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Proceedings of the National Academy of Sciences of the United States of America
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May 13, 2020
Self-interaction error overbinds water clusters but cancels in structural energy differences
Kamal Sharkas, Kamal Wagle, Biswajit Santra, et al.
Journal of Chemical Theory and Computation
|
May 29, 2026
Local Spin Density Approximation Strongly Improved by a Better-Informed Local Scaling of Its Self-Interaction Correction
Chandra Shahi, Rohan Maniar, Jinliang Ning, et al.
ACS Materials Au
|
December 13, 2023
Testing the r<sup>2</sup>SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction
Manish Kothakonda, Aaron D Kaplan, Eric B Isaacs, et al.
The Journal of Chemical Physics
|
June 8, 2020
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation
Puskar Bhattarai, Kamal Wagle, Chandra Shahi, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
August 23, 2017
Redox properties of birnessite from a defect perspective
Haowei Peng, Ian G McKendry, Ran Ding, et al.
The Journal of Chemical Physics
|
August 24, 2020
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Aaron D Kaplan, Biswajit Santra, Puskar Bhattarai, et al.
Nature Chemistry
|
August 25, 2016
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Jianwei Sun, Richard C Remsing, Yubo Zhang, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
October 5, 2017
Ab initio theory and modeling of water
Mohan Chen, Hsin-Yu Ko, Richard C Remsing, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
March 8, 2017
Understanding band gaps of solids in generalized Kohn-Sham theory
John P Perdew, Weitao Yang, Kieron Burke, et al.
The Journal of Chemical Physics
|
May 10, 2019
Stretched or noded orbital densities and self-interaction correction in density functional theory
Chandra Shahi, Puskar Bhattarai, Kamal Wagle, et al.
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of 11
Search research articles
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Showing results (91-100 of 101) with videos related to
Sort By:
Page
of 11
Proceedings of the National Academy of Sciences of the United States of America
|
May 13, 2020
Self-interaction error overbinds water clusters but cancels in structural energy differences
Kamal Sharkas, Kamal Wagle, Biswajit Santra, et al.
Journal of Chemical Theory and Computation
|
May 29, 2026
Local Spin Density Approximation Strongly Improved by a Better-Informed Local Scaling of Its Self-Interaction Correction
Chandra Shahi, Rohan Maniar, Jinliang Ning, et al.
ACS Materials Au
|
December 13, 2023
Testing the r<sup>2</sup>SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction
Manish Kothakonda, Aaron D Kaplan, Eric B Isaacs, et al.
The Journal of Chemical Physics
|
June 8, 2020
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation
Puskar Bhattarai, Kamal Wagle, Chandra Shahi, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
August 23, 2017
Redox properties of birnessite from a defect perspective
Haowei Peng, Ian G McKendry, Ran Ding, et al.
The Journal of Chemical Physics
|
August 24, 2020
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Aaron D Kaplan, Biswajit Santra, Puskar Bhattarai, et al.
Nature Chemistry
|
August 25, 2016
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Jianwei Sun, Richard C Remsing, Yubo Zhang, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
October 5, 2017
Ab initio theory and modeling of water
Mohan Chen, Hsin-Yu Ko, Richard C Remsing, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
March 8, 2017
Understanding band gaps of solids in generalized Kohn-Sham theory
John P Perdew, Weitao Yang, Kieron Burke, et al.
The Journal of Chemical Physics
|
May 10, 2019
Stretched or noded orbital densities and self-interaction correction in density functional theory
Chandra Shahi, Puskar Bhattarai, Kamal Wagle, et al.
Page
of 11