Theo dõi
Rajendra Zope
Rajendra Zope
Department of Physics, University of Texas at El Paso
Email được xác minh tại utep.edu - Trang chủ
Tiêu đề
Trích dẫn bởi
Trích dẫn bởi
Năm
Interatomic potentials for atomistic simulations of the Ti-Al system
RR Zope, Y Mishin
Physical Review B 68 (2), 024102, 2003
8222003
Snub boron nanostructures: Chiral fullerenes, nanotubes and planar sheet
RR Zope, T Baruah
Chemical Physics Letters 501 (4-6), 193-196, 2011
902011
Palladium clusters supported on graphene monovacancies for hydrogen storage
CM Ramos-Castillo, JU Reveles, RR Zope, R De Coss
The Journal of Physical Chemistry C 119 (15), 8402-8409, 2015
882015
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
RR Zope, Y Yamamoto, CM Diaz, T Baruah, JE Peralta, KA Jackson, ...
The Journal of Chemical Physics 151 (21), 214108, 2019
852019
Self-interaction error overbinds water clusters but cancels in structural energy differences
K Sharkas, K Wagle, B Santra, S Akter, RR Zope, T Baruah, KA Jackson, ...
Proceedings of the National Academy of Sciences 117 (21), 11283-11288, 2020
802020
Conformers of Al 13, Al 12 M, and Al 13 M (M= Cu, Ag, and Au) clusters and their energetics
RR Zope, T Baruah
Physical Review A 64 (5), 053202, 2001
802001
Boron fullerenes: from B 80 to hole doped boron sheets
RR Zope, T Baruah, KC Lau, AY Liu, MR Pederson, BI Dunlap
Physical Review B 79 (16), 161403, 2009
762009
Static dielectric response of icosahedral fullerenes from C 60 to C 2160 characterized by an all-electron density functional theory
RR Zope, T Baruah, MR Pederson, BI Dunlap
Physical Review B 77 (11), 115452, 2008
752008
Ti4- and Ni4-Doped Defective Graphene Nanoplatelets as Efficient Materials for Hydrogen Storage
CM Ramos-Castillo, JU Reveles, ME Cifuentes-Quintal, RR Zope, ...
The Journal of Physical Chemistry C 120 (9), 5001-5009, 2016
722016
Stretched or noded orbital densities and self-interaction correction in density functional theory
C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, ...
The Journal of chemical physics 150 (17), 174102, 2019
682019
Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages
RR Zope, T Baruah, MR Pederson, BI Dunlap
Chemical physics letters 393 (4-6), 300-304, 2004
662004
Vibrational stability and electronic structure of a B 80 fullerene
T Baruah, MR Pederson, RR Zope
Physical Review B 78 (4), 045408, 2008
652008
Electronic structure of fullerenelike cages and finite nanotubes of aluminum nitride
RR Zope, BI Dunlap
Physical Review B 72 (4), 045439, 2005
592005
Are hemispherical caps of boron–nitride nanotubes possible?
RR Zope, BI Dunlap
Chemical physics letters 386 (4-6), 403-407, 2004
592004
Are hemispherical caps of boron–nitride nanotubes possible?
RR Zope, BI Dunlap
Chemical physics letters 386 (4-6), 403-407, 2004
592004
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional
Y Yamamoto, CM Diaz, L Basurto, KA Jackson, T Baruah, RR Zope
The Journal of chemical physics 151 (15), 154105, 2019
572019
Temperature dependence of the polarizability of sodium clusters
SA Blundell, C Guet, RR Zope
Physical review letters 84 (21), 4826, 2000
562000
Charge transfer excited state energies by perturbative delta self consistent field method
T Baruah, M Olguin, RR Zope
The Journal of chemical physics 137 (8), 084316, 2012
532012
Efficient quantum-chemical geometry optimization and the structure of large icosahedral fullerenes
BI Dunlap, RR Zope
Chemical physics letters 422 (4-6), 451-454, 2006
522006
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory
AI Johnson, KPK Withanage, K Sharkas, Y Yamamoto, T Baruah, ...
The Journal of Chemical Physics 151 (17), 174106, 2019
482019
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