Rajendra R. Zope

The University of Texas at El Paso — United States

Physics and Astronomy · Physical Sciences

27h-index2.8kcitations178works0.82yr avg
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Research Topics

Advanced Chemical Physics Studies(70), Fullerene Chemistry and Applications(45), Boron and Carbon Nanomaterials Research(31), Spectroscopy and Quantum Chemical Studies(22), Graphene research and applications(20)

Publications178 total

Polarizability of Polymers Using One-Electron Self-Interaction-Corrected Density Functional Methods
The Journal of Physical Chemistry A·2025
Simplification of the Fermi–Löwdin Self‐Interaction Correction Method for Efficient Self‐Interaction‐Free Density Functional Calculations
ChemPhysChem·2025· 1 cited
A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method
Electronic Structure·2024Open Access
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
The Journal of Chemical Physics·2024· 3 citedOpen Access
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
arXiv (Cornell University)·2024Open Access
Use of FLOSIC for understanding anion-solvent interactions
The Journal of Chemical Physics·2023· 8 citedOpen Access
Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations
arXiv (Cornell University)·2023· 1 citedOpen Access
Pressure-Dependent Magnetic Properties of Quasi-2D Cr<sub>2</sub>Si<sub>2</sub>Te<sub>6</sub> and Mn<sub>3</sub>Si<sub>2</sub>Te<sub>6</sub>
The Journal of Physical Chemistry C·2023· 14 citedOpen Access
Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods
The Journal of Chemical Physics·2023· 5 citedOpen Access
How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
The Journal of Physical Chemistry A·2023· 17 citedOpen Access
Pressure-induced magnetic properties of quasi-2D Cr2Si2Te6 and Mn3Si2Te6
arXiv (Cornell University)·2023· 1 citedOpen Access
Self-consistent implementation of locally scaled self-interaction-correction method
The Journal of Chemical Physics·2023· 10 citedOpen Access
Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study
The Journal of Chemical Physics·2023· 13 citedOpen Access
Self-consistent implementation of locally scaled self-interaction-correction method
arXiv (Cornell University)·2022Open Access
Spin-state Gaps and Self-Interaction-Corrected Density Functional Approximations: Octahedral Fe(II) Complexes as Case Study
arXiv (Cornell University)·2022Open Access
A hybrid approach to basis set independent Poisson solver for an arbitrary charge distribution
arXiv (Cornell University)·2022Open Access
Pressure dependent magnetic properties on bulk CrBr3 single crystals
Journal of Alloys and Compounds·2022Open Access
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·2022· 9 citedOpen Access
Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods
The Journal of Chemical Physics·2021· 20 citedOpen Access
Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method
The Journal of Chemical Physics·2021Open Access
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Frequent Co-authors

Tunna Baruah(35), Koblar Alan Jackson(12), Juan E. Peralta(9), Mark R. Pederson(9), Brett I. Dunlap(9), Yoh Yamamoto(7), S. A. Blundell(6), Kushantha P. K. Withanage(6), Kamal Sharkas(5), Kai Trepte(5), J. Ulises Reveles(4), D. G. Kanhere(4), Sharmin Akter(3), John P. Perdew(3), C.M. Ramos-Castillo(3), Romeo de Coss(3), C. Guet(3), Carlos M. Diaz(3), Luis Basurto(3), Marco Olguin(3)