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Journal of Chemical Theory and Computation
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December 20, 2021
Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index
Martí Gimferrer, Abdulrahman Aldossary, Pedro Salvador, et al.
The Journal of Chemical Physics
|
October 8, 2018
Erratum: "Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states" [J. Chem. Phys. 149, 044116 (2018)]
Katherine J Oosterbaan, Alec F White, Martin Head-Gordon
The Journal of Chemical Physics
|
February 11, 2012
Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method
Westin Kurlancheek, Rohini Lochan, Keith Lawler, et al.
The Journal of Chemical Physics
|
December 16, 2019
The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients
Christopher J Stein, John M Herbert, Martin Head-Gordon
The Journal of Chemical Physics
|
September 23, 2025
The approximate second order coupled-cluster method based on a size-consistent Brillouin-Wigner partitioning
Linus Bjarne Dittmer, Nikolay V Tkachenko, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
May 17, 2016
Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules
Yi-Pei Li, Alexis T Bell, Martin Head-Gordon
The Journal of Chemical Physics
|
February 3, 2017
Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules
Alec F White, Martin Head-Gordon, C William McCurdy
The Journal of Chemical Physics
|
May 20, 2009
The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted
Keith V Lawler, John A Parkhill, Martin Head-Gordon
The Journal of Chemical Physics
|
August 24, 2015
Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions
Alec F White, C William McCurdy, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 27, 2015
Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets
Ryan P Steele, Robert A DiStasio, Martin Head-Gordon
Page
of 44
Search research articles
Search
Showing results (171-180 of 438) with videos related to
Sort By:
Page
of 44
Journal of Chemical Theory and Computation
|
December 20, 2021
Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index
Martí Gimferrer, Abdulrahman Aldossary, Pedro Salvador, et al.
The Journal of Chemical Physics
|
October 8, 2018
Erratum: "Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states" [J. Chem. Phys. 149, 044116 (2018)]
Katherine J Oosterbaan, Alec F White, Martin Head-Gordon
The Journal of Chemical Physics
|
February 11, 2012
Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method
Westin Kurlancheek, Rohini Lochan, Keith Lawler, et al.
The Journal of Chemical Physics
|
December 16, 2019
The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients
Christopher J Stein, John M Herbert, Martin Head-Gordon
The Journal of Chemical Physics
|
September 23, 2025
The approximate second order coupled-cluster method based on a size-consistent Brillouin-Wigner partitioning
Linus Bjarne Dittmer, Nikolay V Tkachenko, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
May 17, 2016
Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules
Yi-Pei Li, Alexis T Bell, Martin Head-Gordon
The Journal of Chemical Physics
|
February 3, 2017
Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules
Alec F White, Martin Head-Gordon, C William McCurdy
The Journal of Chemical Physics
|
May 20, 2009
The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted
Keith V Lawler, John A Parkhill, Martin Head-Gordon
The Journal of Chemical Physics
|
August 24, 2015
Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions
Alec F White, C William McCurdy, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 27, 2015
Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets
Ryan P Steele, Robert A DiStasio, Martin Head-Gordon
Page
of 44