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• COS Mentoring Award Spring 2021 (05/01/2021-05/31/2021)

• Ph D in Physics, University of Poona (2000)

• How well do one-electron self-interaction-correction methods perform for systems with fractional electrons? Journal of Chemical Physics (2024), Rajendra Zope, Yoh Yamamoto, Tunna Baruah.
• Released FLOSIC electronic structure code- Density functional theory without self-interaction (2024), Rajendra Zope.
• Use of FLOSIC for understanding anion-solvent interactions. The Journal of chemical physics 159 15 (2023), Mark R. Pederson, Withanage KPK, Z Hooshmand, A I. Johnson, Tunna Baruah, Yoh Yamamoto, Rajendra Zope, D Y. Kao, P B. Shukla, J K. Johnson, J E. Peralta, K A. Jackson.
• Use of FLOSIC for understanding anion-solvent interactions Journal of Chemical Physics 159 (2023), Mark R. Pederson, Kushanta Withanage, Zahra Hooshmand, Alexander Johnson, , Tunna Baruah, Yoh Yamamoto, Rajendra Zope, Der-you Kao, Priyanka Shukla, J. K. Johnson, Juan Peralta, Koblar Jackson.
• Pressure-Dependent Magnetic Properties of Quasi-2D Cr₂Si₂Te₆ and Mn₃Si₂Te₆ The Journal of Physical Chemistry C 127 21 (2023), Rubyann Olmos, Po-Hao Chang, Prakash Mishra, Rajendra Zope, Tunna Baruah, Yu Liu, , Srinivasa R. Singamaneni.
• Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods The Journal of Chemical Physics 158 16 (2023), Peter Ufondu, Po-Hao Chang, Tunna Baruah, Rajendra Zope.
• Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods. The Journal of chemical physics 158 16 (2023), P Ufondu, P H. Chang, Tunna Baruah, Rajendra Zope.
• How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions? The journal of physical chemistry. A 127 7 (2023), P B. Shukla, P Mishra, Tunna Baruah, Rajendra Zope, K A. Jackson, J K. Johnson.
• Self-consistent implementation of locally scaled self-interaction-correction method. The Journal of chemical physics 158 6 (2023), Yoh Yamamoto, Tunna Baruah, P H. Chang, S Romero, Rajendra Zope.
• How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions? Journal of Physical Chemistry A 127 (2023), Priyanka Shukla, Prakash Mishra, Tunna Baruah, Rajendra Zope, Koblar A. Jackson, J. K. Johnson.
• Self-consistent implementation of locally scaled self-interaction-correction method The Journal of Chemical Physics 158 6 (2023), Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, Rajendra Zope.
• Self-consistent implementation of locally scaled self-interaction-correction method The Journal of Chemical Physics 158 6 (2023), Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, Rajendra Zope.
• Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study The Journal of Chemical Physics 158 5 (2023), Selim Romero, Tunna Baruah, Rajendra Zope.
• Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study. The Journal of chemical physics 158 5 (2023), S Romero, Tunna Baruah, Rajendra Zope.
• Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods The Journal of Physical Chemistry A 126 12 (2022), Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, Duyen B. Nguyen, Juan E. Peralta, Tunna Baruah, Rajendra Zope.
• Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods. The journal of physical chemistry. A 126 12 (2022), P Mishra, Yoh Yamamoto, P H. Chang, D B. Nguyen, J E. Peralta, Tunna Baruah, Rajendra Zope.
• Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods. The Journal of chemical physics 156 1 (2022), P Mishra, Yoh Yamamoto, J K. Johnson, K A. Jackson, Rajendra Zope, Tunna Baruah.
• Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods The Journal of Chemical Physics 156 1 (2022), Prakash Mishra, Yoh Yamamoto, J. K. Johnson, Koblar A. Jackson, Rajendra Zope, Tunna Baruah.
• A hybrid approach to basis set independent Poisson solver for an arbitrary charge distribution arXiv preprint arXiv:2205.11646 (2022), Po-Hao Chang, Zachary Buschmann, Rajendra Zope.
• Pressure dependent magnetic properties on bulk CrBr3 single crystals Journal of Alloys and Compounds 911 (2022), Rubyann Olmos, Shamsul Alam, Po-Hao Chang, Kinjal Gandha, Ikenna C. Nlebedim, Andrew Cole, Fazel Tafti, Rajendra Zope, Srinivasa R. Singamaneni.
• Self-consistent implementation of locally scaled self-interaction-correction method arXiv preprint arXiv:2211.03931 (2022), Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, Rajendra Zope.
• Spin-state Gaps and Self-Interaction-Corrected Density Functional Approximations: Octahedral Fe (II) Complexes as Case Study The Journal of Chemical Physics (2022), Selim Romero, Tunna Baruah, Rajendra Zope.
• Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods JOURNAL OF PHYSICAL CHEMISTRY A 126 12 (2022), Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, Duyen B. Nguyen, Juan E. Peralta, Tunna Baruah, Rajendra Zope.
• Study of self-interaction-errors in barrier heights using locally scaled and Perdew--Zunger self-interaction methods The Journal of Chemical Physics 156 1 (2022), Prakash Mishra, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, Prakash Mishra, Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
• Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods Journal of Chemical Physics 156 (2022), Prakash Mishra, Yoh Yamamoto, J. K. Johnson, Koblar A. Jackson, Rajendra R. Zope, Tunna Baruah.
• Magnetic structure, excitations and short-range order in honeycomb Na2Ni2TeO6 Journal of Physics: Condensed Matter 33 37 (2021), Nathan Episcopo, Po-Hao Chang, Thomas W. Heitmann, Kinley Wangmo, James McKamey Guthrie, Magdalena Fitta, Ryan A. Klein, Narayan Poudel, Krzysztof Gofryk, Rajendra Zope, Craig M. Brown, Harikrishnan Nair.
• How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations? Physical chemistry chemical physics : PCCP 23 34 (2021), S Akter, J A. Vargas, K Sharkas, J E. Peralta, K A. Jackson, Tunna Baruah, Rajendra Zope.
• Self-interaction-corrected Kohn-Sham effective potentials using the density-consistent effective potential method. The Journal of chemical physics 155 6 (2021), C M. Diaz, Luis Basurto, S Adhikari, Yoh Yamamoto, A Ruzsinszky, Tunna Baruah, Rajendra Zope.
• Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method The Journal of Chemical Physics 155 6 (2021), Carlos M. Diaz, Luis Basurto, Santosh Adhikari, Yoh Yamamoto, Adrienn Ruzsinszky, Tunna Baruah, Rajendra Zope.
• Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method The Journal of Chemical Physics 155 6 (2021), Carlos M. Diaz, Luis Basurto, Santosh Adhikari, Yoh Yamamoto, Adrienn Ruzsinszky, Tunna Baruah, Rajendra Zope.
• Magnetic structure, excitations and short-range order in honeycomb Na(2)Ni(2)TeO(6). Journal of physics. Condensed matter : an Institute of Physics journal 33 37 (2021), N Episcopo, P H. Chang, T W. Heitmann, K Wangmo, J McKamey Guthrie, M Fitta, R A. Klein, N Poudel, K Gofryk, Rajendra Zope, C M. Brown, Harikrishnan Nair.
• Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations The Journal of Chemical Physics 154 11 (2021), Sharmin Akter, Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
• Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations The Journal of Chemical Physics 154 11 (2021), Sharmin Akter, Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
• Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations. The Journal of chemical physics 154 11 (2021), S Akter, Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
• Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction. The Journal of chemical physics 154 9 (2021), P Bhattarai, B Santra, K Wagle, Yoh Yamamoto, Rajendra Zope, A Ruzsinszky, K A. Jackson, J P. Perdew.
• Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction The Journal of Chemical Physics 154 9 (2021), Puskar Bhattarai, Biswajit Santra, Kamal Wagle, Yoh Yamamoto, Rajendra Zope, Adrienn Ruzsinszky, Koblar A. Jackson, John P. Perdew.
• Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction The Journal of Chemical Physics 154 9 (2021), Puskar Bhattarai, Biswajit Santra, Kamal Wagle, Yoh Yamamoto, Rajendra Zope, Adrienn Ruzsinszky, Koblar A. Jackson, John P. Perdew.
• Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals. The Journal of chemical physics 154 8 (2021), C M. Diaz, P Suryanarayana, Qianying Xu, Tunna Baruah, J E. Pask, Rajendra Zope.
• Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals The Journal of Chemical Physics 154 8 (2021), Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu, Tunna Baruah, John E. Pask, Rajendra Zope.
• Density-related properties from self-interaction corrected density functional theory calculations The Journal of Chemical Physics 154 2 (2021), Kushantha P. Withanage, Puskar Bhattarai, Juan E. Peralta, Rajendra Zope, Tunna Baruah, John P. Perdew, Koblar A. Jackson.
• Density-related properties from self-interaction corrected density functional theory calculations. The Journal of chemical physics 154 2 (2021), Withanage KPK, P Bhattarai, J E. Peralta, Rajendra Zope, Tunna Baruah, J P. Perdew, K A. Jackson.
• Density-related properties from self-interaction corrected density functional theory calculations JOURNAL OF CHEMICAL PHYSICS 154 2 (2021), Withanage, Kushantha P. K., Puskar Bhattarai, Juan E. Peralta, Rajendra Zope, Tunna Baruah, John P. Perdew, Koblar A. Jackson.
• Fermi-Lowdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation PHYSICAL REVIEW A 103 4 (2021), Carlos M. Diaz, Tunna Baruah, Rajendra Zope.
• How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations? PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23 34 (2021), Sharmin Akter, Jorge A. Vargas, Kamal Sharkas, Juan E. Peralta, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
• Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Lowdin orbitals JOURNAL OF CHEMICAL PHYSICS 154 8 (2021), Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu, Tunna Baruah, John E. Pask, Rajendra Zope.
• Local self-interaction correction method with a simple scaling factor Physical Chemistry Chemical Physics 23 3 (2021), Selim Romero, Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
• Local self-interaction correction method with a simple scaling factor PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23 3 (2021), Selim Romero, Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
• Self-interaction-corrected Kohn-Sham effective potentials using the density-consistent effective potential method JOURNAL OF CHEMICAL PHYSICS 155 6 (2021), Carlos M. Diaz, Luis Basurto, Santosh Adhikari, Yoh Yamamoto, Adrienn Ruzsinszky, Tunna Baruah, Rajendra Zope.
• Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations JOURNAL OF CHEMICAL PHYSICS 154 11 (2021), Sharmin Akter, Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
• 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. The Journal of chemical physics 153 16 (2020), S Akter, Yoh Yamamoto, C M. Diaz, K A. Jackson, Rajendra Zope, Tunna Baruah.
• 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 The Journal of Chemical Physics 153 16 (2020), Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz, Koblar A. Jackson, Rajendra Zope, Tunna Baruah.
• 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 The Journal of Chemical Physics 153 16 (2020), Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz, Koblar A. Jackson, Rajendra Zope, Tunna Baruah.
• Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA. Physical chemistry chemical physics : PCCP 22 32 (2020), Yoh Yamamoto, A Salcedo, C M. Diaz, Md Asif Ul Alam, Tunna Baruah, Rajendra Zope.
• Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA Physical Chemistry Chemical Physics 22 32 (2020), Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz, Md Shamsul Alam, Tunna Baruah, Rajendra Zope.
• Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA Physical Chemistry Chemical Physics 22 32 (2020), Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz, Md S. Alam, Tunna Baruah, Rajendra Zope.
• 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. The Journal of chemical physics 152 21 (2020), P Bhattarai, K Wagle, C Shahi, Yoh Yamamoto, S Romero, B Santra, Rajendra Zope, J E. Peralta, K A. Jackson, J P. Perdew.
• 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 The Journal of Chemical Physics 152 21 (2020), Puskar Bhattarai, Kamal Wagle, Chandra Shahi, Yoh Yamamoto, Selim Romero, Biswajit Santra, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson, John P. Perdew.
• 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 The Journal of Chemical Physics 152 21 (2020), Puskar Bhattarai, Kamal Wagle, Chandra Shahi, Yoh Yamamoto, Selim Romero, Biswajit Santra, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson, John P. Perdew.
• Self-interaction error overbinds water clusters but cancels in structural energy differences Proceedings of the National Academy of Sciences 117 21 (2020), Kamal Sharkas, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra Zope, Tunna Baruah, Koblar A. Jackson, John P. Perdew, Juan E. Peralta.
• Self-interaction error overbinds water clusters but cancels in structural energy differences. Proceedings of the National Academy of Sciences of the United States of America 117 21 (2020), K Sharkas, K Wagle, B Santra, S Akter, Rajendra Zope, Tunna Baruah, K A. Jackson, J P. Perdew, J E. Peralta.
• Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions. The Journal of chemical physics 152 17 (2020), Yoh Yamamoto, S Romero, Tunna Baruah, Rajendra Zope.
• Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions The Journal of Chemical Physics 152 17 (2020), Yoh Yamamoto, Selim Romero, Tunna Baruah, Rajendra Zope.
• Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions The Journal of Chemical Physics 152 17 (2020), Yoh Yamamoto, Selim Romero, Tunna Baruah, Rajendra Zope.
• Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions The Journal of Chemical Physics 152 17 (2020), Yoh Yamamoto, Romero Selim, Tunna Baruah, Rajendra Zope.
• A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correctio The Journal of Chemical Physics (2020), Rajendra Zope, Tunna Baruah.
• Importance of self-interaction-error removal in density functional calculations on water cluster anions. Physical chemistry chemical physics : PCCP 22 7 (2020), J Vargas, P Ufondu, Tunna Baruah, Yoh Yamamoto, K A. Jackson, Rajendra Zope.
• 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 JOURNAL OF CHEMICAL PHYSICS 152 21 (2020), Puskar Bhattarai, Kamal Wagle, Chandra Shahi, Yoh Yamamoto, Selim Romero, Biswajit Santra, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson, John P. Perdew.
• Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22 32 (2020), Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz, Md S. Alam, Tunna Baruah, Rajendra Zope.
• Importance of self-interaction-error removal in density functional calculations on water cluster anions PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22 7 (2020), Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A. Jackson, Rajendra Zope.
• Importance of self-interaction-error removal in density functional calculations on water cluster anions Physical Chemistry Chemical Physics 22 7 (2020), Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A. Jackson, Rajendra Zope.
• Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions JOURNAL OF CHEMICAL PHYSICS 152 17 (2020), Yoh Yamamoto, Selim Romero, Tunna Baruah, Rajendra Zope.
• Magnetism in Honeycomb Na2Ni2TeO6 with Chiral Layers of Na Materials Research Society Spring Meeting Abstracts (2020), Nathan Episcopo, Kinley Wangmo, Narayan Poudel, Krzysztof Gofryk, Po-Hao Chang, Rajendra Zope, Ryan Klein, Craig Brown, Thomas Heitmann, Harikrishnan Nair.
• Magnetism in Honeycomb Na2Ni2TeO6 with Chiral Layers of Na American Conference on Neutron Scattering meeting abstracts (2020), Nathan Episcopo, Kinley Wangmo, Narayan Poudel, Krzysztof Gofryk, Magdalena Fitta, Po-Hao Chang, Rajendra Zope, Ryan Klein, Craig Brown, Thomas Heitmann, Harikrishnan Nair.
• Self-interaction error overbinds water clusters but cancels in structural energy differences PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 117 21 (2020), Kamal Sharkasa, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra Zope, Tunna Baruah, Koblar A. Jackson, John P. Perdew, Juan E. Peralta.
• Self-interaction error overbinds water clusters but cancels in structural energy differences PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 117 21 (2020), Kamal Sharkasa, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra Zope, Tunna Baruah, Koblar A. Jackson, John P. Perdew, Juan E. Peralta.
• 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 JOURNAL OF CHEMICAL PHYSICS 153 16 (2020), Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz, Koblar A. Jackson, Rajendra Zope, Tunna Baruah.
• Importance of self-interaction-error removal in density functional calculations on water cluster anions Physical Chemistry Chemical Physics (2019), Rajendra Zope, Tunna Baruah.
• Importance of self-interaction-error removal in density functional calculations on water cluster anions Physical Chemistry Chemical Physic 22 7 (2019), Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A. Jackson, Rajendra Zope.
• A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction The Journal of Chemical Physics 151 21 (2019), Rajendra Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew.
• A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction The Journal of Chemical Physics 151 21 (2019), Rajendra Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew.
• A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. The Journal of chemical physics 151 21 (2019), Rajendra Zope, Yoh Yamamoto, C M. Diaz, Tunna Baruah, J E. Peralta, K A. Jackson, B Santra, J P. Perdew.
• A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction The Journal of Chemical Physics 151 21 (2019), Rajendra Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew.
• The effect of self-interaction error on electrostatic dipoles calculated using density functional theory The Journal of Chemical Physics 151 17 (2019), Alexander I. Johnson, Kushantha P. Withanage, Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.
• The effect of self-interaction error on electrostatic dipoles calculated using density functional theory The Journal of Chemical Physics 151 17 (2019), Alexander I. Johnson, Kushantha P. Withanage, Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.
• The effect of self-interaction error on electrostatic dipoles calculated using density functional theory. The Journal of chemical physics 151 17 (2019), A I. Johnson, Withanage KPK, K Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, J E. Peralta, K A. Jackson.
• Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional The Journal of Chemical Physics 151 15 (2019), Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
• Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional The Journal of Chemical Physics 151 15 (2019), Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
• Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional The Journal of Chemical Physics 151 15 (2019), Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
• Stretched or noded orbital densities and self-interaction correction in density functional theory. The Journal of chemical physics 150 17 (2019), C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, K A. Jackson, J E. Peralta, K Trepte, S Lehtola, N K. Nepal, H Myneni, B Neupane, S Adhikari, A Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, J P. Perdew.
• Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction. Journal of computational chemistry 40 6 (2019), K Trepte, S Schwalbe, T Hahn, J Kortus, D Y. Kao, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Withanage KPK, J E. Peralta, K A. Jackson.
• A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction JOURNAL OF CHEMICAL PHYSICS 151 21 (2019), Rajendra Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew.
• A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction JOURNAL OF CHEMICAL PHYSICS 151 21 (2019), Rajendra Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew.
• Analytic atomic gradients in the fermi-lowdin orbital self-interaction correction JOURNAL OF COMPUTATIONAL CHEMISTRY 40 6 (2019), Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Der-You Kao, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Withanage, Kushantha P. K., Juan E. Peralta, Koblar A. Jackson.
• Analytic atomic gradients in the fermi-lowdin orbital self-interaction correction JOURNAL OF COMPUTATIONAL CHEMISTRY 40 6 (2019), Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Der-You Kao, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Withanage, Kushantha P. K., Juan E. Peralta, Koblar A. Jackson.
• Antiferromagnetism and the emergence of frustration in the sawtooth lattice chalcogenide olivines Mn2SiS4- xSex (x= 0--4) Physical Review B 99 18 (2019), Hariharan Nhalil, Raju Baral, Bethuel O. Khamala, Adrian Cosio, Srinivasa R. Singamaneni, Magdalena Fitta, Daniel Antonio, Krzysztof Gofryk, Rajendra Zope, Tunna Baruah, Bayram Saparov, Harikrishnan S. Nair.
• Evolution of the spin-flop antiferromagnetic transition and the emergence of frustration in saw-tooth lattice Mn2SiS4-xSex (x = 0 - 4) chalcogenides Bulletin of the American Physical Society (2019), Hariharan Nhalil, Raju Baral, Bethuel O. Khamala, Adrian Cosio, Srinivasa R. Singamaneni, Magdalena Fitta, Daniel Antonio, Krzysztof Gofryk, Rajendra Zope, Tunna Baruah, Bayram Saparov, Harikrishnan S. Nair.
• Fermi-Lowdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional JOURNAL OF CHEMICAL PHYSICS 151 15 (2019), Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
• Fermi-Lowdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional JOURNAL OF CHEMICAL PHYSICS 151 15 (2019), Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
• Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functiona J. Chem. Phys. 151, 154105 (2019) (2019), Rajendra Zope, Tunna Baruah.
• Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Lowdin self-interaction correction PHYSICAL REVIEW A 100 1 (2019), Withanage, Kushantha P. K., Sharmin Akter, Chandra Shahi, Rajendra P. Joshi, Carlos Diaz, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, John P. Perdew, Juan E. Peralta, Koblar A. Jackson.
• Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Lowdin self-interaction correction PHYSICAL REVIEW A 100 1 (2019), Withanage, Kushantha P. K., Sharmin Akter, Chandra Shahi, Rajendra P. Joshi, Carlos Diaz, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, John P. Perdew, Juan E. Peralta, Koblar A. Jackson.
• Stretched or noded orbital densities and self-interaction correction in density functional theory JOURNAL OF CHEMICAL PHYSICS 150 17 (2019), 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 Zope, John P. Perdew.
• Stretched or noded orbital densities and self-interaction correction in density functional theory JOURNAL OF CHEMICAL PHYSICS 150 17 (2019), 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 Zope, John P. Perdew.
• Stretched or noded orbital densities and self-interaction correction in density functional theory JOURNAL OF CHEMICAL PHYSICS 150 17 (2019), 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 Zope, John P. Perdew.
• Stretched or noded orbital densities and self-interaction correction in density functional theory JOURNAL OF CHEMICAL PHYSICS 150 17 (2019), 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 Zope, John P. Perdew.
• The effect of self-interaction error on electrostatic dipoles calculated using density functional theory JOURNAL OF CHEMICAL PHYSICS 151 17 (2019), Alexander I. Johnson, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.
• The effect of self-interaction error on electrostatic dipoles calculated using density functional theory JOURNAL OF CHEMICAL PHYSICS 151 17 (2019), Alexander I. Johnson, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.
• The effect of self-interaction error on electrostatic dipoles calculated using density functional theory JOURNAL OF CHEMICAL PHYSICS 151 17 (2019), Alexander I. Johnson, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.
• The effect of self-interaction error on electrostatic dipoles calculated using density functional theory JOURNAL OF CHEMICAL PHYSICS 151 17 (2019), Alexander I. Johnson, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.

• Spin-state energy differences of octahedral Fe(II) complexes using self-interaction-corrected methods.* (2024), Selim Romero, Tunna Baruah, Rajendra Zope, Rajendra Zope.
• Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants* (2024), Prakash , Tunna Baruah, Rajendra Zope.
• Magnetic properties of CrX3 in excited states (2023), Volume MRS Spring Meeting 2023, San Francisco, Srinivasa Rao Singamaneni, Prakash Mishra, Tunna Baruah, Rajendra Zope, Cedomir Petrovic.
• Evolution of the magnetic properties via pressure in ternary transition metal chalcogenides (2023), Volume MRS Spring Meeting 2023, San Francisco, Srinivasa Rao Singamaneni, Rubyann Olmos, Po-Hao Chang, Prakash Mishra, Tunna Baruah, Rajendra Zope, Cedomir Petrovic.
• Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants (2023), Volume Las Vegas, Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, , Tunna Baruah, Rajendra Zope.
• A DFT analysis of a covalent organic donor-acceptor-radical molecule used for quantum teleportation (2023), Pedro M. Gonzalez, Rajendra Zope, Mark R. Pederson, Tunna Baruah.
• Efficient ways to do FLOSIC calculations using SOSIC method (2022), Volume Central michigan University, Selim Romero, Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
• Self-consistent implementation of locally scaled self-interaction-correction method (2022), Volume Central Michigan University, Yoh Yamamoto, Po-Hao Chang, Selim Romero, Tunna Baruah, Rajendra Zope.
• Self-interaction correction to magnetic exchange couplings (2022), Volume Virtual, Prakash Mishra, Rajendra Zope, Tunna Baruah, .
• Study of Magnetic Exchange Coupling Constants using Locally Scaled and Perdew-Zunger Self-interaction Correction Methods (2022), Volume Central Michigan University, Prakash Mishra, Rajendra Zope, Tunna Baruah.
• Self-interaction correction for chemical reactions (2022), Volume Virtual, Tunna Baruah, Prakash Mishra, Rajendra Zope, .
• Self-Interaction Correction for Improved Description of Molecular Properties (2021), Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
• Barrier Heights of BH76 Database with PZ-SIC and Locally-scaled Self Interaction Correction Methods (2021), Prakash Mishra, Yoh Yamamoto, Koblar Jackson, Tunna Baruah, Rajendra Zope.
• Improving density functional calculations of molecular polarizabilities using locally scaled self-interaction corrections (2021), Kamal Sharkas, Sh Akter, Jorge Vargas, Juan Peralta, Koblar Jackson, Tunna Baruah, Rajendra Zope.
• Local scaled self-interaction-correction method using Fermi-Löwdin orbitals and a simple scaling factor (2021), Semil Romero, Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
• Self-consistency in the Fermi-Löwdin orbital self-interaction correction method using the Krieger-Li-Iafrate approximation (2021), Carlos Diaz, Tunna Baruah, Rajendra Zope.
• Study of weakly bound cluster anions using locally scaled and Perdew-Zunger self-interaction-correction methods (2021), Peter Ufondu, Jorge Vargas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
• Study of Water Cluster Anions Using the Self-Interaction Corrected Density Functional Approximations (2020), Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A. Jackson, Rajendra Zope.
• Assisting the Performance of Self-Interaction-Corrected SCAN Meta-GGA Functional Using an Orbital Scaling Approach (2020), Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
• Assessment of SCAN and regularized SCAN functional with and without self-interaction correction (2020), Rajendra Zope, Tunna Baruah.
• Assisting the performance of self-interaction-corrected SCAN meta-GGA functional using an orbital scaling approach (2020), Rajendra Zope, Tunna Baruah.
• Fermi-Lowdin orbital self-interaction correction on magnetic properties of Cu (II)-acetate monohydrate (2020), Rajendra Zope, Tunna Baruah.
• Fermi-Löwdin orbital self-interaction corrections applied to water clusters: Polarizabilities, dipole moments, and ionization energies (2020), Rajendra Zope, Tunna Baruah.
• Kohn-Sham effective potentials from FLOSIC using Ryabinkin-Kohut-Staroverov method (2020), Rajendra Zope, Luis Basurto.
• Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters (2020), Rajendra Zope, Tunna Baruah.
• Self-consistent implementation of locally scaled self-interaction-correction method* (2020), Rajendra Zope, Tunna Baruah, Yoh Yamamoto, .
• Self-Interaction correction using Fermi-Lowdin orbitals: Methodology and Parallelization, (2020), Rajendra Zope, Tunna Baruah, Luis Basurto.
• Study of water cluster anions using the self-interaction corrected density functional approximations (2020), Rajendra Zope, Tunna Baruah.
• Magnetism in the honeycomb layers of Na2Ni2TeO6 with chiral layers of Na (2020), Rajendra Zope, Harikrishnan Nair.
• The effect of removal of self-interaction error on the magnetic exchange couplings (2020), Rajendra Zope, Tunna Baruah.
• Self-interaction-corrected electronic structure of Fe-based single-ion magnetic molecule (2020), Rajendra Zope, Tunna Baruah.
• Fermi-Löwdin self-interaction correction for ground and excited states (2020), Rajendra Zope.
• Self-interaction correction and dielectric properties of molecules, (2020), Rajendra Zope, Tunna Baruah.
• Self-interaction correction and dielectric properties of molecules, (2020), Rajendra Zope, Tunna Baruah.
• Quo Vadis Self-interaction Correction (2019), Volume Freiberg, Germany, Rajendra Zope.
• Magnetic frustration and antiferromagnetism in saw-tooth lattice Mn2SiS4−xSex (x = 0-4) chalcogenides (2019), Volume Phoenix, H Nhalil, R Baral, A Cosio, B O. Khamala, S Singamaneni, M Fitta, Rajendra Zope, Tunna Baruah, D Antonio, K Gofryk, B Saparov, Harikrishnan Nair.
• Olivine Mn2SiS4-xSex: Magnetic frustration and spin-flop transition in triangular sawtooth lattice (2019), Volume Phoenix AZ, Hariharan Nhalil, Raju Baral, Adrian Cosio, Bethuel O. Khamala, Srinivasa Singamaneni, M Fitta, Rajendra Zope, Tunna Baruah, D Antonio, K Gofryk, B Saparov, Harikrishnan Nair.
• Evolution of the spin-flop antiferromagnetic transition and the emergence of frustration in saw-tooth lattice Mn2SiS4−xSex (x = 0-4) chalcogenides (2019), Volume Boston, H Nhalil, Raju Baral, A Cosio, B O. Khamala, S Singamaneni, M Fitta, Rajendra Zope, Tunna Baruah, D Antonio, K Gofryk, B Saparov, Harikrishnan Nair.
• Evolution of the spin-flop antiferromagnetic transition and the emergence of frustration in saw-tooth lattice Mn2SiS4-xSex (x = 0 - 4) chalcogenides (2019), Volume Boston, Hariharan Nhalil, Raju Baral, Adrian Cosio, Bethuel O. Khamala, Srinivasa Rao Singamaneni, Magdalena Fitta, Rajendra Zope, Tunna Baruah, Krzysztof Gofryk, Bayrammurad Saparov, Harikrishnan Nair.

• FLO-SIC : Efficient Density-Functional Theory Calculations
• Improving scalability of electronic structure code for molecular simulations in the presence of environment