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The Journal of Chemical Physics
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June 16, 2006
An efficient self-consistent field method for large systems of weakly interacting components
Rustam Z Khaliullin, Martin Head-Gordon, Alexis T Bell
The Journal of Physical Chemistry. B
|
July 21, 2006
A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2
Rustam Z Khaliullin, Alexis T Bell, Martin Head-Gordon
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.
Journal of Computational Chemistry
|
June 26, 2009
How hot? Systematic convergence of the replica exchange method using multiple reservoirs
Jory Z Ruscio, Nicolas L Fawzi, Teresa 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
Journal of Chemical Information and Modeling
|
October 28, 2025
Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction
Kunyang Sun, Yingze Wang, Justin Purnomo, et al.
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
Page
of 63
Search research articles
Search
Showing results (261-270 of 626) with videos related to
Sort By:
Page
of 63
The Journal of Chemical Physics
|
June 16, 2006
An efficient self-consistent field method for large systems of weakly interacting components
Rustam Z Khaliullin, Martin Head-Gordon, Alexis T Bell
The Journal of Physical Chemistry. B
|
July 21, 2006
A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2
Rustam Z Khaliullin, Alexis T Bell, Martin Head-Gordon
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.
Journal of Computational Chemistry
|
June 26, 2009
How hot? Systematic convergence of the replica exchange method using multiple reservoirs
Jory Z Ruscio, Nicolas L Fawzi, Teresa 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
Journal of Chemical Information and Modeling
|
October 28, 2025
Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction
Kunyang Sun, Yingze Wang, Justin Purnomo, et al.
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
Page
of 63