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Martin Head-Gordon

Showing results (121-130 of 438) with videos related to

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The Journal of Chemical Physics|March 18, 2014
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complexJonathon Witte, Jeffrey B Neaton, Martin Head-Gordon
The Journal of Chemical Physics|June 24, 2017
Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-CJonathon Witte, Jeffrey B Neaton, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP|October 25, 2007
Localized orbital theory and ammonia triboraneJoseph E Subotnik, Alex Sodt, Martin Head-Gordon
Journal of Chemical Theory and Computation|February 19, 2015
Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionalsSamuel F Manzer, Evgeny Epifanovsky, Martin Head-Gordon
The Journal of Physical Chemistry. A|July 13, 2006
Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactionsRohini C Lochan, Yousung Jung, Martin Head-Gordon
The 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-Gordon
The Journal of Physical Chemistry Letters|July 2, 2019
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular InteractionsLuke W Bertels, Joonho Lee, Martin Head-Gordon
Journal of the American Chemical Society|October 10, 2002
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobinAndreas Dreuw, Barry D Dunietz, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP|September 30, 2011
Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent testsNarbe Mardirossian, John A Parkhill, Martin Head-Gordon
Journal of Chemical Theory and Computation|January 6, 2021
Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency PredictionLuke W Bertels, Joonho Lee, Martin Head-Gordon
Pageof 44

Showing results (121-130 of 438) with videos related to

Sort By:
Pageof 44
The Journal of Chemical Physics|March 18, 2014
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complexJonathon Witte, Jeffrey B Neaton, Martin Head-Gordon
The Journal of Chemical Physics|June 24, 2017
Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-CJonathon Witte, Jeffrey B Neaton, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP|October 25, 2007
Localized orbital theory and ammonia triboraneJoseph E Subotnik, Alex Sodt, Martin Head-Gordon
Journal of Chemical Theory and Computation|February 19, 2015
Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionalsSamuel F Manzer, Evgeny Epifanovsky, Martin Head-Gordon
The Journal of Physical Chemistry. A|July 13, 2006
Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactionsRohini C Lochan, Yousung Jung, Martin Head-Gordon
The 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-Gordon
The Journal of Physical Chemistry Letters|July 2, 2019
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular InteractionsLuke W Bertels, Joonho Lee, Martin Head-Gordon
Journal of the American Chemical Society|October 10, 2002
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobinAndreas Dreuw, Barry D Dunietz, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP|September 30, 2011
Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent testsNarbe Mardirossian, John A Parkhill, Martin Head-Gordon
Journal of Chemical Theory and Computation|January 6, 2021
Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency PredictionLuke W Bertels, Joonho Lee, Martin Head-Gordon
Pageof 44