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Journal of Computational Chemistry|April 27, 2019
A noniterative mean-field QM/MM-type approach with a linear response approximation toward an efficient free-energy evaluationKentaro KidoJournal of Computational Chemistry|October 12, 2018
iVI-TD-DFT: An iterative vector interaction method for exterior/interior roots of TD-DFTChao Huang, Wenjian LiuJournal of Computational Chemistry|October 12, 2018
Pytim: A python package for the interfacial analysis of molecular simulationsMarcello Sega, György Hantal, Balázs Fábián, et al.Journal of Computational Chemistry|October 12, 2018
Modulating stability of functionalized fullerene cations [R-C60 ]+ with the nature of R-groupJingbai Li, Divya Tadakamalla, Andrey Yu RogachevJournal of Computational Chemistry|October 12, 2018
Thermodynamic integration network approach to ion transport through protein channels: Perspectives and limitsSehee Na, Thomas Steinbrecher, Thorsten KoslowskiJournal of Computational Chemistry|October 5, 2018
Switching the nature of catalytic centers in Pd/NHC systems by solvent effect driven non-classical R-NHC CouplingEvgeniy G Gordeev, Valentine P AnanikovJournal of Computational Chemistry|October 5, 2018
PyDEF 2.0: An Easy to Use Post-treatment Software for Publishable Charts Featuring a Graphical User InterfaceAdrien Stoliaroff, Stéphane Jobic, Camille LatoucheJournal of Computational Chemistry|October 10, 2018
Bond paths between distant atoms do not necessarily indicate dominant interactionsMirosław JabłońskiJournal of Computational Chemistry|October 10, 2018
A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clustersYukio Kawashima, Keisuke Sawada, Takahito Nakajima, et al.Journal of Computational Chemistry|October 10, 2018
Dynamics fingerprints of active conformers of epidermal growth factor receptor kinaseGerman P Barletta, Marcia Anahi Hasenahuer, Maria Silvina Fornasari, et al.Pageof 598