Submissions from 2016
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
Multiwalled carbon nanotubes composited with palladium nanocatalysts for highly efficient ethanol oxidation, Yiran Wang, Qingliang He, Keqiang Ding, Huige Wei, Jiang Guo, Qiang Wang, Ryan O'Connor, and Xiaohua Huang
Carboxyl Multiwalled Carbon-Nanotube-Stabilized Palladium Nanocatalysts toward Improved Methanol Oxidation Reaction, Yiran Wang, Qingliang He, Jiang Guo, Huige Wei, Keqiang Ding, Hongfei Lin, Saheel Bhana, and Xiaohua Huang
Using automated on-site monitoring to calibrate empirical models of trihalomethanes concentrations in drinking water, Thomas E. Watts, Robyn A. Snow, Aaron W. Brown, J. C. York, Greg Fantom, Paul S. Simone, and Gary L. Emmert
Electropolymerized Polypyrrole Nanocoatings on Carbon Paper for Electrochemical Energy Storage, Huige Wei, Yiran Wang, Jiang Guo, Xingru Yan, Ryan O'Connor, Xin Zhang, Nancy Z. Shen, and Brandon L. Weeks
A Monte Carlo study on LCCC characterization of graft copolymers at the critical condition of side chains, Yutian Zhu, Jesse Ziebarth, Chao Fu, and Yongmei Wang
Submissions from 2014
Surface control of hydrophilicity and degradability with block copolymers composed of lactide and cyclic carbonate bearing methoxyethoxyl groups, Hiroharu Ajiro, Yoshikazu Takahashi, Mitsuru Akashi, and Tomoko Fujiwara
Inkjet printing of layer-by-layer assembled poly(lactide) stereocomplex with encapsulated proteins, Takami Akagi, Tomoko Fujiwara, and Mitsuru Akashi
Capture and detection of cancer cells in whole blood with magnetic-optical nanoovals, Saheel Bhana, Elise Chaffin, Yongmei Wang, Sanjay R. Mishra, and Xiaohua Huang
Iridium, rhodium, and ruthenium catalysts for the "aldehyde-water shift" reaction, Timothy P. Brewster, William C. Ou, Jeremy C. Tran, Karen I. Goldberg, Susan K. Hanson, Thomas R. Cundari, and D. Michael Heinekey
Activation of calcium- and voltage-gated potassium channels of large conductance by leukotriene B4, Anna N. Bukiya, Jacob McMillan, Jianxi Liu, Bangalore Shivakumar, Abby L. Parrill, and Alex M. Dopico
Catalyst activation by loss of cyclopentadienyl ligands in hydrogen transfer catalysis with Cp*IrIII complexes, Jesús Campos, Ulrich Hintermair, Timothy P. Brewster, Michael K. Takase, and Robert H. Crabtree
Impact of core dielectric properties on the localized surface plasmonic spectra of gold-coated magnetic core-shell nanoparticles, Elise Anne Chaffin, Saheel Bhana, Ryan Timothy O'Connor, Xiaohua Huang, and Yongmei Wang
Immobilization of fibrinogen antibody on self-assembled gold monolayers for immunosensor applications, Hongsik Cho, Justin Zook, Todd Banner, Sang Hyug Park, Byoung Hyun Min, Karen A. Hasty, Eugene Pinkhassik, and Erno Lindner
The electronic structure of vanadium monochloride cation (VCl+): Tackling the complexities of transition metal species, Nathan J. DeYonker, De Wayne T. Halfen, Wesley D. Allen, and Lucy M. Ziurys
The role of core–valence electron correlation in gallium halides: a comparison of composite methods, Nathan J. DeYonker and Shesha A. Shah
Photochemistry of chromium arene tricarbonyl complexes with tethered pyridinyl and propenyl groups: Investigations of the effect of ring size on chelate formation, structure, and linkage isomerization, Charles B. Duke, Roger G. Letterman, Jermaine O. Johnson, James W. Barr, Songnan Hu, Charles R. Ross, Charles Edwin Webster, and Theodore J. Burkey
Targeting the hydrophobic pocket of autotaxin with virtual screening of inhibitors identifies a common aromatic sulfonamide structural motif, James I. Fells, Sue Chin Lee, Derek D. Norman, Ryoko Tsukahara, Jason R. Kirby, Sandra Nelson, William Seibel, and Ruben Papoian
A fully-automated analyzer for determining haloacetic acid concentrations in drinking water, Christina M. Henson, Gary L. Emmert, and Paul S. Simone
Hydrogen-transfer catalysis with Cp*IrIII complexes: The influence of the ancillary ligands, Ulrich Hintermair, Jesús Campos, Timothy P. Brewster, Lucas M. Pratt, Nathan D. Schley, and Robert H. Crabtree
Remarkably large remote-stereocenter-induced chromatographic differences: Azulenyl 1,5-diols, Dana A. Horgen, Kevin K. Klausmeyer, Cody Carson, Harry Shen, and Charles M. Garner
Facile directed assembly of hollow polymer nanocapsules within spontaneously formed catanionic surfactant vesicles, Mariya D. Kim, Sergey A. Dergunov, Andrew G. Richter, Jeffrey Durbin, Sergey N. Shmakov, Ying Jia, Saltanat Kenbeilova, and Yerbolat Orazbekuly
Degenerate pathways for metallacycle ring inversions: A common phenomenon consistent with the principle of microscopic reversibility, Roger G. Letterman, Charles B. Duke, Tung T. To, Theodore J. Burkey, and Charles Edwin Webster
Konstantin N. Mikhelson: Ion-selective electrodes, Erno Lindner
Binding energies and interaction origins between nonclassical single-electron hydrogen, sodium and lithium bonds and neutral boron-containing radicals: A theoretical investigation, Zhifeng Li, Xiaoping Yang, Nathan J. DeYonker, Xianyan Xu, Zhen Guo, and Cunyuan Zhao
Interplay of coil-globule transition and surface adsorption of a lattice HP protein model, Meng Bo Luo, Jesse D. Ziebarth, and Yongmei Wang
Multi-generational pharmacophore modeling for ligands to the cholane steroid-recognition site in the β1 modulatory subunit of the BKCa channel, Jacob E. McMillan, Anna N. Bukiya, Camisha L. Terrell, Shivaputra A. Patil, Duane D. Miller, Alex M. Dopico, and Abby L. Parrill
Nano-ordered surface morphologies by stereocomplexation of the enantiomeric polylactide chains: Specific interactions of surface-immobilized poly(d -lactide) and poly(ethylene glycol)-poly(l -lactide) block copolymers, Maho Nakajima, Hajime Nakajima, Tomoko Fujiwara, Yoshiharu Kimura, and Sono Sasaki
A parametrized coupled-pair functional for molecular interactions: PCPF-MI, Daniel R. Nascimento and A. Eugene Deprince
Design of anticancer lysophosphatidic acid agonists and antagonists, Abby L. Parrill
Toward Feedback Controlled Anesthesia: Automated Flow Analytical System for Electrochemical Monitoring of Propofol in Serum Solutions, Felynncia Rainey, Francine Kivlehan, Edward Chaum, and Erno Lindner
Comparison of monovalent and divalent ion distributions around a DNA duplex with molecular dynamics simulation and a Poisson-Boltzmann approach, Timothy J. Robbins, Jesse D. Ziebarth, and Yongmei Wang
Oil gels with a chemically cross-linked copolymer of a trimethylene carbonate derivative and l-lactide: Preparation and stereocomplex formation within gels, Kazuya Takemura, Hiroharu Ajiro, Tomoko Fujiwara, and Mitsuru Akashi
Electronic effects on a mononuclear Co complex with a pentadentate ligand for catalytic H2 evolution, Manohar Vennampalli, Guangchao Liang, Lakshmi Katta, Charles Edwin Webster, and Xuan Zhao
Water Oxidation by Mononuclear Ruthenium Complex with a Pentadentate Isoquinoline-Bipyridyl Ligand, Manohar Vennampalli, Guangchao Liang, Charles Edwin Webster, and Xuan Zhao
Magnetic graphene oxide nanocomposites: Nanoparticles growth mechanism and property analysis, Yiran Wang, Qingliang He, Honglin Qu, Xi Zhang, Jiang Guo, Jiahua Zhu, Guanglin Zhao, and Henry A. Colorado
Collisions of sodium atoms with liquid glycerol: Insights into solvation and ionization, Justin P. Wiens, Gilbert M. Nathanson, William A. Alexander, Timothy K. Minton, Sankaran Lakshmi, and George C. Schatz
Functional Fluorous Copolyoxetane Polymer Surface Modifiers, Kenneth J. Wynne, Pinar Kurt, Umit Makal, Tomoko Fujiwara, Kennard Brunson, Asima Chakravorty, Lynn Wood, and Dennis E. Ohman
Synergistic interactions between activated carbon fabrics and toxic hexavalent chromium, Cuixia Xu, Bin Qiu, Hongbo Gu, Xingru Yang, Huige Wei, Xiaohua Huang, Yiran Wang, and Dan Rutman
Reaction mechanism of oxidative desulfurization of heterocyclic organic sulfides: A computational study, Xingye Zeng, Hanlu Wang, Nathan J. DeYonker, Guidi Mo, Rujin Zhou, and Cunyuan Zhao
Submissions from 2013
Thermally stabilized poly(lactide)s stereocomplex with bio-based aromatic groups at both initiating and terminating chain ends, Hiroharu Ajiro, Yi Ju Hsiao, Hang Thi Tran, Tomoko Fujiwara, and Mitsuru Akashi
Large-scale synthesis and purification of trans-4-tert-butyl-1- phenylcyclohexanol, an organic gelation agent, Lisa Alvarez-Jordan and Charles M. Garner
Polymer concepts illustrated in the context of biopolymers, Daniel L. Baker and Abby L. Parrill
Structure and catalytic function of sphingosine kinases: Analysis by site-directed mutagenesis and enzyme kinetics, Daniel L. Baker, Truc Chi T. Pham, and Melanie A. Sparks
Hydroxamate anchors for improved photoconversion in dye-sensitized solar cells, Timothy P. Brewster, Steven J. Konezny, Stafford W. Sheehan, Lauren A. Martini, Charles A. Schmuttenmaer, Victor S. Batista, and Robert H. Crabtree
Hydrogenation of carboxylic acids catalyzed by half-sandwich complexes of iridium and rhodium, Timothy P. Brewster, Alexander J.M. Miller, D. Michael Heinekey, and Karen I. Goldberg
Cerebrovascular dilation via selective targeting of the cholane steroid-recognition site in the bk channel β1-subunit by a novel nonsteroidal agents, Anna N. Bukiya, Jacob E. McMillan, Alexander L. Fedinec, Shivaputra A. Patil, Duane D. Miller, Charles W. Leffler, Abby L. Parrill, and Alex M. Dopico
Lactic acid- and carbonate-based crosslinked polymeric micelles for drug delivery, Michael Danquah, Tomoko Fujiwara, and Ram I. Mahato
Is near-spectroscopic accuracy possible for heavy atoms and coupled cluster theory An investigation of the first ionization potentials of the atoms Ga-Kr, Nathan J. Deyonker and Kirk A. Peterson
Phosphoryl transfers of the phospholipase D superfamily: A quantum mechanical theoretical study, Nathan J. Deyonker and Charles Edwin Webster
Hits of a high-throughput screen identify the hydrophobic pocket of autotaxin/lysophospholipase D as an inhibitory surface, James I. Fells, Sue Chin Lee, Yuko Fujiwara, Derek D. Norman, Keng Gat Lim, Ryoko Tsukahara, Jianxiong Liu, and Renukadevi Patil
Synthesis of a 2-aryl-3-aroyl indole salt (OXi8007) resembling combretastatin A-4 with application as a vascular disrupting agent, Mallinath B. Hadimani, Matthew T. MacDonough, Anjan Ghatak, Tracy E. Strecker, Ramona Lopez, Madhavi Sriram, Benson L. Nguyen, and John J. Hall
Metal-ligand synergistic effects in the complex Ni(η2-TEMPO) 2: Synthesis, structures, and reactivity, Derek Isrow, Nathan J. Deyonker, Anjaneyulu Koppaka, Perry J. Pellechia, Charles Edwin Webster, and Burjor Captain
Complete basis set limits of local second-order Møller-Plesset perturbation theory, Kameron R. Jorgensen, Vinay V. Ramasesh, Sonja Hannibal, Nathan J. Deyonker, and Angela K. Wilson
HPLC characterization of hydrogenous polystyrene -block-deuterated polystyrene utilizing the isotope effect, Sanghoon Lee, Hyojoon Lee, Lam Thieu, Youncheol Jeong, Taihyun Chang, Chao Fu, Yutian Zhu, and Yongmei Wang
A tutorial on the application of ion-selective electrode potentiometry: An analytical method with unique qualities, unexplored opportunities and potential pitfalls; Tutorial, Erno Lindner and Bradford D. Pendley
A comparative study of ribosomal proteins: Linkage between amino acid distribution and ribosomal assembly, Brittany Burton Lott, Yongmei Wang, and Takuya Nakazato
Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors, Moriom R. Momota, Tamanna Ferdous, Tomoko Fujiwara, and Bashir I. Morshed
Autotaxin inhibition: Development and application of computational tools to identify site-selective lead compounds, Derek D. Norman, Ayolah Ibezim, Whitney E. Scott, Stanley White, Abby L. Parrill, and Daniel L. Baker
Preliminary investigation of crosslinked chitosan sponges for tailorable drug delivery and infection control, Ashley C. Parker, Jessica A. Jennings, Joel D. Bumgardner, Harry S. Courtney, Ernö Lindner, and Warren O. Haggard
Computational design and experimental characterization of GPCR segment models, Abby L. Parrill
Integrating the puzzle pieces: The current atomistic picture of phospholipid-G protein coupled receptor interactions, Abby L. Parrill and Gabor Tigyi
Gold nanorods carrying paclitaxel for photothermal-chemotherapy of cancer, Fei Ren, Saheel Bhana, Derek D. Norman, Jermaine Johnson, Lijing Xu, Daniel L. Baker, Abby L. Parrill, and Xiaohua Huang
Gold nanorods carrying paclitaxel for photothermal-chemotherapy of cancer, Fei Ren, Saheel Bhana, Derek D. Norman, Jermaine Johnson, Lijing Xu, Daniel L. Baker, Abby L. Parrill, and Xiaohua Huang
Effect of initial ion positions on the interactions of monovalent and divalent ions with a DNA duplex as revealed with atomistic molecular dynamics simulations, Timothy J. Robbins and Yongmei Wang
Vibrational spectra, DFT calculations, and conformations of 5'-chloro-1-isopropyl-7-azaindirubin-3'-oxime, Timothy J. Robbins, Yongmei Wang, Qi Zheng Yao, Zhao Hui Wang, Jingcai Cheng, and Ying Sing Li
Mechanistic details for cobalt catalyzed photochemical hydrogen production in aqueous solution: Efficiencies of the photochemical and non-photochemical steps, Bing Shan, Teera Baine, Xuan Anh N. Ma, Xuan Zhao, and Russell H. Schmehl
Kinetic studies of the epimerization of diastereomeric pyrylium salts, Nelson A. Van Der Velde, Holland T. Korbitz, Darrin J. Bellert, and Charles M. Garner
