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Journal of Computational Chemistry|October 14, 2022
An automated method for graph-based chemical space exploration and transition state findingPablo Ramos-Sánchez, Jeremy N Harvey, José A GámezJournal of Computational Chemistry|December 10, 2014
Automatic algorithms for completeness-optimization of Gaussian basis setsSusi LehtolaJournal of Computational Chemistry|November 11, 2014
How does hybrid bridging core modification enhance the nonlinear optical properties in donor-π-acceptor configuration? A case study of dinitrophenol derivativesShabbir Muhammad, Ahmad Irfan, Mohd Shkir, et al.Journal of Computational Chemistry|November 14, 2014
Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing unitsTakeshi Yoshikawa, Hiromi NakaiJournal of Computational Chemistry|November 26, 2014
Symmetry calculation for molecules and transition statesNick M Vandewiele, Ruben Van de Vijver, Kevin M Van Geem, et al.Journal of Computational Chemistry|October 31, 2015
Re-evaluation of the bond length-bond strength rule: The stronger bond is not always the shorter bondElfi Kraka, Dani Setiawan, Dieter CremerJournal of Computational Chemistry|October 28, 2015
Protein folds recognized by an intelligent predictor based-on evolutionary and structural informationNgaam J Cheung, Xue-Ming Ding, Hong-Bin ShenJournal of Computational Chemistry|October 30, 2015
Nontotally symmetric trifurcation of an SN 2 reaction pathwayYu Harabuchi, Yuriko Ono, Satoshi Maeda, et al.Journal of Computational Chemistry|November 9, 2015
Prediction of conformationally dependent atomic multipole moments in carbohydratesSalvatore Cardamone, Paul L A PopelierJournal of Computational Chemistry|June 11, 2016
Structural interconnections and the role of heptagonal rings in endohedral trimetallic nitride template fullerenesLi-Hua Gan, Dan Lei, Patrick W FowlerPageof 593