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Head-Gordon

Showing results (291-300 of 626) with videos related to

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Physical Chemistry Chemical Physics : PCCP|December 22, 2012
Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylenePartha P Bera, Martin Head-Gordon, Timothy J Lee
Proceedings of the National Academy of Sciences of the United States of America|November 4, 2005
Protein folding by distributed computing and the denatured state ensembleNeelan J Marianayagam, Nicolas L Fawzi, Teresa Head-Gordon
The Journal of Chemical Physics|June 6, 2008
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitalsRustam Z Khaliullin, Alexis T Bell, Martin Head-Gordon
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|May 10, 2001
Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cationsJ L Weisman, T J Lee, M Head-Gordon
The Journal of Physical Chemistry. B|August 29, 2007
Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociationRustam Z Khaliullin, Martin Head-Gordon, Alexis T Bell
Physical Chemistry Chemical Physics : PCCP|December 22, 2009
Effects of co-solvents on peptide hydration water structure and dynamicsMargaret E Johnson, Cecile Malardier-Jugroot, Teresa Head-Gordon
The Journal of Chemical Physics|May 3, 2014
A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searchesShaama Mallikarjun Sharada, Alexis T Bell, Martin Head-Gordon
The Journal of Chemical Physics|January 17, 2020
Compressed intramolecular dispersion interactionsCameron J Mackie, Jérôme F Gonthier, Martin Head-Gordon
Journal of Chemical Theory and Computation|April 25, 2019
Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet RadicalsKatherine J Oosterbaan, Alec F White, Martin Head-Gordon
The Journal of Chemical Physics|May 23, 2023
Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessmentsJiashu Liang, Xintian Feng, Xiao Liu, et al.
Pageof 63

Showing results (291-300 of 626) with videos related to

Sort By:
Pageof 63
Physical Chemistry Chemical Physics : PCCP|December 22, 2012
Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylenePartha P Bera, Martin Head-Gordon, Timothy J Lee
Proceedings of the National Academy of Sciences of the United States of America|November 4, 2005
Protein folding by distributed computing and the denatured state ensembleNeelan J Marianayagam, Nicolas L Fawzi, Teresa Head-Gordon
The Journal of Chemical Physics|June 6, 2008
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitalsRustam Z Khaliullin, Alexis T Bell, Martin Head-Gordon
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|May 10, 2001
Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cationsJ L Weisman, T J Lee, M Head-Gordon
The Journal of Physical Chemistry. B|August 29, 2007
Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociationRustam Z Khaliullin, Martin Head-Gordon, Alexis T Bell
Physical Chemistry Chemical Physics : PCCP|December 22, 2009
Effects of co-solvents on peptide hydration water structure and dynamicsMargaret E Johnson, Cecile Malardier-Jugroot, Teresa Head-Gordon
The Journal of Chemical Physics|May 3, 2014
A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searchesShaama Mallikarjun Sharada, Alexis T Bell, Martin Head-Gordon
The Journal of Chemical Physics|January 17, 2020
Compressed intramolecular dispersion interactionsCameron J Mackie, Jérôme F Gonthier, Martin Head-Gordon
Journal of Chemical Theory and Computation|April 25, 2019
Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet RadicalsKatherine J Oosterbaan, Alec F White, Martin Head-Gordon
The Journal of Chemical Physics|May 23, 2023
Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessmentsJiashu Liang, Xintian Feng, Xiao Liu, et al.
Pageof 63