Showing results (111-120 of 175) with videos related to
Sort By:
Pageof 18
The Journal of Chemical Physics|September 16, 2004
A semiempirical generalized gradient approximation exchange-correlation functionalThomas W Keal, David J TozerJournal of Chemical Theory and Computation|November 30, 2018
Simple DFT Scheme for Estimating Negative Electron AffinitiesChristopher P Vibert, David J TozerPhysical Chemistry Chemical Physics : PCCP|May 8, 2010
Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinalAustin D Dwyer, David J TozerThe Journal of Chemical Physics|February 29, 2024
Exchange-only virial relation from the adiabatic connectionAndre Laestadius, Mihály A Csirik, Markus Penz, et al.The Journal of Chemical Physics|December 3, 2008
Variational and robust density fitting of four-center two-electron integrals in local metricsSimen Reine, Erik Tellgren, Andreas Krapp, et al.The Journal of Chemical Physics|July 17, 2015
System-dependent exchange-correlation functional with exact asymptotic potential and εHOMO ≈ - IJonathan D Gledhill, David J TozerThe Journal of Physical Chemistry. A|July 13, 2006
Computation of the hardness and the problem of negative electron affinities in density functional theoryDavid J Tozer, Frank De ProftThe Journal of Chemical Physics|November 4, 2011
Dispersion, static correlation, and delocalisation errors in density functional theory: an electrostatic theorem perspectiveAustin D Dwyer, David J TozerJournal of Chemical Theory and Computation|January 3, 2022
Incorporation of the Fermi-Amaldi Term into Direct Energy Kohn-Sham CalculationsDaisy J Dillon, David J TozerThe Journal of Chemical Physics|January 6, 2006
Semiempirical hybrid functional with improved performance in an extensive chemical assessmentThomas W Keal, David J TozerPageof 18