Publications by authors named "Koblar Jackson"

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The electron localization function and the chemical interpretation of Fermi orbital descriptors in Fermi-Löwdin self-interaction correction calculations.
Duyen B Nguyen, Carlos Cárdenas, Jerónimo Lira, John P Perdew, Koblar A Jackson

J Chem Phys· April 2025

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Atomic ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms.
Rohan Maniar, Priyanka B Shukla, J Karl Johnson, Koblar A Jackson, John P Perdew

Proc Natl Acad Sci U S A· March 2025

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Electronic structure simulations in the cloud computing environment.
Eric J Bylaska, Ajay Panyala, Nicholas P Bauman, Bo Peng, Himadri Pathak, Koblar A Jackson

J Chem Phys· October 2024

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Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory.
Anri Karanovich, Koblar Alan Jackson, Kyungwha Park

J Chem Phys· July 2024

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The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA.
Yashpal Singh, Juan E Peralta, Koblar A Jackson

J Chem Phys· March 2024

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Bond length alternation of π-conjugated polymers predicted by the Fermi-Löwdin orbital self-interaction correction method.
Duyen B Nguyen, Koblar A Jackson, Juan E Peralta

J Chem Phys· January 2024

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Use of FLOSIC for understanding anion-solvent interactions.
Mark R Pederson, Kushantha P K Withanage, Zahra Hooshmand, Alex I Johnson, Tunna Baruah, Koblar A Jackson

J Chem Phys· October 2023

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How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
Priyanka B Shukla, Prakash Mishra, Tunna Baruah, Rajendra R Zope, Koblar A Jackson

J Phys Chem A· February 2023

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Spin-crossover complexes: Self-interaction correction vs density correction.
Shiqi Ruan, Koblar A Jackson, Adrienn Ruzsinszky

J Chem Phys· February 2023

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Downward quantum learning from element 118: Automated generation of Fermi-Löwdin orbitals for all atoms.
Mark R Pederson, Alexander I Johnson, Kushantha P K Withanage, Sherab Dolma, Gustavo Bravo Flores, Koblar A Jackson

J Chem Phys· February 2023

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Complex Fermi-Löwdin orbital self-interaction correction.
Kushantha P K Withanage, Koblar A Jackson, Mark R Pederson

J Chem Phys· June 2022

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Fermi-Löwdin orbital self-interaction correction of adsorption energies on transition metal ions.
Kushantha P K Withanage, Kamal Sharkas, J Karl Johnson, John P Perdew, Juan E Peralta, Koblar A Jackson

J Chem Phys· April 2022

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Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods.
Prakash Mishra, Yoh Yamamoto, J Karl Johnson, Koblar A Jackson, Rajendra R Zope

J Chem Phys· January 2022

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How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?
Sharmin Akter, Jorge A Vargas, Kamal Sharkas, Juan E Peralta, Koblar A Jackson

Phys Chem Chem Phys· September 2021

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Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction.
Anri Karanovich, Yoh Yamamoto, Koblar Alan Jackson, Kyungwha Park

J Chem Phys· July 2021

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Self-interaction correction in water-ion clusters.
Kamal Wagle, Biswajit Santra, Puskar Bhattarai, Chandra Shahi, Mark R Pederson, Koblar A Jackson

J Chem Phys· March 2021

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Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction.
Puskar Bhattarai, Biswajit Santra, Kamal Wagle, Yoh Yamamoto, Rajendra R Zope, Koblar A Jackson

J Chem Phys· March 2021

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Density-related properties from self-interaction corrected density functional theory calculations.
Kushantha P K Withanage, Puskar Bhattarai, Juan E Peralta, Rajendra R Zope, Tunna Baruah, Koblar A Jackson

J Chem Phys· January 2021

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The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules.
Santosh Adhikari, Biswajit Santra, Shiqi Ruan, Puskar Bhattarai, Niraj K Nepal, Koblar A Jackson

J Chem Phys· November 2020

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Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States.
Lin Li, Kai Trepte, Koblar A Jackson, J Karl Johnson

J Phys Chem A· October 2020

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Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods.
Sharmin Akter, Yoh Yamamoto, Carlos M Diaz, Koblar A Jackson, Rajendra R Zope

J Chem Phys· October 2020

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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, Yoh Yamamoto, Selim Romero, Koblar A Jackson

J Chem Phys· June 2020

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Self-interaction error overbinds water clusters but cancels in structural energy differences.
Kamal Sharkas, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra R Zope, Koblar A Jackson

Proc Natl Acad Sci U S A· May 2020

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Importance of self-interaction-error removal in density functional calculations on water cluster anions.
Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A Jackson

Phys Chem Chem Phys· February 2020

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A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction.
Rajendra R Zope, Yoh Yamamoto, Carlos M Diaz, Tunna Baruah, Juan E Peralta, Koblar A Jackson

J Chem Phys· December 2019

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