Showing results (1-10 of 18) with videos related to
Sort By:
Pageof 2
The Journal of Chemical Physics|March 3, 2016
Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculationsPaul R Horn, Martin Head-GordonThe Journal of Chemical Physics|September 24, 2015
Polarization contributions to intermolecular interactions revisited with fragment electric-field response functionsPaul R Horn, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|February 9, 2017
Energy decomposition analysis in an adiabatic pictureYuezhi Mao, Paul R Horn, Martin Head-GordonThe Journal of Chemical Physics|March 24, 2016
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energiesPaul R Horn, Yuezhi Mao, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|August 6, 2016
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitalsPaul R Horn, Yuezhi Mao, Martin Head-GordonThe Journal of Chemical Physics|July 17, 2015
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithmSamuel Manzer, Paul R Horn, Narbe Mardirossian, et al.Journal of Chemical Theory and Computation|April 5, 2018
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular ComplexesYuezhi Mao, Qinghui Ge, Paul R Horn, et al.Journal of Chemical Theory and Computation|August 30, 2016
Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single BondsDaniel S Levine, Paul R Horn, Yuezhi Mao, et al.Physical Chemistry Chemical Physics : PCCP|October 12, 2012
Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysisErika A Cobar, Paul R Horn, Robert G Bergman, et al.Physical Chemistry Chemical Physics : PCCP|April 5, 2016
A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interactionAndreas W Hauser, Paul R Horn, Martin Head-Gordon, et al.Pageof 2