kim, Keehyoung Joo, Sung Jong Lee, and Jooyoung Lee
Size- and Shape-Controlled Synthesis and Properties of Magnetic-Plasmonic Core-Shell Nanoparticles, Elyahb Allie Kwizera, Elise Chaffin, Xiao Shen, Jingyi Chen, Qiang Zou, Zhiming Wu, Zheng Gai, and Saheel Bhana
Calibrating reaction enthalpies: Use of density functional theory and the correlation consistent composite approach in the design of photochromic materials, Roger G. Letterman, Nathan J. DeYonker, Theodore J. Burkey, and Charles Edwin Webster
Folate receptor targeted three-layered micelles and hydrogels for gene delivery to activated macrophages, Mariam Mohammadi, Ying Li, Daniel G. Abebe, Yuran Xie, Rima Kandil, Teresa Kraus, Nardhy Gomez-Lopez, and Tomoko Fujiwara
A Feedback Control Approach to Organic Drug Infusions Using Electrochemical Measurement, Mark H. Myers, Yaqin Li, Francine Kivlehan, Erno Lindner, and Edward Chaum
Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory, Daniel R. Nascimento and A. Eugene DePrince
Structures and spectroscopic properties of three [RuCl(2mqn)2NO] (H2mqn = 2-methyl-8-quinolinol) isomers: An experimental and density functional theoretical study, Huifen Pan, Wenming Wang, Zhiou Ma, Liqun Xu, Zhigang Zhang, Yi Zhao, Xuan Zhao, and Hongfei Wang
Reprint of: "synthetic lipids and their role in defining macromolecular assemblies", Abby L. Parrill
Preface, Abby L. Parrill and Kenny B. Lipkowitz
Reviews in Computational Chemistry, Abby L. Parrill and Kenny B. Lipkowitz
Spectroscopic and Crystallographic Evidence for the Role of a Water-Containing H-Bond Network in Oxidase Activity of an Engineered Myoglobin, Igor D. Petrik, Roman Davydov, Matthew Ross, Xuan Zhao, Brian Hoffman, and Yi Lu
Discovery and synthetic optimization of a novel scaffold for hydrophobic tunnel-targeted autotaxin inhibition, Lauren E. Ragle, Dilip J. Palanisamy, Margaux J. Joe, Rachel S. Stein, Derek D. Norman, Gabor Tigyi, Daniel L. Baker, and Abby L. Parrill
Enabling science support for better decision-making when responding to chemical spills, Jennifer L. Weidhaas, Andrea M. Dietrich, Nathan J. DeYonker, R. Ryan Dupont, William T. Foreman, Daniel Gallagher, Jennifer E.G. Gallagher, and Andrew J. Whelton
Comparison of critical adsorption points of ring polymers with linear polymers, Jesse D. Ziebarth, Abigail Anne Gardiner, Yongmei Wang, Youncheol Jeong, Junyoung Ahn, Ye Jin, and Taihyun Chang
Interactions of complex polymers with nanoporous substrate, Jesse D. Ziebarth and Yongmei Wang
Submissions from 2015
Three-layered biodegradable micelles prepared by two-step self-assembly of PLA-PEI-PLA and PLA-PEG-PLA triblock copolymers as efficient gene delivery system, Daniel G. Abebe, Rima Kandil, Teresa Kraus, Maha Elsayed, Olivia M. Merkel, and Tomoko Fujiwara
Time-resolved SANS analysis of micelle chain exchange behavior: thermal crosslink driven by stereocomplexation of PLA-PEG-PLA micelles, Daniel G. Abebe, Kwei Yu Liu, Sanjay R. Mishra, Alex H.F. Wu, Robert N. Lamb, and Tomoko Fujiwara
On the accuracy of analytical potentials: Comment on Accurate ab initio calculation of the Ar-CF 4 intermolecular potential energy surface, William A. Alexander
Near-infrared-absorbing gold nanopopcorns with iron oxide cluster core for magnetically amplified photothermal and photodynamic cancer therapy, Saheel Bhana, Gan Lin, Lijia Wang, Hunter Starring, Sanjay R. Mishra, Gang Liu, and Xiaohua Huang
Nanotechnology for enrichment and detection of circulating tumor cells, Saheel Bhana, Yongmei Wang, and Xiaohua Huang
A device for fully automated on-site process monitoring and control of trihalomethane concentrations in drinking water, Aaron W. Brown, Paul S. Simone, J. C. York, and Gary L. Emmert
Linkage Isomerization via Geminate Cage or Bimolecular Mechanisms: Time-Resolved Investigations of an Organometallic Photochrome, Kristy M. Dewitt, Tung T. To, Edwin J. Heilweil, and Theodore J. Burkey
Correction to "What a difference a decade has not made: The murky electronic structure of iron monocyanide (FeCN) and iron monoisocyanide (FeNC)", Nathan J. DeYonker
What a difference a decade has not made: The murky electronic structure of iron monocyanide (FeCN) and iron monoisocyanide (FeNC), Nathan J. DeYonker
A Theoretical Study of Phosphoryl Transfers of Tyrosyl-DNA Phosphodiesterase i (Tdp1) and the Possibility of a "dead-End" Phosphohistidine Intermediate, Nathan J. DeYonker and Charles Edwin Webster
The trans-cis isomerization of Ni(η2-TEMPO)2: Interconnections and conformational complexity, Nathan J. DeYonker and Charles Edwin Webster
Partitioning, aqueous solubility, and dipole moment data for cis- and trans-(4-methylcyclohexyl)methanol, principal contaminants of the West Virginia chemical spill, Andrea M. Dietrich, Ashly Thomas, Yang Zhao, Elizabeth Smiley, Narasimhamurthy Shanaiah, Megan Ahart, Katherine A. Charbonnet, and Nathan J. Deyonker
Electronic effects in 1,3-diaryl-1,3-diketone reduction potentials correlate with σ, Stephen L. Gipson, Charles M. Garner, and Basu D. Panthi
Equilibration Time of Solid Contact Ion-Selective Electrodes, Marcin Guzinski, Jennifer M. Jarvis, Bradford D. Pendley, and Erno Lindner
Propofol detection and quantification in human blood: the promise of feedback controlled, closed-loop anesthesia, Francine Kivlehan, Edward Chaum, and Ernő Lindner
Unique cation binding capability of cyclic oligo(l-lactic acid) (l-COLA), Chizuru Kogame, Toshiyuki Kida, Tomoko Fujiwara, and Mitsuru Akashi
Mechanistic studies of hydrogen evolution in aqueous solution catalyzed by a tertpyridine-amine cobalt complex, Anna Lewandowska-Andralojc, Teera Baine, Xuan Zhao, James T. Muckerman, Etsuko Fujita, and Dmitry E. Polyansky
Small-Volume pH Sensing with a Capillary Optode Utilizing Dye-Loaded Porous Nanocapsules in a Hydrogel Matrix, Alex Q. Maclin, Mariya D. Kim, Sergey A. Dergunov, Eugene Pinkhassik, and Erno Lindner
Integration of a nanostructured dielectrophoretic device and a surface-enhanced Raman probe for highly sensitive rapid bacteria detection, Foram Ranjeet Madiyar, Saheel Bhana, Luxi Z. Swisher, Christopher T. Culbertson, Xiaohua Huang, and Jun Li
Erratum: Multi-generational pharmacophore modeling for ligands to the cholane steroid-recognition site in the β1 modulatory subunit of the BKCa channel (J. Mol. Graph. Model. (2014) 54 (174-183) DOI: 10.1016/j.jmgm.2014.10.008), Jacob E. McMillan, Anna N. Bukiya, Camisha L. Terrell, Shivaputra A. Patil, Duane D. Miller, Alex M. Dopico, and Abby L. Parrill
Nano-structured micelle particles of polylactide-poly(oxyethylene) block copolymers with different block sequences: Specific influence of stereocomplex formation of the polylactide blocks, Maho Nakajima, Hajime Nakajima, Tomoko Fujiwara, Yoshiharu Kimura, and Sono Sasaki
Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory, Daniel R. Nascimento and A. Eugene Deprince
Novel naturally crosslinked electrospun nanofibrous chitosan mats for guided bone regeneration membranes: Material characterization and cytocompatibility, Peter A. Norowski, Tomoko Fujiwara, William C. Clem, Pradeep C. Adatrow, Eugene C. Eckstein, Warren O. Haggard, and Joel D. Bumgardner
Thermodynamic data of known volatile organic compounds (VOCs) in Rosmarinus officinalis: Implications for forest fire modeling, Antoine Osmont, Khaled Chetehouna, Nabiha Chaumeix, Nathan J. DeYonker, and Laurent Catoire
Synthetic lipids and their role in defining macromolecular assemblies, Abby L. Parrill
Preface, Abby L. Parrill and Kenny B. Lipkowitz
Reviews in Computational Chemistry, Abby L. Parrill and Kenny B. Lipkowitz
Dielectric properties and magnetoresistance behavior of polyaniline coated carbon fabrics, Bin Qiu, Jiang Guo, Yiran Wang, Xin Wei, Qiang Wang, Dezhi Sun, Mojammel A. Khan, and David P. Young
Cr(vi) removal by magnetic carbon nanocomposites derived from cellulose at different carbonization temperatures, Bin Qiu, Yiran Wang, Dezhi Sun, Qiang Wang, Xin Zhang, Brandon L. Weeks, Ryan O'Connor, and Xiaohua Huang
A novel substrate for testosterone: Biodegradable and biocompatible oil gel, Kazuya Takemura, Hiroharu Ajiro, Tomoko Fujiwara, and Mitsuru Akashi
