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Journal of Computational Chemistry|June 16, 2026
An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group SystemsArtur Wodyński, Martin KauppJournal of Computational Chemistry|June 24, 2003
EVEBAT: a fast strategy for the examination of the empty space in polymer matricesDavid Curcó, David Zanuy, Carlos AlemánJournal of Computational Chemistry|April 12, 2002
An ab initio theoretical study of electronic structure and properties of 2'-deoxyguanosine in gas phase and aqueous mediaS K Mishra, P C MishraJournal of Computational Chemistry|March 23, 2002
Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfideZheng-Wang Qu, Hui Zhu, Ze-Sheng Li, et al.Journal of Computational Chemistry|September 1, 1992
Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic propertiesW A Sokalski, M Shibata, R L Ornstein, et al.Journal of Computational Chemistry|December 4, 2003
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysisCélia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends, et al.Journal of Computational Chemistry|August 20, 2003
Regional self-interaction correction of density functional theoryTakao Tsuneda, Muneaki Kamiya, Kimihiko HiraoJournal of Computational Chemistry|July 13, 2002
Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient wayJosé Pitarch-Ruiz, José Sánchez-Marín, Daniel MaynauJournal of Computational Chemistry|June 27, 2003
Theoretical studies on the molecular dependence of bond dissociation after core excitations II: CH(3)CO(CH(20)(n)CN, n = 0-3Osamu Takahashi, Masanori Joyabu, Masaki Mitani, et al.Journal of Computational Chemistry|December 14, 2004
Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrClLi Wang, Jing-Yao Liu, Ze-Sheng Li, et al.Pageof 593