Publications by authors named "RR Zope"

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Polarizability of Polymers Using One-Electron Self-Interaction-Corrected Density Functional Methods.
Prakash Mishra, Yoh Yamamoto, Peter Ufondu, Tunna Baruah, Rajendra R Zope

J Phys Chem A· December 2025

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Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations.
Selim Romero, Yoh Yamamoto, Tunna Baruah, Rajendra R Zope

Chemphyschem· September 2025

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How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
Rajendra R Zope, Yoh Yamamoto, Tunna Baruah

J Chem Phys· February 2024

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Use of FLOSIC for understanding anion-solvent interactions.
Mark R Pederson, Kushantha P K Withanage, Zahra Hooshmand, Alex I Johnson, Tunna Baruah, Rajendra R Zope

J Chem Phys· October 2023

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Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods.
Peter Ufondu, Po-Hao Chang, Tunna Baruah, Rajendra R Zope

J Chem Phys· April 2023

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Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study.
Selim Romero, Tunna Baruah, Rajendra R Zope

J Chem Phys· February 2023

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How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
Priyanka B Shukla, Prakash Mishra, Tunna Baruah, Rajendra R Zope, Koblar A Jackson

J Phys Chem A· February 2023

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Self-consistent implementation of locally scaled self-interaction-correction method.
Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, Rajendra R Zope

J Chem Phys· February 2023

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Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods.
Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, Duyen B Nguyen, Juan E Peralta, Rajendra R Zope

J Phys Chem A· March 2022

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Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods.
Prakash Mishra, Yoh Yamamoto, J Karl Johnson, Koblar A Jackson, Rajendra R Zope

J Chem Phys· January 2022

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How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?
Sharmin Akter, Jorge A Vargas, Kamal Sharkas, Juan E Peralta, Koblar A Jackson, Rajendra R Zope

Phys Chem Chem Phys· September 2021

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Self-interaction-corrected Kohn-Sham effective potentials using the density-consistent effective potential method.
Carlos M Diaz, Luis Basurto, Santosh Adhikari, Yoh Yamamoto, Adrienn Ruzsinszky, Rajendra R Zope

J Chem Phys· August 2021

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Magnetic structure, excitations and short-range order in honeycomb NaNiTeO.
Nathan Episcopo, Po-Hao Chang, Thomas W Heitmann, Kinley Wangmo, James McKamey Guthrie, Rajendra R Zope

J Phys Condens Matter· July 2021

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Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction.
Puskar Bhattarai, Biswajit Santra, Kamal Wagle, Yoh Yamamoto, Rajendra R Zope

J Chem Phys· March 2021

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Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations.
Sharmin Akter, Yoh Yamamoto, Rajendra R Zope, Tunna Baruah

J Chem Phys· March 2021

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Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals.
Carlos M Diaz, Phanish Suryanarayana, Qimen Xu, Tunna Baruah, John E Pask, Rajendra R Zope

J Chem Phys· February 2021

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Density-related properties from self-interaction corrected density functional theory calculations.
Kushantha P K Withanage, Puskar Bhattarai, Juan E Peralta, Rajendra R Zope, Tunna Baruah

J Chem Phys· January 2021

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Local self-interaction correction method with a simple scaling factor.
Selim Romero, Yoh Yamamoto, Tunna Baruah, Rajendra R Zope

Phys Chem Chem Phys· January 2021

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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.
Sharmin Akter, Yoh Yamamoto, Carlos M Diaz, Koblar A Jackson, Rajendra R Zope

J Chem Phys· October 2020

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Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA.
Yoh Yamamoto, Alan Salcedo, Carlos M Diaz, Md Shamsul Alam, Tunna Baruah, Rajendra R Zope

Phys Chem Chem Phys· August 2020

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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.
Puskar Bhattarai, Kamal Wagle, Chandra Shahi, Yoh Yamamoto, Selim Romero, Rajendra R Zope

J Chem Phys· June 2020

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Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions.
Yoh Yamamoto, Selim Romero, Tunna Baruah, Rajendra R Zope

J Chem Phys· May 2020

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Self-interaction error overbinds water clusters but cancels in structural energy differences.
Kamal Sharkas, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra R Zope

Proc Natl Acad Sci U S A· May 2020

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Importance of self-interaction-error removal in density functional calculations on water cluster anions.
Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A Jackson, Rajendra R Zope

Phys Chem Chem Phys· February 2020

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A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction.
Rajendra R Zope, Yoh Yamamoto, Carlos M Diaz, Tunna Baruah, Juan E Peralta

J Chem Phys· December 2019

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