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Journal of Chemical Theory and Computation
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May 11, 2018
Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces
Alejandro J Garza, Alexis T Bell, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
May 9, 2022
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four
Jiashu Liang, Xintian Feng, Diptarka Hait, et al.
Chemical Science
|
June 7, 2021
The rupture mechanism of rubredoxin is more complex than previously thought
Maximilian Scheurer, Andreas Dreuw, Martin Head-Gordon, et al.
Journal of Chemical Theory and Computation
|
January 2, 2024
Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core Pump-Probe States in Acetylacetone
Juan E Arias-Martinez, Hamlin Wu, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
April 6, 2016
Identification of Possible Pathways for C-C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model
Jason D Goodpaster, Alexis T Bell, Martin Head-Gordon
The Journal of Chemical Physics
|
August 3, 2018
Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states
Katherine J Oosterbaan, Alec F White, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 23, 2025
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn-Sham Theory
Haobo Ling, Hengyuan Shen, Zeyi Zhang, et al.
The Journal of Chemical Physics
|
February 10, 2015
Complex basis functions revisited: implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation
Alec F White, Martin Head-Gordon, C William McCurdy
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
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of 44
Search research articles
Search
Showing results (161-170 of 438) with videos related to
Sort By:
Page
of 44
Journal of Chemical Theory and Computation
|
May 11, 2018
Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces
Alejandro J Garza, Alexis T Bell, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
May 9, 2022
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four
Jiashu Liang, Xintian Feng, Diptarka Hait, et al.
Chemical Science
|
June 7, 2021
The rupture mechanism of rubredoxin is more complex than previously thought
Maximilian Scheurer, Andreas Dreuw, Martin Head-Gordon, et al.
Journal of Chemical Theory and Computation
|
January 2, 2024
Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core Pump-Probe States in Acetylacetone
Juan E Arias-Martinez, Hamlin Wu, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
April 6, 2016
Identification of Possible Pathways for C-C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model
Jason D Goodpaster, Alexis T Bell, Martin Head-Gordon
The Journal of Chemical Physics
|
August 3, 2018
Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states
Katherine J Oosterbaan, Alec F White, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 23, 2025
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn-Sham Theory
Haobo Ling, Hengyuan Shen, Zeyi Zhang, et al.
The Journal of Chemical Physics
|
February 10, 2015
Complex basis functions revisited: implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation
Alec F White, Martin Head-Gordon, C William McCurdy
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
Page
of 44