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Journal of Computational Chemistry|February 19, 2019
Investigation of two-dimensional hf-based MXenes as the anode materials for li/na-ion batteries: A DFT studyZhifang Yang, Yanping Zheng, Wenliang Li, et al.Journal of Computational Chemistry|March 5, 2019
Stalis: A Computational Method for Template-Based Ab Initio Ligand DesignHui Sun Lee, Wonpil ImJournal of Computational Chemistry|March 29, 2019
Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)Isuru R Ariyarathna, Evangelos MiliordosJournal of Computational Chemistry|March 5, 2019
DFT analysis of the linkage isomerism in penta(ammine)ruthenium(II/III) complexes of benzotriazole: Natural bond orbital method approach and a comprehensive energy decomposition analysisTiago Leyser da Costa Gouveia, Renan Borsoi Campos, Ronny Rocha Ribeiro, et al.Journal of Computational Chemistry|March 20, 2019
Achieving band convergence by tuning the bonding ionicity in n-type Mg3 Sb2Xin Sun, Xin Li, Jiong Yang, et al.Journal of Computational Chemistry|April 2, 2019
Voronoi-based detection of pockets in proteins defined by large and small probesMartin ManakJournal of Computational Chemistry|July 23, 2019
CHARMM-GUI DEER facilitator for spin-pair distance distribution calculations and preparation of restrained-ensemble molecular dynamics simulationsYifei Qi, Jumin Lee, Xi Cheng, et al.Journal of Computational Chemistry|April 4, 2019
Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methodsJan ŘezáčJournal of Computational Chemistry|April 6, 2019
Delineating Protein-Protein Curvilinear Dissociation Pathways and Energetics with Naïve Multiple-Walker Umbrella Sampling SimulationsDhananjay C Joshi, Jung-Hsin LinJournal of Computational Chemistry|July 18, 2019
Feature vector clustering molecular pairs in computer simulationsHan-Wen Pei, Aatto LaaksonenPageof 595