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Journal of Chemical Theory and Computation
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March 2, 2018
Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
Dhabih V Chulhai, Jason D Goodpaster
Journal of Chemical Theory and Computation
|
March 7, 2017
Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization
Dhabih V Chulhai, Jason D Goodpaster
The Journal of Physical Chemistry Letters
|
June 24, 2024
CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces
Clara Kirkvold, Brianna A Collins, Jason D Goodpaster
The Journal of Chemical Physics
|
May 3, 2011
Embedded density functional theory for covalently bonded and strongly interacting subsystems
Jason D Goodpaster, Taylor A Barnes, Thomas F Miller
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
ACS Chemical Biology
|
February 12, 2020
Mechanistic Studies of Bioorthogonal ATP Analogues for Assessment of Histidine Kinase Autophosphorylation
Adeline Espinasse, Xuelan Wen, Jason D Goodpaster, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
February 18, 2021
Fundamental insight into electrochemical oxidation of methane towards methanol on transition metal oxides
Aditya Prajapati, Brianna A Collins, Jason D Goodpaster, et al.
Inorganic Chemistry
|
August 5, 2021
Hydrogen Evolving Activity of Dithiolene-Based Metal-Organic Frameworks with Mixed Cobalt and Iron Centers
Keying Chen, Courtney A Downes, Jason D Goodpaster, et al.
Journal of Chemical Theory and Computation
|
February 28, 2020
Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems
Daniel S Graham, Xuelan Wen, Dhabih V Chulhai, et al.
The Journal of Chemical Physics
|
September 7, 2010
Exact nonadditive kinetic potentials for embedded density functional theory
Jason D Goodpaster, Nandini Ananth, Frederick R Manby, et al.
Page
of 3
Search research articles
Search
Showing results (1-10 of 29) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
March 2, 2018
Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
Dhabih V Chulhai, Jason D Goodpaster
Journal of Chemical Theory and Computation
|
March 7, 2017
Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization
Dhabih V Chulhai, Jason D Goodpaster
The Journal of Physical Chemistry Letters
|
June 24, 2024
CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces
Clara Kirkvold, Brianna A Collins, Jason D Goodpaster
The Journal of Chemical Physics
|
May 3, 2011
Embedded density functional theory for covalently bonded and strongly interacting subsystems
Jason D Goodpaster, Taylor A Barnes, Thomas F Miller
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
ACS Chemical Biology
|
February 12, 2020
Mechanistic Studies of Bioorthogonal ATP Analogues for Assessment of Histidine Kinase Autophosphorylation
Adeline Espinasse, Xuelan Wen, Jason D Goodpaster, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
February 18, 2021
Fundamental insight into electrochemical oxidation of methane towards methanol on transition metal oxides
Aditya Prajapati, Brianna A Collins, Jason D Goodpaster, et al.
Inorganic Chemistry
|
August 5, 2021
Hydrogen Evolving Activity of Dithiolene-Based Metal-Organic Frameworks with Mixed Cobalt and Iron Centers
Keying Chen, Courtney A Downes, Jason D Goodpaster, et al.
Journal of Chemical Theory and Computation
|
February 28, 2020
Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems
Daniel S Graham, Xuelan Wen, Dhabih V Chulhai, et al.
The Journal of Chemical Physics
|
September 7, 2010
Exact nonadditive kinetic potentials for embedded density functional theory
Jason D Goodpaster, Nandini Ananth, Frederick R Manby, et al.
Page
of 3