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Journal of Computational Chemistry|June 26, 2019
DelPhi Suite: New Developments and Review of FunctionalitiesChuan Li, Zhe Jia, Arghya Chakravorty, et al.Journal of Computational Chemistry|September 29, 2021
Boosting the conformational sampling by combining replica exchange with solute tempering and well-sliced metadynamicsAnji Babu Kapakayala, Nisanth N NairJournal of Computational Chemistry|July 9, 2019
Effects of Electronic Structure of Adjacent Carbon on the Strength of C─F⋯H─F Organofluorine Hydrogen BondsQingqing Jia, Hai-Bei Li, Mo Luo, et al.Journal of Computational Chemistry|February 26, 2022
Deep generative models for ligand-based de novo design applied to multi-parametric optimizationQuentin Perron, Olivier Mirguet, Hamza Tajmouati, et al.Journal of Computational Chemistry|March 24, 2022
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange processYuqing Xiong, Juan Zeng, Fei Xia, et al.Journal of Computational Chemistry|October 10, 2018
A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approachTatsuya Iioka, Satoshi Takahashi, Yuichiro Yoshida, et al.Journal of Computational Chemistry|October 10, 2018
New aspects of quantum electrodynamics on electronic structure and dynamicsAkitomo TachibanaJournal of Computational Chemistry|May 31, 2019
Donor→acceptor coordination interactions in 1,3-bis(NHC)triazenyl Cations: An electronic structure analysisTejender Singh, Prasad V BharatamJournal of Computational Chemistry|October 12, 2018
Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formationSebastian Schwalbe, Torsten Hahn, Simon Liebing, et al.Journal of Computational Chemistry|January 19, 2010
Reaction mechanism of methanol decomposition on Pt-based model catalysts: a theoretical studyCui-Yu Niu, Jiao Jiao, Bin Xing, et al.Pageof 593