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Journal of Computational Chemistry|June 11, 2015
Nucleus-independent chemical shift analysis of the electronic states of the (CO)4, (CS)4, and (CSe)4 moleculesYunfei Zhou, Xiaoguang Bao, Weston Thatcher BordenJournal of Computational Chemistry|June 23, 2015
The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotubeBenjamin D Jensen, Kristopher E Wise, Gregory M OdegardJournal of Computational Chemistry|April 24, 2015
Development of minimized mixing molecular orbital method for designing organic ferromagnetsXun Zhu, Yuriko AokiJournal of Computational Chemistry|March 3, 2015
An ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methodsKeisuke Nemoto, Minori Abe, Junji Seino, et al.Journal of Computational Chemistry|March 25, 2016
Theoretical strategies toward stabilization of singlet remote N-heterocyclic carbenesBitupon Borthakur, Bernard Silvi, Rian D Dewhurst, et al.Journal of Computational Chemistry|March 3, 2017
Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition schemeJurgens Hendrik de Lange, Ignacy CukrowskiJournal of Computational Chemistry|August 20, 2016
Explicitly correlated frequency-independent second-order green's function for accurate ionization energiesYu-Ya Ohnishi, Seiichiro Ten-NoJournal of Computational Chemistry|May 31, 2017
A quantitative analysis of light-driven charge transfer processes using voronoi partitioning of time dependent DFT-derived electron densitiesJeroen A Rombouts, Andreas W Ehlers, Koop LammertsmaJournal of Computational Chemistry|June 16, 2017
Calculation of photoionization differential cross sections using complex Gauss-type orbitalsRei Matsuzaki, Satoshi YabushitaJournal of Computational Chemistry|May 11, 2017
Theoretical insights into the nature of PtSn bond: Reevaluating the bonding/back-bonding properties of trichlorostannate with comparison to the cyano ligandTamara Papp, László Kollár, Tamás KéglPageof 595