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Physical Chemistry Chemical Physics : PCCP|June 4, 2019
Current-constrained one-electron reduced density-matrix theory for non-equilibrium steady-state molecular conductivityAlexandra E Raeber, David A MazziottiPhysical Chemistry Chemical Physics : PCCP|December 24, 2011
Photoexcited tautomerization of vinyl alcohol to acetylaldehyde via a conical intersection from contracted Schrödinger theoryJames W Snyder, David A MazziottiThe Journal of Physical Chemistry. A|November 15, 2011
Conical intersection of the ground and first excited states of water: energies and reduced density matrices from the anti-Hermitian contracted Schrödinger equationJames W Snyder, David A MazziottiThe Journal of Chemical Physics|December 16, 2014
Relations between environmental noise and electronic coupling for optimal exciton transfer in one- and two-dimensional homogeneous and inhomogeneous quantum systemsCharles C Forgy, David A MazziottiThe Journal of Chemical Physics|September 3, 2017
Pair 2-electron reduced density matrix theory using localized orbitalsKade Head-Marsden, David A MazziottiThe Journal of Physical Chemistry. A|July 5, 2007
Assessing the efficacy of nonsteroidal anti-inflammatory drugs through the quantum computation of molecular ionization energiesKatherine B Shakman, David A MazziottiThe Journal of Chemical Physics|August 3, 2014
Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerizationLuke W Bertels, David A MazziottiThe Journal of Physical Chemistry. A|July 12, 2013
Cage versus prism: electronic energies of the water hexamerJonathan J Foley, David A MazziottiThe Journal of Chemical Physics|July 24, 2010
Isomerization of nitrosomethane to formaldoxime: energies, geometries, and frequencies from the parametric variational two-electron reduced-density-matrix methodA Eugene DePrince, David A MazziottiThe Journal of Chemical Physics|January 26, 2010
Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix methodA Eugene DePrince, David A MazziottiPageof 14