| A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction RR Zope, Y Yamamoto, CM Diaz, T Baruah, JE Peralta, KA Jackson, ... The Journal of Chemical Physics 151 (21), 2019 | 95 | 2019 |
| Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional Y Yamamoto, CM Diaz, L Basurto, KA Jackson, T Baruah, RR Zope The Journal of chemical physics 151 (15), 2019 | 64 | 2019 |
| Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction KPK Withanage, S Akter, C Shahi, RP Joshi, C Diaz, Y Yamamoto, ... Physical Review A 100 (1), 012505, 2019 | 42 | 2019 |
| Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled … S Akter, Y Yamamoto, CM Diaz, KA Jackson, RR Zope, T Baruah The Journal of Chemical Physics 153 (16), 2020 | 34 | 2020 |
| Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation CM Diaz, T Baruah, RR Zope Physical Review A 103 (4), 042811, 2021 | 19 | 2021 |
| Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals CM Diaz, P Suryanarayana, Q Xu, T Baruah, JE Pask, RR Zope The Journal of Chemical Physics 154 (8), 2021 | 17 | 2021 |
| A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@ I h–C 80 fullerene coupled with metal-free and zinc-phthalocyanine F Amerikheirabadi, C Diaz, N Mohan, RR Zope, T Baruah Physical Chemistry Chemical Physics 20 (40), 25841-25848, 2018 | 16 | 2018 |
| Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method CM Diaz, L Basurto, S Adhikari, Y Yamamoto, A Ruzsinszky, T Baruah, ... The Journal of Chemical Physics 155 (6), 2021 | 13 | 2021 |
| Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA Y Yamamoto, A Salcedo, CM Diaz, MS Alam, T Baruah, RR Zope Physical Chemistry Chemical Physics 22 (32), 18060-18070, 2020 | 10 | 2020 |
| Poly (aryl-ether-ether-ketone) as a possible metalized film capacitor dielectric: accurate description of the band gap through ab initio calculation J Ho, M Olguin, C Diaz ARMY RESEARCH LAB ADELPHI MD SENSORS AND ELECTRON DEVICES DIRECTORATE, 2014 | 7 | 2014 |
| Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties Y Yamamoto, A Salcedo, CM Diaz, MS Alam, T Baruah, RR Zope arXiv preprint arXiv:2004.13393, 2020 | 3 | 2020 |
| Computational advancements towards scalable density functional calculations with and without self-interaction correction CM Diaz The University of Texas at El Paso, 2020 | 3 | 2020 |
| Scalability improvements to NRLMOL for DFT calculations of large molecules CM Diaz The University of Texas at El Paso, 2016 | 1 | 2016 |
| Self-consistency in the Fermi-Löwdin orbital self-interaction correction method using the Krieger-Li-Iafrate approximation C Diaz, T Baruah, R Zope Bulletin of the American Physical Society 66, 2021 | | 2021 |
| Self-Interaction correction using Fermi-Lowdin orbitals: Methodology and Parallelization L Basurto, Y Yamamoto, C Diaz, T Baruah, R Zope Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Kohn-Sham effective potentials from FLOSIC using Ryabinkin-Kohut-Staroverov method C Diaz, L Basurto, R Zope Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Fermi-Löwdin self-interaction correction for ground and excited states S Adhikari, R Zope, C Diaz, A Ruzsinszky Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Performance of the Fermi-Lowdin Self-Interaction Correction Method in Combination with meta-GGA Functionals Y Yamamoto, C Diaz, R Zope, T Baruah APS March Meeting Abstracts 2019, H31. 011, 2019 | | 2019 |
| Electronic structure of electron donor-acceptor complexes in solution C Diaz, S Zhu, T Baruah, R Zope APS March Meeting Abstracts 2017, L25. 002, 2017 | | 2017 |
| Optical Second Harmonic and Multiferroic Properties in LiNbO\textbf{ and LiLaNbO}\textbf{ nanoparticles}. C Diaz, Y Ding, A Paez, C Li, J Portelles, A Hurtado, J Lopez Bulletin of the American Physical Society 61, 2016 | | 2016 |
