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Journal of Chemical Theory and Computation|August 30, 2024
The Staggered Mesh Method: Accurate Exact Exchange Toward the Thermodynamic Limit for SolidsStephen Jon Quiton, Hamlin Wu, Xin Xing, et al.Science (New York, N.Y.)|September 10, 2005
Simulated quantum computation of molecular energiesAlán Aspuru-Guzik, Anthony D Dutoi, Peter J Love, et al.The Journal of Chemical Physics|April 12, 2013
Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicalsPaul R Horn, Eric Jon Sundstrom, Thomas A Baker, et al.The Journal of Chemical Physics|March 8, 2013
Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimerR Julian Azar, Paul Richard Horn, Eric Jon Sundstrom, et al.Journal of Computational Chemistry|March 13, 2003
Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocksChandra Saravanan, Yihan Shao, Roi Baer, et al.Journal of Chemical Theory and Computation|November 24, 2015
Automated Transition State Searches without Evaluating the HessianShaama Mallikarjun Sharada, Paul M Zimmerman, Alexis T Bell, et al.Journal of Chemical Theory and Computation|November 27, 2015
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium ClustersKristina D Closser, Qinghui Ge, Yuezhi Mao, et al.Physical Chemistry Chemical Physics : PCCP|September 19, 2014
Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated moleculesNicholas J Mayhall, Paul R Horn, Eric J Sundstrom, et al.Journal of the American Chemical Society|June 21, 2014
Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexesChristopher S Letko, Julien A Panetier, Martin Head-Gordon, et al.Proceedings of the National Academy of Sciences of the United States of America|April 20, 2007
Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexesErika A Cobar, Rustam Z Khaliullin, Robert G Bergman, et al.Pageof 45