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Journal of Computational Chemistry|March 8, 2007
Molecular dynamics simulation of single wall carbon nanotubes polymerization under compressionS F Braga, D S GalvãoJournal of Computational Chemistry|March 8, 2007
Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solutionM Qaiser Fatmi, Thomas S Hofer, Bernhard R Randolf, et al.Journal of Computational Chemistry|June 15, 2007
Efficient bond function basis set for pi-pi interaction energiesYun Ding, Ye Mei, John Z H Zhang, et al.Journal of Computational Chemistry|June 15, 2007
pyVib, a computer program for the analysis of infrared and Raman optical activityMohamed ZeraraJournal of Computational Chemistry|June 16, 2007
Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit couplingKun Liu, Wensheng BianJournal of Computational Chemistry|December 30, 2006
Computational alanine scanning mutagenesis--an improved methodological approachIrina S Moreira, Pedro A Fernandes, Maria J RamosJournal of Computational Chemistry|December 30, 2006
Implementation and application of helix-helix distance and crossing angle restraint potentialsJinhyuk Lee, Wonpil ImJournal of Computational Chemistry|December 30, 2006
Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)Z J Wu, M Y Wang, Z M SuJournal of Computational Chemistry|December 30, 2006
Neglect of four- and approximation of one-, two-, and three-center two-electron integrals in a symmetrically orthogonalized basisDimitri N LaikovJournal of Computational Chemistry|June 9, 2007
A study on orientation and absorption spectrum of interfacial molecules by using continuum modelJian-Yi Ma, Jing-Bo Wang, Xiang-Yuan Li, et al.Pageof 593