Showing results (1-10 of 21) with videos related to
Sort By:
Pageof 3
The Journal of Physical Chemistry. A|July 25, 2024
The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional TheoryWilliam E Minnette, Erik P Hoy, Andrew M SandThe Journal of Chemical Physics|September 23, 2021
A multiconfiguration pair-density functional theory-based approach to molecular junctionsAndrew M Sand, Justin T Malme, Erik P HoyThe Journal of Chemical Physics|August 17, 2015
Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structureErik P Hoy, David A MazziottiThe Journal of Chemical Physics|July 26, 2013
Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computationsErik P Hoy, Neil Shenvi, David A MazziottiThe Journal of Chemical Physics|November 17, 2017
Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctionsErik P Hoy, David A Mazziotti, Tamar SeidemanThe Journal of Physical Chemistry. A|February 20, 2013
Relative energies and geometries of the cis- and trans-HO3 radicals from the parametric 2-electron density matrix methodErik P Hoy, Christine A Schwerdtfeger, David A MazziottiPhysical Chemistry Chemical Physics : PCCP|April 23, 2015
Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicalsAlison L McManus, Erik P Hoy, David A MazziottiThe Journal of Chemical Physics|October 10, 2015
Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated π-systemsAndrew M Sand, David A MazziottiThe Journal of Chemical Physics|July 5, 2013
Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix methodAndrew M Sand, David A MazziottiPhysical Chemistry Chemical Physics : PCCP|February 7, 2024
Assessing the importance of multireference correlation in predicting reversed conductance decayTanner A Cossaboon, Samir Kazmi, Matthew Tineo, et al.Pageof 3