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The last 5 uploaded publications
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 Alan Jackson, Juan E. Peralta (2025). The electron localization function and the chemical interpretation of Fermi orbital descriptors in Fermi–Löwdin self-interaction correction calculations. , 162(14), DOI: https://doi.org/10.1063/5.0263003.
Article69 days agoComparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes
Henry C. Fitzhugh, James W. Furness, Mark R. Pederson, Juan E. Peralta, Jianwei Sun (2023). Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes. , 19(17), DOI: https://doi.org/10.1021/acs.jctc.3c00336.
Article69 days agoPerdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters
Kamal Wagle, Biswajit Santra, Kamal Sharkas, Sharmin Akter, Rajendra R. Zope, Tunna Baruah, Koblar Alan Jackson, Juan E. Peralta, John P Perdew (2020). Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters.
Article69 days agoFermi–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 Alan Jackson (2022). Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions. , 156(13), DOI: https://doi.org/10.1063/5.0078970.
Article69 days agoPerdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters
Kamal Wagle, Biswajit Santra, Kamal Sharkas, Sharmin Akter, Rajendra R. Zope, Tunna Baruah, Koblar Alan Jackson, Juan E. Peralta, John P Perdew (2020). Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters.
Article69 days ago