Showing results (171-180 of 250) with videos related to
Sort By:
Pageof 25
The Journal of Chemical Physics|July 21, 2004
Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6Kiyoshi Yagi, Kimihiko Hirao, Tetsuya Taketsugu, et al.The Journal of Physical Chemistry. A|July 9, 2010
Gas phase computational studies on the competition between nitrile and water ligands in uranyl complexesGeorge Schoendorff, Wibe A de Jong, Mark S Gordon, et al.The Journal of Physical Chemistry. A|October 31, 2008
Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster methodYingbin Ge, Mark S Gordon, Piotr Piecuch, et al.The Journal of Chemical Physics|April 5, 2011
Fully analytic energy gradient in the fragment molecular orbital methodTakeshi Nagata, Kurt Brorsen, Dmitri G Fedorov, et al.Journal of Computational Chemistry|December 21, 2005
Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivativesTimothy J Dudley, Ryan M Olson, Michael W Schmidt, et al.Journal of Chemical Theory and Computation|November 20, 2015
Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital MethodKurt R Brorsen, Federico Zahariev, Hiroya Nakata, et al.The Journal of Physical Chemistry. A|June 15, 2019
Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to RadonGeorge Schoendorff, Aaron C West, Michael W Schmidt, et al.The Journal of Physical Chemistry. A|June 10, 2010
Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential methodPooja Arora, Lyudmila V Slipchenko, Simon P Webb, et al.Journal of Computational Chemistry|March 11, 2004
A new hierarchical parallelization scheme: generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)Dmitri G Fedorov, Ryan M Olson, Kazuo Kitaura, et al.The Journal of Physical Chemistry. A|October 21, 2014
Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-azomethaneAlexander Gaenko, Albert DeFusco, Sergey A Varganov, et al.Pageof 25