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Arteum D Bochevarov

Showing results (1-10 of 10) with videos related to

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The Journal of Chemical Physics|August 12, 2004
A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressionsArteum D Bochevarov, C David Sherrill
The Journal of Chemical Physics|July 13, 2005
Hybrid correlation models based on active-space partitioning: correcting second-order Moller-Plesset perturbation theory for bond-breaking reactionsArteum D Bochevarov, C David Sherrill
The Journal of Chemical Physics|January 22, 2008
The densities produced by the density functional theory: comparison to full configuration interactionArteum D Bochevarov, Richard A Friesner
The Journal of Chemical Physics|September 1, 2006
Hybrid correlation models based on active-space partitioning: seeking accurate O(N5) ab initio methods for bond breakingArteum D Bochevarov, Berhane Temelso, C David Sherrill
The Journal of Chemical Physics|December 10, 2008
Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactionsDahlia A Goldfeld, Arteum D Bochevarov, Richard A Friesner
Journal of Chemical Theory and Computation|November 8, 2011
Parameterization of a B3LYP specific correction for non-covalent interactions and basis set superposition error on a gigantic dataset of CCSD(T) quality non-covalent interaction energiesSeverin T Schneebeli, Arteum D Bochevarov, Richard A Friesner
Journal of Chemical Theory and Computation|January 25, 2011
The prediction of Fe Mössbauer parameters by the density functional theory: a benchmark studyArteum D Bochevarov, Richard A Friesner, Stephen J Lippard
Journal of Chemical Theory and Computation|February 3, 2011
Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOCMichelle Lynn Hall, Jing Zhang, Arteum D Bochevarov, et al.
Journal of Chemical Theory and Computation|February 18, 2010
Localized orbital corrections for the calculation of barrier heights in density functional theoryMichelle Lynn Hall, Dahlia A Goldfeld, Arteum D Bochevarov, et al.
Journal of the American Chemical Society|April 27, 2011
Insights into the different dioxygen activation pathways of methane and toluene monooxygenase hydroxylasesArteum D Bochevarov, Jianing Li, Woon Ju Song, et al.
Pageof 1

Showing results (1-10 of 10) with videos related to

Sort By:
Pageof 1
The Journal of Chemical Physics|August 12, 2004
A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressionsArteum D Bochevarov, C David Sherrill
The Journal of Chemical Physics|July 13, 2005
Hybrid correlation models based on active-space partitioning: correcting second-order Moller-Plesset perturbation theory for bond-breaking reactionsArteum D Bochevarov, C David Sherrill
The Journal of Chemical Physics|January 22, 2008
The densities produced by the density functional theory: comparison to full configuration interactionArteum D Bochevarov, Richard A Friesner
The Journal of Chemical Physics|September 1, 2006
Hybrid correlation models based on active-space partitioning: seeking accurate O(N5) ab initio methods for bond breakingArteum D Bochevarov, Berhane Temelso, C David Sherrill
The Journal of Chemical Physics|December 10, 2008
Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactionsDahlia A Goldfeld, Arteum D Bochevarov, Richard A Friesner
Journal of Chemical Theory and Computation|November 8, 2011
Parameterization of a B3LYP specific correction for non-covalent interactions and basis set superposition error on a gigantic dataset of CCSD(T) quality non-covalent interaction energiesSeverin T Schneebeli, Arteum D Bochevarov, Richard A Friesner
Journal of Chemical Theory and Computation|January 25, 2011
The prediction of Fe Mössbauer parameters by the density functional theory: a benchmark studyArteum D Bochevarov, Richard A Friesner, Stephen J Lippard
Journal of Chemical Theory and Computation|February 3, 2011
Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOCMichelle Lynn Hall, Jing Zhang, Arteum D Bochevarov, et al.
Journal of Chemical Theory and Computation|February 18, 2010
Localized orbital corrections for the calculation of barrier heights in density functional theoryMichelle Lynn Hall, Dahlia A Goldfeld, Arteum D Bochevarov, et al.
Journal of the American Chemical Society|April 27, 2011
Insights into the different dioxygen activation pathways of methane and toluene monooxygenase hydroxylasesArteum D Bochevarov, Jianing Li, Woon Ju Song, et al.
Pageof 1