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

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

• 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.
• 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.
• 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.
• 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.
• 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), 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 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.
• 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), 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 22 32 (2020), Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz, Md Shamsul 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), 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.
• 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.
• 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.
• 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.
• Released FLOSIC electronic structure code- Density functional theory without self-interaction (2020), Rajendra Zope.
• 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.
• 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.
• 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.
• 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.
• A DFT analysis of the ground and charge-transfer excited states of Sc3N@I-h-C-80 fullerene coupled with metal-free and zinc-phthalocyanine PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 40 (2018), Fatemeh Amerikheirabadi, Carlos Diaz, Neetha Mohan, Rajendra Zope, Tunna Baruah.
• A DFT analysis of the ground and charge-transfer excited states of Sc3N@I-h-C-80 fullerene coupled with metal-free and zinc-phthalocyanine PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 40 (2018), Fatemeh Amerikheirabadi, Carlos Diaz, Neetha Mohan, Rajendra Zope, Tunna Baruah.
• A DFT analysis of the ground and charge-transfer excited states of Sc3N@I-h-C-80 fullerene coupled with metal-free and zinc-phthalocyanine PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 40 (2018), Fatemeh Amerikheirabadi, Carlos Diaz, Neetha Mohan, Rajendra Zope, Tunna Baruah.
• Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc2N@C-2n (2n=70, 76, 78, 80) INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 118 24 (2018), Shusil Bhusal, Tunna Baruah, Yoh Yamamoto, Rajendra Zope.
• Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc2N@C-2n (2n=70, 76, 78, 80) INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 118 24 (2018), Shusil Bhusal, Tunna Baruah, Yoh Yamamoto, Rajendra Zope.
• Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc2N@C-2n (2n=70, 76, 78, 80) INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 118 24 (2018), Shusil Bhusal, Tunna Baruah, Yoh Yamamoto, Rajendra Zope.
• Fermi-Lowdin orbital self-interaction correction to magnetic exchange couplings JOURNAL OF CHEMICAL PHYSICS 149 16 (2018), Rajendra P. Joshi, Kai Trepte, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Luis Basurto, Rajendra Zope, Tunna Baruah, Koblar A. Jackson, Juan E. Peralta.
• Fermi-Lowdin orbital self-interaction correction to magnetic exchange couplings JOURNAL OF CHEMICAL PHYSICS 149 16 (2018), Rajendra P. Joshi, Kai Trepte, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Luis Basurto, Rajendra Zope, Tunna Baruah, Koblar A. Jackson, Juan E. Peralta.
• Fermi-Lowdin orbital self-interaction correction to magnetic exchange couplings JOURNAL OF CHEMICAL PHYSICS 149 16 (2018), Rajendra P. Joshi, Kai Trepte, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Luis Basurto, Rajendra Zope, Tunna Baruah, Koblar A. Jackson, Juan E. Peralta.
• On the Question of the Total Energy in the Fermi-Lowdin Orbital Self-Interaction Correction Method JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14 8 (2018), Withanage, Kushantha P. K., Kai Trepte, Juan E. Peralta, Tunna Baruah, Rajendra Zope, Koblar A. Jackson.
• On the Question of the Total Energy in the Fermi-Lowdin Orbital Self-Interaction Correction Method JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14 8 (2018), Withanage, Kushantha P. K., Kai Trepte, Juan E. Peralta, Tunna Baruah, Rajendra Zope, Koblar A. Jackson.
• On the Question of the Total Energy in the Fermi-Lowdin Orbital Self-Interaction Correction Method JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14 8 (2018), Withanage, Kushantha P. K., Kai Trepte, Juan E. Peralta, Tunna Baruah, Rajendra Zope, Koblar A. Jackson.
• Shrinking Self-Interaction Errors with the Fermi-Lowdin Orbital Self-Interaction-Corrected Density Functional Approximation JOURNAL OF PHYSICAL CHEMISTRY A 122 48 (2018), Kamal Sharkas, Lin Li, Kai Trepte, Withanage, Kushantha P. K., Rajendra P. Joshi, Rajendra Zope, Tunna Baruah, J. K. Johnson, Koblar A. Jackson, Juan E. Peralta.
• Shrinking Self-Interaction Errors with the Fermi-Lowdin Orbital Self-Interaction-Corrected Density Functional Approximation JOURNAL OF PHYSICAL CHEMISTRY A 122 48 (2018), Kamal Sharkas, Lin Li, Kai Trepte, Withanage, Kushantha P. K., Rajendra P. Joshi, Rajendra Zope, Tunna Baruah, J. K. Johnson, Koblar A. Jackson, Juan E. Peralta.
• Shrinking Self-Interaction Errors with the Fermi-Lowdin Orbital Self-Interaction-Corrected Density Functional Approximation JOURNAL OF PHYSICAL CHEMISTRY A 122 48 (2018), Kamal Sharkas, Lin Li, Kai Trepte, Withanage, Kushantha P. K., Rajendra P. Joshi, Rajendra Zope, Tunna Baruah, J. K. Johnson, Koblar A. Jackson, Juan E. Peralta.
• Magnetic Anisotropy Energy of Transition Metal Alloy Clusters Springer (2017), Nabil Hoque, Tunna Baruah, Rajendra Zope, Jose Ulises Reveles.
• Diels-Alder addition to H2O@C-60 an electronic and structural study CHEMICAL PHYSICS LETTERS 685 (2017), J. U. Reveles, K. C. Govinda, Tunna Baruah, Rajendra Zope.
• Diels-Alder addition to H2O@C-60 an electronic and structural study CHEMICAL PHYSICS LETTERS 685 (2017), J. U. Reveles, K. C. Govinda, Tunna Baruah, Rajendra Zope.
• Diels-Alder addition to H2O@C-60 an electronic and structural study CHEMICAL PHYSICS LETTERS 685 (2017), J. U. Reveles, K. C. Govinda, Tunna Baruah, Rajendra Zope.
• Donor-fullerene dyads for energy cascade organic solar cells INORGANICA CHIMICA ACTA 468 (2017), Cowart, John S., Jr., Christopher Liman, Amanda Garnica, Zachariah A. Page, Eunhee Lim, Rajendra Zope, Tunna Baruah, Craig J. Hawker, Michael L. Chabinyc.
• Donor-fullerene dyads for energy cascade organic solar cells INORGANICA CHIMICA ACTA 468 (2017), Cowart, John S., Jr., Christopher Liman, Amanda Garnica, Zachariah A. Page, Eunhee Lim, Rajendra Zope, Tunna Baruah, Craig J. Hawker, Michael L. Chabinyc.
• Donor-fullerene dyads for energy cascade organic solar cells INORGANICA CHIMICA ACTA 468 (2017), Cowart, John S., Jr., Christopher Liman, Amanda Garnica, Zachariah A. Page, Eunhee Lim, Rajendra Zope, Tunna Baruah, Craig J. Hawker, Michael L. Chabinyc.
• Electronic and Structural Study of ZnxSx [x=12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures JOURNAL OF PHYSICAL CHEMISTRY A 121 18 (2017), S. Bhusal, Lopez, J. A. Rodriguez, J. U. Reveles, Tunna Baruah, Rajendra Zope.
• Electronic and Structural Study of ZnxSx [x=12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures JOURNAL OF PHYSICAL CHEMISTRY A 121 18 (2017), S. Bhusal, Lopez, J. A. Rodriguez, J. U. Reveles, Tunna Baruah, Rajendra Zope.
• Electronic and Structural Study of ZnxSx [x=12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures JOURNAL OF PHYSICAL CHEMISTRY A 121 18 (2017), S. Bhusal, Lopez, J. A. Rodriguez, J. U. Reveles, Tunna Baruah, Rajendra Zope.
• Magnetic Anisotropy Energy of Transition Metal Alloy Clusters CLUSTERS: STRUCTURE, BONDING AND REACTIVITY 23 (2017), Hoque, Nabil M. R., Tunna Baruah, J. U. Reveles, Rajendra Zope.
• Magnetic Anisotropy Energy of Transition Metal Alloy Clusters CLUSTERS: STRUCTURE, BONDING AND REACTIVITY 23 (2017), Hoque, Nabil M. R., Tunna Baruah, J. U. Reveles, Rajendra Zope.

• 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.
• 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.
• 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.
• 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.
• Fermi-Löwdin self-interaction correction for ground and excited states (2020), Rajendra Zope.
• 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-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.
• Self-Interaction correction using Fermi-Lowdin orbitals: Methodology and Parallelization, (2020), Rajendra Zope, Tunna Baruah, Luis Basurto.
• Self-interaction-corrected electronic structure of Fe-based single-ion magnetic molecule (2020), Rajendra Zope, Tunna Baruah.
• Study of water cluster anions using the self-interaction corrected density functional approximations (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.
• Density functional simulations for materials properties, (2017), Rajendra Zope.
• Endohedral fullerenes contaning transition-metal clusters (2017), Volume New Orleans 2017, Rajendra Zope.
• Endohedral fullerenes contaning transition-metal clusters (2017), Volume New Orleans 2017, Rajendra Zope.
• Electronic structure of electron donor-acceptor complexes in solution (2017), Volume New Orleans , Rajendra Zope, Carlos D. , Tunna B. , .

• FLO-SIC : Efficient Density-Functional Theory Calculations
• Electronic structure code scalability improvement for molecular simulation in environment (1,000,000 MPP HOURS)
• Improving scalability of electronic structure code for molecular simulations in the presence of environment