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Journal of Computational Chemistry|March 9, 2018
Real-space grid representation of momentum and kinetic energy operators for electronic structure calculationsDomenico Ninno, Giovanni Cantele, Fabio TraniJournal of Computational Chemistry|February 22, 2018
Molecular dynamics coupled with a virtual system for effective conformational samplingTomonori Hayami, Kota Kasahara, Haruki Nakamura, et al.Journal of Computational Chemistry|February 22, 2018
Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indicesAshley L Shoaf, Craig A BayseJournal of Computational Chemistry|February 22, 2018
Micellar polymerization: Computer simulations by dissipative particle dynamicsRuslan Shupanov, Alexander Chertovich, Pavel KosJournal of Computational Chemistry|July 6, 2016
The application of cholesky decomposition in valence bond calculationXiping Gong, Zhenhua Chen, Wei WuJournal of Computational Chemistry|July 2, 2016
Source function and plane waves: Toward complete bader analysisChristian Tantardini, Davide Ceresoli, Enrico BenassiJournal of Computational Chemistry|June 19, 2016
A critical assessment of hidden markov model sub-optimal sampling strategies applied to the generation of peptide 3D modelsA Lamiable, P Thevenet, P TufféryJournal of Computational Chemistry|November 23, 2017
Computer program for finding all possible cycles in graphsAlexandru T Balaban, Petru Filip, Teodor-Silviu BalabanJournal of Computational Chemistry|November 23, 2017
Experimental and theoretical electron density of intermediates in palladium-phenanthroline catalyzed carbonylation of amines and reductive carbonylation of nitroarenesPiero Macchi, Fabio Ragaini, Nicola Casati, et al.Journal of Computational Chemistry|September 5, 2002
Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulationsPekka Mark, Lennart NilssonPageof 593