Showing results (2561-2570 of 5,942) with videos related to
Sort By:
Pageof 595
Journal of Computational Chemistry|May 25, 2026
Toy Models Reveal Intrinsic Biases in NICS: Insights to Verify NICS InterpretationsEmiel Vanden Berghe, Patrick Bultinck, Guillaume AckeJournal of Computational Chemistry|April 13, 2011
Alkali metal atom-aromatic ring: a novel interaction mode realizes large first hyperpolarizabilities of M@AR (M=Li, Na, and K, AR=pyrrole, indole, thiophene, and benzene)Guangtao Yu, Xu-Ri Huang, Wei Chen, et al.Journal of Computational Chemistry|June 26, 2014
A graph-based short-cut to low-energy structuresJohannes M Dieterich, Bernd HartkeJournal of Computational Chemistry|November 16, 2018
Construction of direct Z-Scheme photocatalysts for overall water splitting using two-dimensional van der waals heterojunctions of metal dichalcogenidesCen-Feng Fu, Ruiqi Zhang, Qiquan Luo, et al.Journal of Computational Chemistry|February 18, 2011
Paths to which the nudged elastic band convergesDaniel Sheppard, Graeme HenkelmanJournal of Computational Chemistry|April 12, 2002
Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: the S(0) surface of H(2)CO and the T(1) and T(2) surfaces of acetyleneMichal Dallos, Hans Lischka, Elizete Ventura Do Monte, et al.Journal of Computational Chemistry|April 12, 2002
Rb(+)/Cs(+) selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional studyJérôme Golebiowski, Véronique Lamare, Manuel F Ruiz-LópezJournal of Computational Chemistry|May 2, 2002
Isomers of C(20): an energy profileKatherine R Greene, Kyle A BeranJournal of Computational Chemistry|March 13, 2003
Vertical spectrum of the C2H2+ system. An open shell (SC)2-CAS-SDCI studyJosé Pitarch-Ruiz, José Sánchez-Marín, Daniel MaynauJournal of Computational Chemistry|July 13, 2002
Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C(3)H(7)X where X = F, Cl, and BrMustafa R Helal, Yaser A Yousef, Akef T AfanehPageof 595