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Perdew-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.
Article33 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.
Article33 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.
Article33 days agoSelf-interaction error overbinds water clusters but cancels in structural energy differences
Kamal Sharkas, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra R. Zope, Tunna Baruah, Koblar Alan Jackson, John P Perdew, Juan E. Peralta (2020). Self-interaction error overbinds water clusters but cancels in structural energy differences. , 117(21), DOI: https://doi.org/10.1073/pnas.1921258117.
Article33 days agoMulticonfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe
Kamal Sharkas, Laura Gagliardi, Donald G Truhlar (2017). Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe. , 121(48), DOI: https://doi.org/10.1021/acs.jpca.7b09779.
Article18 days ago