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Proceedings of the National Academy of Sciences of the United States of America
|
March 7, 2025
Atomic ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
Rohan Maniar, Priyanka B Shukla, J Karl Johnson, et al.
Nanomaterials (Basel, Switzerland)
|
June 10, 2023
Calculation of Self, Corrected, and Transport Diffusivities of Isopropyl Alcohol in UiO-66
Chinmay V Mhatre, Jacob J Wardzala, Priyanka B Shukla, et al.
The Journal of Physical Chemistry. A
|
February 14, 2023
How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
Priyanka B Shukla, Prakash Mishra, Tunna Baruah, et al.
Journal of Chemical Theory and Computation
|
September 3, 2025
Reactive Active Learning: An Efficient Approach for Training Machine Learning Interatomic Potentials for Reacting Systems
Siddarth K Achar, Priyanka B Shukla, Chinmay V Mhatre, et al.
Chemsuschem
|
November 2, 2021
Identifying UiO-67 Metal-Organic Framework Defects and Binding Sites through Ammonia Adsorption
Venkata Swaroopa Datta Devulapalli, Ryan P McDonnell, Jonathan P Ruffley, et al.
The Journal of Chemical Physics
|
October 20, 2023
Use of FLOSIC for understanding anion-solvent interactions
Mark R Pederson, Kushantha P K Withanage, Zahra Hooshmand, et al.
The Journal of Physical Chemistry Letters
|
January 12, 2021
In Situ Nuclear Magnetic Resonance Investigation of Molecular Adsorption and Kinetics in Metal-Organic Framework UiO-66
Yao An, Alfred Kleinhammes, Patrick Doyle, et al.
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Search research articles
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Showing results (1-10 of 7) with videos related to
Sort By:
Page
of 1
Proceedings of the National Academy of Sciences of the United States of America
|
March 7, 2025
Atomic ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
Rohan Maniar, Priyanka B Shukla, J Karl Johnson, et al.
Nanomaterials (Basel, Switzerland)
|
June 10, 2023
Calculation of Self, Corrected, and Transport Diffusivities of Isopropyl Alcohol in UiO-66
Chinmay V Mhatre, Jacob J Wardzala, Priyanka B Shukla, et al.
The Journal of Physical Chemistry. A
|
February 14, 2023
How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
Priyanka B Shukla, Prakash Mishra, Tunna Baruah, et al.
Journal of Chemical Theory and Computation
|
September 3, 2025
Reactive Active Learning: An Efficient Approach for Training Machine Learning Interatomic Potentials for Reacting Systems
Siddarth K Achar, Priyanka B Shukla, Chinmay V Mhatre, et al.
Chemsuschem
|
November 2, 2021
Identifying UiO-67 Metal-Organic Framework Defects and Binding Sites through Ammonia Adsorption
Venkata Swaroopa Datta Devulapalli, Ryan P McDonnell, Jonathan P Ruffley, et al.
The Journal of Chemical Physics
|
October 20, 2023
Use of FLOSIC for understanding anion-solvent interactions
Mark R Pederson, Kushantha P K Withanage, Zahra Hooshmand, et al.
The Journal of Physical Chemistry Letters
|
January 12, 2021
In Situ Nuclear Magnetic Resonance Investigation of Molecular Adsorption and Kinetics in Metal-Organic Framework UiO-66
Yao An, Alfred Kleinhammes, Patrick Doyle, et al.
Page
of 1