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The Journal of Chemical Physics
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July 15, 2024
PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics
John P Pederson, Jesse G McDaniel
The Journal of Chemical Physics
|
May 7, 2022
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding
John P Pederson, Jesse G McDaniel
The Journal of Organic Chemistry
|
December 3, 2024
Catalytic Role of Methanol in Anodic Coupling Reactions Involving Alcohol Trapping of Cation Radicals
Shahriar N Khan, John H Hymel, John P Pederson, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
October 8, 2025
Computational Electrosynthesis: A Perspective on Mechanistic Questions, Methodological Approaches, and Elucidating the Role of the Electrical Double Layer
John H Hymel, Chloe A Renfro, Shahriar N Khan, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 4) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
July 15, 2024
PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics
John P Pederson, Jesse G McDaniel
The Journal of Chemical Physics
|
May 7, 2022
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding
John P Pederson, Jesse G McDaniel
The Journal of Organic Chemistry
|
December 3, 2024
Catalytic Role of Methanol in Anodic Coupling Reactions Involving Alcohol Trapping of Cation Radicals
Shahriar N Khan, John H Hymel, John P Pederson, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
October 8, 2025
Computational Electrosynthesis: A Perspective on Mechanistic Questions, Methodological Approaches, and Elucidating the Role of the Electrical Double Layer
John H Hymel, Chloe A Renfro, Shahriar N Khan, et al.
Page
of 1