Molecular spin frustration in mixed-chelate Fe5 and Fe6 oxo clusters with high ground state spin values. Alok P. Singh, Rajendra P. Joshi, Khalil A. Abboud, Juan Peralta, and George Christou, Polyhedron, submitted Sept. 2019.
Accuracy of Density Functional Theory Methods for the Calculation of Magnetic Exchange Couplings in Binuclear Iron(III) Complexes. Rajendra Joshi, Jordan Phillips, Kylie Mitchell, George Christou, Koblar A. Jackson, and Juan E. Peralta. Polyhedron, submitted Aug. 2019.
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory. Alexander I. Johnson, Kushantha P. K. Withanage, Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, Juan E. Peralta, and Koblar A. Jackson, Journal of Chemical Physics, submitted Aug. 2019.
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional. Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, and Rajendra R. Zope, Journal of Chemical Physics, submitted July 2019.
Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction. K. A. Jackson, J. E. Peralta, R. P. Joshi, K. P. Withanage, K. Trepte, K. Sharkas, and A. I. Johnson, submitted to IOP Conference Series (proceedings of the 2018 Conference on Computational Physics, Davis, CA Aug. 2018).
Interpretation and automatic generation of Fermi-orbital descriptors, S. Schwalbe, K. Trepte, L. Fiedler, A. I. Johnson, J. Kraus, T. Hahn, J. E. Peralta, K. A. Jackson, and J. Kortus, J. Comp. Chem., accepted, Aug. 2019. DOI: 10.1002/jcc.26062
Designing Open Metal Sites in Metal-Organic Frameworks for Paraffin/Olefin Separations, M. H. Mohamed, Y. Yang, L. Li, S. Zhang, J. P. Ruffley, A. G. Jarvi, S. Saxena, G. Veser, J. K. Johnson, and N. L. Rosi, J. Am. Chem. Soc. 141, 13003-13007 (2019). DOI:10.1021/jacs/9b06582 link to the article
Cover story! Fundamental Insights into the Reactivity and Utilization of Open-Metal Sites in Cu-MFU-4l, Lin Li, Sen Zhang, Jonathan Ruffley, Mona Mohamed, Yahui Yang, Götz Veser, Nathaniel Rosi, and J. Karl Johnson, Organometallics, DOI: 10.1021/acs.organomet.9b00351 link to the article
Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction (FLO-SIC), K. P. K. Withanage, S. Akter, C. Shahi, R. P. Joshi, C. Diaz, Y. Yamamoto, R. Zope, T. Baruah, J. P. Perdew, J. E. Peralta, and K. A. Jackson, Phys. Rev. A 100, 012505 (2019). link to the article
Comment: “Additional Insights between Fermi- Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT”, K. A. Jackson, K. P. K. Withanage, and J. E. Peralta, J. Phys. Chem. A 123, 4322 (2019). link to the article
Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? Biswajit Santra and John. P. Perdew, J. Chem. Phys. 150, 174106 (2019) link to the article
Stretched or noded orbital densities and self-interaction correction in density functional theory. Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Koblar A. Jackson, Juan E. Peralta, Kai Trepte, Susi Lehtola, Niraj K. Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, and John P. Perdew, J. Chem. Phys. 150, 174102 (2019) link to the article
Energy Efficient Formaldehyde Synthesis by Direct Hydrogenation of Carbon Monoxide by Direct Hydrogenation of Carbon Monoxide in Functionalized Metal-Organic Frameworks. Lin Li, Sen Zhang, Jonathan P. Ruffley, and J. Karl Johnson, ACS Sustainable Chem. Eng. 7, 2508 (2019) link to the article
Analytic Atomic Gradients in the Fermi- Löwdin obital self-interaction correction. K. Trepte, S. Schwalbe, T. Hahn, J. Kortus, D-y. Kao, Y. Yamamoto, T. Baruah, R. R. Zope, K. P. K. Withanage, J. E. Peralta, and K. A. Jackson, J. Comp. Chem. 40, 820 (2019) link to the article
COVER: The Effect of Topology in Lewis Pair Functionalized Metal Organic Frameworks on CO2 Adsorption and Hydrogenation, Jingyun Ye, Lin Li, and J. Karl Johnson, Catalysis Science & Technology, 8, 4609 (2018) link to the article - link to the news release
Shrinking self-interaction errors with the Fermi-Löwdin orbital self-interaction corrected density functional approximation, K. Sharkas, L. Li, K. Trepte, K. P. K. Withanage, R. P. Joshi, R. R. Zope, T. Baruah, J. K. Johnson, K. A. Jackson, and J. E. Peralta, J. Phys. Chem. A 122, 9307 (2018) link to the article
Fermi- Löwdin orbital self-interaction correction to magnetic exchange couplings. R. P. Joshi, K. Trepte, K. P. K. Withanage, K. Sharkas, Y. Yamamoto, L. Basurto, R. R. Zope, T. Baruah, K. A. Jackson, and J. E. Peralta, J. Chem. Phys. 149, 164101 (2018) link to the article
On the question of the total energy in the Fermi- Löwdin orbital self-interaction correction method. Kushantha P. K. Withanage, Kai Trepte, Juan E. Peralta, Tunna Baruah, Rajendra Zope, and Koblar A. Jackson, J. Chem. Theory Comput. 14, 4122 (2018) link to the article
Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li – Kr., D-y. Kao, K. Withanage, T. Hahn, J. Batool, J. Kortus, and K. Jackson, J. Chem. Phys. 147, 164107 (2017) link to the article