RZ
Rajendra R. Zope
cond-mat.mtrl-sciphysics.chem-phphysics.atm-cluscond-mat.othercond-mat.str-elphysics.atom-phphysics.comp-phanalytic forcescond-mat.mes-halldensity functional calculations
On Valency
published · living versionsW_xfxjbfjp·v1 · currentpublished
Preprints & journals
70 papers in the corpus · 1994–2026Assessing Self-Interaction Corrections in the Selective Catalytic Reduction of NO on a Cu-SSZ-13 Zeolite Cluster Model.42473176 · Shukla, Priyanka B, Romero, Selim, Baruah, Tunna et al.2026 · 0 citationsThe journal of physical chemistry. A. 2026;130(30):5840-5851
Polarizability of Polymers Using One-Electron Self-Interaction-Corrected Density Functional Methods.41378783 · Mishra, Prakash, Yamamoto, Yoh, Ufondu, Peter et al.2025 · 0 citationsThe journal of physical chemistry. A. 2025;129(51):11800-11809
Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations.40793968 · Romero, Selim, Yamamoto, Yoh, Baruah, Tunna et al.2025 · 2 citationsChemphyschem : a European journal of chemical physics and physical chemistry. 2025;26(18):e202500086
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?38385511 · Zope, Rajendra R, Yamamoto, Yoh, Baruah, Tunna2024 · 5 citationsThe Journal of chemical physics. 2024;160(8)
Use of FLOSIC for understanding anion-solvent interactions.37861122 · Pederson, Mark R, Withanage, Kushantha P K, Hooshmand, Zahra et al.2023 · 8 citationsThe Journal of chemical physics. 2023;159(15)
Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods.37096854 · Ufondu, Peter, Chang, Po-Hao, Baruah, Tunna et al.2023 · 7 citationsThe Journal of chemical physics. 2023;158(16)
How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?36787213 · Shukla, Priyanka B, Mishra, Prakash, Baruah, Tunna et al.2023 · 15 citationsThe journal of physical chemistry. A. 2023;127(7):1750-1759
Self-consistent implementation of locally scaled self-interaction-correction method.36792502 · Yamamoto, Yoh, Baruah, Tunna, Chang, Po-Hao et al.2023 · 13 citationsThe Journal of chemical physics. 2023;158(6):064114
Pressure-induced magnetic properties of quasi-2D Cr2Si2Te6 and Mn3Si2Te62302.03170v1 · Rubyann Olmos, Po-Hao Chang, Prakash Mishra et al.2023 · 0 citationsarXiv
Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study.36754787 · Romero, Selim, Baruah, Tunna, Zope, Rajendra R2023 · 14 citationsThe Journal of chemical physics. 2023;158(5):054305
A hybrid approach to basis set independent Poisson solver for an arbitrary charge distribution2205.11646v1 · Po-Hao Chang, Zachary Buschmann, Rajendra R. Zope2022 · 0 citationsarXiv
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods.35302373 · Mishra, Prakash, Yamamoto, Yoh, Chang, Po-Hao et al.2022 · 13 citationsThe journal of physical chemistry. A. 2022;126(12):1923-1935
Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods.34998352 · Mishra, Prakash, Yamamoto, Yoh, Johnson, J Karl et al.2022 · 22 citationsThe Journal of chemical physics. 2022;156(1):014306
Pressure dependent magnetic properties on bulk CrBr3 single crystals2112.00233v1 · Rubyann Olmos, Shamsul Alam, Po Hao Chang et al.2021 · 0 citationsarXiv
How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?34612405 · Akter, Sharmin, Vargas, Jorge A, Sharkas, Kamal et al.2021 · 20 citationsPhysical chemistry chemical physics : PCCP. 2021;23(34):18678-18685
Self-interaction-corrected Kohn-Sham effective potentials using the density-consistent effective potential method.34391355 · Diaz, Carlos M, Basurto, Luis, Adhikari, Santosh et al.2021 · 11 citationsThe Journal of chemical physics. 2021;155(6):064109
Fermi-Löwdin orbital self-interaction correction using the optimized effective potential method within the Krieger-Li-Iafrate approximation2108.00606v1 · Carlos M. Diaz, Tunna Baruah, Rajendra R. Zope2021 · 20 citationsPhys. Rev. A 103, 042811 (2021)
Density-related properties from self-interaction corrected density functional theory calculations.33445898 · Withanage, Kushantha P K, Bhattarai, Puskar, Peralta, Juan E et al.2021 · 12 citationsThe Journal of chemical physics. 2021;154(2):024102
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 methods2009.14460v1 · Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz et al.2020 · 28 citationsarXiv
Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA.32760934 · Yamamoto, Yoh, Salcedo, Alan, Diaz, Carlos M et al.2020 · 8 citationsPhysical chemistry chemical physics : PCCP. 2020;22(32):18060-18070
Self-interaction error overbinds water clusters but cancels in structural energy differences.32393631 · Sharkas, Kamal, Wagle, Kamal, Santra, Biswajit et al.2020 · 82 citationsProceedings of the National Academy of Sciences of the United States of America. 2020;117(21):11283-11288
Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties2004.13393v1 · Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz et al.2020 · 0 citationsarXiv
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction.31822080 · Zope, Rajendra R, Yamamoto, Yoh, Diaz, Carlos M et al.2019 · 79 citationsThe Journal of chemical physics. 2019;151(21):214108
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory.31703485 · Johnson, Alexander I, Withanage, Kushantha P K, Sharkas, Kamal et al.2019 · 34 citationsThe Journal of chemical physics. 2019;151(17):174106
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional.31640373 · Yamamoto, Yoh, Diaz, Carlos M, Basurto, Luis et al.2019 · 46 citationsThe Journal of chemical physics. 2019;151(15):154105
Stretched or noded orbital densities and self-interaction correction in density functional theory.31067878 · Shahi, Chandra, Bhattarai, Puskar, Wagle, Kamal et al.2019 · 68 citationsThe Journal of chemical physics. 2019;150(17):174102
Antiferromagnetism and the emergence of frustration in saw-tooth lattice chalcogenide olivines MnSiSSe ( = 0 $\textendash$ 4)1905.01037v1 · H. Nhalil, R. Baral, B. O. Khamala et al.2019 · 0 citationsarXiv
Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction.30589095 · Trepte, Kai, Schwalbe, Sebastian, Hahn, Torsten et al.2019 · 19 citationsJournal of computational chemistry. 2019;40(6):820-825
Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation.30412407 · Sharkas, Kamal, Li, Lin, Trepte, Kai et al.2019 · 36 citationsThe journal of physical chemistry. A. 2018;122(48):9307-9315
Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings.30384709 · Joshi, Rajendra P, Trepte, Kai, Withanage, Kushantha P K et al.2018 · 35 citationsThe Journal of chemical physics. 2018;149(16):164101
A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih-C80 fullerene coupled with metal-free and zinc-phthalocyanine.30288541 · Amerikheirabadi, Fatemeh, Diaz, Carlos, Mohan, Neetha et al.2018 · 16 citationsPhysical chemistry chemical physics : PCCP. 2018;20(40):25841-25848
On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method.29986131 · Withanage, Kushantha P K, Trepte, Kai, Peralta, Juan E et al.2018 · 24 citationsJournal of chemical theory and computation. 2018;14(8):4122-4128
Hydrogen storage in bimetallic Ti-Al sub-nanoclusters supported on graphene.28752877 · Ramos-Castillo, C M, Reveles, J U, Cifuentes-Quintal, M E et al.2018 · 21 citationsPhysical chemistry chemical physics : PCCP. 2017;19(31):21174-21184
Electronic and Structural Study of ZnxSx [x = 12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures.28418252 · Bhusal, S, Lopez, J A Rodriguez, Reveles, J Ulises et al.2018 · 6 citationsThe journal of physical chemistry. A. 2017;121(18):3486-3493
Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT.27083718 · Baruah, Tunna, Garnica, Amanda, Paggen, Marina et al.2016 · 7 citationsThe Journal of chemical physics. 2016;144(14):144304
Site specific atomic polarizabilities in endohedral fullerenes and carbon onions.26328842 · Zope, Rajendra R, Bhusal, Shusil, Basurto, Luis et al.2015 · 11 citationsThe Journal of chemical physics. 2015;143(8):084306
The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C80 (I(h)) fullerenes-Zn-tetraphenyl porphyrin dyads.25631359 · Basurto, Luis, Amerikheirabadi, Fatemeh, Zope, Rajendra et al.2015 · 22 citationsPhysical chemistry chemical physics : PCCP. 2015;17(8):5832-9
Substituent-level Tuning of Frontier Orbital Energy Levels in Phthalocyanine/C60 Donor-Acceptor Charge Transfer Pairs1308.2001v1 · Marco Olguin, Luis Basurto, Rajendra R. Zope et al.2013 · 0 citationsarXiv
Electronic structure and charge transfer excited states of a multichromophoric antenna1306.2627v1 · Luis Basurto, Rajendra R. Zope, Tunna Baruah2013 · 0 citationsarXiv
Effect of geometrical orientation on the charge-transfer energetics of supramolecular (tetraphenyl)-porphyrin∕C60 dyads.23445008 · Olguin, Marco, Zope, Rajendra R, Baruah, Tunna2013 · 21 citationsThe Journal of chemical physics. 2013;138(7):074306
Charge transfer excited state energies by perturbative delta self consistent field method.22938242 · Baruah, Tunna, Olguin, Marco, Zope, Rajendra R2013 · 40 citationsThe Journal of chemical physics. 2012;137(8):084316
Charge transfer excitations in cofacial fullerene-porphyrin complexes.22938243 · Zope, Rajendra R, Olguin, Marco, Baruah, Tunna2013 · 32 citationsThe Journal of chemical physics. 2012;137(8):084317
Optical excitation energies, Stokes shift, and spin-splitting of C24H72Si14.20649324 · Zope, Rajendra R, Baruah, Tunna, Richardson, Steven L et al.2010 · 14 citationsThe Journal of chemical physics. 2010;133(3):034301
Equilibrium structure and vibrational spectra of sila-adamantane1005.5381v1 · Rajendra R. Zope, Tunna Baruah, Mark R. Pederson et al.2010 · 2 citationsarXiv
The vibrational stability and electronic structure of B80 fullerene-like cage0803.2752v1 · Tunna Baruah, Mark R. Pederson, Rajendra R. Zope (UTEP et al.2008 · 48 citationsarXiv
Static dielectric response of icosahedral fullerenes from C60 to C2160 by an all electron density functional theory0801.4433v1 · Rajendra R. Zope, Tunna Baruah, Mark R. Pederson et al.2008 · 62 citationsarXiv
Polarizabilities of Intermediate Sized Lithium Clusters From Density-Functional Theory0706.0555v2 · Rajendra R. Zope, Tunna Baruah, Mark R. Pederson (UTEP et al.2007 · 0 citationsarXiv
Comparative study of unscreened and screened molecular static linear polarizability in the Hartree-Fock, hybrid-density functional, and density functional modelscond-mat/0701466v2 · Rajendra R. Zope, Tunna Baruah, Mark R. Pederson et al.2007 · 19 citationsarXiv
Dipole moments from atomic-number-dependent potentials in analytic density-functional theorycond-mat/0612307v1 · Brett I. Dunlap, Shashi P. Karna, Rajendra R. Zope;2006 · 4 citationsarXiv
Efficient quantum-chemical geometry optimization and the structure of large icosahedral fullerenescond-mat/0603225v2 · Brett I. Dunlap, Rajendra. R. Zope2006 · 55 citationsChemical Physics Letters 422, 451 (2006)
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