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Physical Chemistry Chemical Physics : PCCP|March 4, 2022
Poisoning density functional theory with benchmark sets of difficult systemsTim Gould, Stephen G DaleThe Journal of Chemical Physics|January 10, 2013
The flexible nature of exchange, correlation, and Hartree physics: resolving "delocalization" errors in a "correlation free" density functionalTim Gould, John F DobsonThe Journal of Chemical Physics|January 10, 2013
Electron affinities and ionisation potentials for atoms via "benchmark" tdDFT calculations with and without exchange kernelsTim Gould, John F DobsonThe Journal of Chemical Physics|March 27, 2012
Effect of discontinuities in Kohn-Sham-based chemical reactivity theoryMaria Hellgren, E K U GrossThe Journal of Chemical Physics|November 11, 2024
Assessing many-body methods on the potential energy surface of the (H2)2 hydrogen dimerDamian Contant, Michele Casula, Maria HellgrenPhysical Review Letters|December 18, 2020
Ensemble Density Functional Theory: Insight from the Fluctuation-Dissipation TheoremTim Gould, Gianluca Stefanucci, Stefano PittalisPhysical Chemistry Chemical Physics : PCCP|April 10, 2024
Deep Mind 21 functional does not extrapolate to transition metal chemistryHeng Zhao, Tim Gould, Stefan VuckovicThe Journal of Chemical Physics|May 10, 2018
Charge transfer excitations from exact and approximate ensemble Kohn-Sham theoryTim Gould, Leeor Kronik, Stefano PittalisThe Journal of Chemical Physics|January 30, 2026
"Ensemblization" of density functional theoryTim Gould, Leeor Kronik, Stefano PittalisJournal of Physics. Condensed Matter : an Institute of Physics Journal|October 15, 2013
Dispersion corrections in graphenic systems: a simple and effective model of bindingTim Gould, S Lebègue, John F DobsonPageof 7