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Journal of Computational Chemistry|March 20, 2016
N-dimensional switch function for energy conservation in multiprocess reaction dynamicsCésar Mogo, João BrandãoJournal of Computational Chemistry|March 27, 2016
Libra: An open-Source "methodology discovery" library for quantum and classical dynamics simulationsAlexey V AkimovJournal of Computational Chemistry|March 19, 2016
Curvature-dependent adsorption of water inside and outside armchair carbon nanotubesShulai Lei, Beate Paulus, Shujuan Li, et al.Journal of Computational Chemistry|April 15, 2016
Hydrogen bonding in the hydroxysulfinyl radical-formic acid-water system: A theoretical studySimona Tušar, Antonija LesarJournal of Computational Chemistry|August 18, 2015
Continuum in the X-Z---Y weak bonds: Z= main group elementsJyothish Joy, Anex Jose, Eluvathingal D JemmisJournal of Computational Chemistry|August 18, 2015
Parametrization of macrolide antibiotics using the force field toolkitAnna Pavlova, James C GumbartJournal of Computational Chemistry|November 4, 2015
Treatment of delocalized electron transfer in periodic and embedded cluster DFT calculations: The case of Cu on ZnO (10(1)0)Matti Hellström, Daniel Spångberg, Kersti HermanssonJournal of Computational Chemistry|November 4, 2015
Revision of the GROMOS 56A6(CARBO) force field: Improving the description of ring-conformational equilibria in hexopyranose-based carbohydrates chainsWojciech Plazinski, Alice Lonardi, Philippe H HünenbergerJournal of Computational Chemistry|November 6, 2015
Hierarchical atom type definitions and extensible all-atom force fieldsZhao Jin, Chunwei Yang, Fenglei Cao, et al.Journal of Computational Chemistry|August 19, 2015
Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equationRamon Carbó-DorcaPageof 598