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Journal of Chemical Theory and Computation
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November 26, 2015
Characterization of the t-Butyl Radical and Its Elusive Anion
Alexander Yu Sokolov, Samyak Mittal, Andrew C Simmonett, et al.
The Journal of Chemical Physics
|
July 14, 2007
In search of definitive signatures of the elusive NCCO radical
Andrew C Simmonett, Francesco A Evangelista, Wesley D Allen, et al.
The Journal of Chemical Physics
|
November 3, 2016
An empirical extrapolation scheme for efficient treatment of induced dipoles
Andrew C Simmonett, Frank C Pickard, Jay W Ponder, et al.
The Journal of Chemical Physics
|
May 17, 2014
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
Andrew C Simmonett, Frank C Pickard, Henry F Schaefer, et al.
The Journal of Chemical Physics
|
August 17, 2012
Analytic gradients for density cumulant functional theory: the DCFT-06 model
Alexander Yu Sokolov, Jeremiah J Wilke, Andrew C Simmonett, et al.
The Journal of Chemical Physics
|
January 15, 2021
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations
Xiaoliang Pan, Kwangho Nam, Evgeny Epifanovsky, et al.
Bioorganic & Medicinal Chemistry
|
September 27, 2016
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
Frank C Pickard, Gerhard König, Andrew C Simmonett, et al.
The Journal of Physical Chemistry. A
|
July 15, 2009
Diphosphene and diphosphinylidene
Tongxiang Lu, Andrew C Simmonett, Francesco A Evangelista, et al.
The Journal of Physical Chemistry. A
|
October 27, 2009
Structures and energetics of H(6)(+) clusters
Qiang Hao, Andrew C Simmonett, Yukio Yamaguchi, et al.
Journal of Chemical Theory and Computation
|
December 1, 2015
Characterization of the BNNO Radical
Qianyi Cheng, Andrew C Simmonett, Francesco A Evangelista, et al.
Page
of 7
Search research articles
Search
Showing results (11-20 of 64) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
November 26, 2015
Characterization of the t-Butyl Radical and Its Elusive Anion
Alexander Yu Sokolov, Samyak Mittal, Andrew C Simmonett, et al.
The Journal of Chemical Physics
|
July 14, 2007
In search of definitive signatures of the elusive NCCO radical
Andrew C Simmonett, Francesco A Evangelista, Wesley D Allen, et al.
The Journal of Chemical Physics
|
November 3, 2016
An empirical extrapolation scheme for efficient treatment of induced dipoles
Andrew C Simmonett, Frank C Pickard, Jay W Ponder, et al.
The Journal of Chemical Physics
|
May 17, 2014
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
Andrew C Simmonett, Frank C Pickard, Henry F Schaefer, et al.
The Journal of Chemical Physics
|
August 17, 2012
Analytic gradients for density cumulant functional theory: the DCFT-06 model
Alexander Yu Sokolov, Jeremiah J Wilke, Andrew C Simmonett, et al.
The Journal of Chemical Physics
|
January 15, 2021
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations
Xiaoliang Pan, Kwangho Nam, Evgeny Epifanovsky, et al.
Bioorganic & Medicinal Chemistry
|
September 27, 2016
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
Frank C Pickard, Gerhard König, Andrew C Simmonett, et al.
The Journal of Physical Chemistry. A
|
July 15, 2009
Diphosphene and diphosphinylidene
Tongxiang Lu, Andrew C Simmonett, Francesco A Evangelista, et al.
The Journal of Physical Chemistry. A
|
October 27, 2009
Structures and energetics of H(6)(+) clusters
Qiang Hao, Andrew C Simmonett, Yukio Yamaguchi, et al.
Journal of Chemical Theory and Computation
|
December 1, 2015
Characterization of the BNNO Radical
Qianyi Cheng, Andrew C Simmonett, Francesco A Evangelista, et al.
Page
of 7