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Journal of Computational Chemistry|July 27, 2007
Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3Arvids Stashans, Gaston Chamba, Henry PintoJournal of Computational Chemistry|August 28, 2007
Components for integral evaluation in quantum chemistryJoseph P Kenny, Curtis L Janssen, Edward F Valeev, et al.Journal of Computational Chemistry|July 17, 2007
Conformational analysis of arginine in gas phase--a strategy for scanning the potential energy surface effectivelySebastian Schlund, Robert Müller, Carsten Grassmann, et al.Journal of Computational Chemistry|July 17, 2007
An efficient first-principle approach for electronic structures calculations of nanomaterialsBin Gao, Jun Jiang, Kai Liu, et al.Journal of Computational Chemistry|June 21, 2008
DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d statesWen Lai Huang, Qingshan ZhuJournal of Computational Chemistry|June 21, 2008
Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolasesNikolaj Otte, Marco Bocola, Walter ThielJournal of Computational Chemistry|June 21, 2008
Accurate solution of multi-region continuum biomolecule electrostatic problems using the linearized Poisson-Boltzmann equation with curved boundary elementsMichael D Altman, Jaydeep P Bardhan, Jacob K White, et al.Journal of Computational Chemistry|June 21, 2008
Nature of Stoner condition for metallic ferromagnetismDong-Kyun Seo, Sang-Hwan KimJournal of Computational Chemistry|October 27, 2006
Bond order and valence indices: a personal accountI MayerJournal of Computational Chemistry|December 5, 2006
Electronic reorganization: origin of sigma trans promotion effectDmitry V Khoroshun, Djamaladdin G Musaev, Keiji MorokumaPageof 593