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Journal of Computational Chemistry|June 1, 2022
Composition-selective full inclusion host-guest interaction of azobenzene-containing photoresponsive nanoring with fullerene C60Kun Yuan, Mengyang Li, Yaoxiao Zhao, et al.Journal of Computational Chemistry|February 4, 2018
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworksLouis Vanduyfhuys, Steven Vandenbrande, Jelle Wieme, et al.Journal of Computational Chemistry|January 10, 2018
Yoink: An interaction-based partitioning APIMin Zheng, Mark P WallerJournal of Computational Chemistry|January 10, 2018
Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computationsŁukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielińska-PisklakJournal of Computational Chemistry|December 6, 2018
Improving the Accuracy of Protein-Ligand Binding Mode Prediction Using a Molecular Dynamics-Based Pocket Generation ApproachMitsugu Araki, Hiroaki Iwata, Biao Ma, et al.Journal of Computational Chemistry|December 7, 2018
Electronic and nuclear flux analysis on nonadiabatic electron transfer reaction: A view from single-configuration adiabatic born-huang representationRei Matsuzaki, Kazuo TakatsukaJournal of Computational Chemistry|December 15, 2018
Computational investigation into the fluorescence of luciferin analoguesThom Vreven, Stephen C MillerJournal of Computational Chemistry|December 15, 2018
Singlet/triplet exciton dissociation and charge recombination in donor-acceptor ThQs-C60 /PDIxCN2 complexesZhiYe Zhu, Yi Zhao, WanZhen LiangJournal of Computational Chemistry|December 15, 2018
Using density based indexes to characterize excited states evolutionFederica Maschietto, Juan Sanz García, Marco Campetella, et al.Journal of Computational Chemistry|December 15, 2018
Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car-parrinello and path integral molecular dynamicsPiotr Durlak, Zdzisław LatajkaPageof 598