Zobrazeno 1 - 10
of 108
pro vyhledávání: '"Rajendra R, Zope"'
Autor:
Priyanka B. Shukla, Prakash Mishra, Tunna Baruah, Rajendra R. Zope, Koblar A. Jackson, J. Karl Johnson
Publikováno v:
The Journal of Physical Chemistry A. 127:1750-1759
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fcc1e9a0218da60468edb42759462144
https://doi.org/10.1021/acs.jpca.2c07894
https://doi.org/10.1021/acs.jpca.2c07894
Autor:
Rubyann Olmos, Po-Hao Chang, Prakash Mishra, Rajendra R. Zope, Tunna Baruah, Yu Liu, Cedomir Petrovic, Srinivasa R. Singamaneni
Publikováno v:
The Journal of Physical Chemistry C.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::071114171e490f9a4107877ab3b6c189
https://doi.org/10.1021/acs.jpcc.3c01091
https://doi.org/10.1021/acs.jpcc.3c01091
Publikováno v:
The Journal of Chemical Physics. 158
Systems with weakly bound extra electrons impose great challenges to semilocal density functional approximations (DFAs), which suffer from self-interaction errors. Small ammonia clusters are one such example of weakly bound anions where the extra ele
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed6c9ca3c0180004255e345be4b5e0f5
https://doi.org/10.1063/5.0139728
https://doi.org/10.1063/5.0139728
Autor:
Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, Duyen B. Nguyen, Juan E. Peralta, Tunna Baruah, Rajendra R. Zope
Publikováno v:
The Journal of Physical Chemistry A. 126:1923-1935
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three {\em non-empirical} density fu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c5a8fd1806eba2fa9419540b63d36ab
https://doi.org/10.1021/acs.jpca.1c10354
https://doi.org/10.1021/acs.jpca.1c10354
Autor:
Jorge A. Vargas, Tunna Baruah, Sharmin Akter, Juan E. Peralta, Kamal Sharkas, Koblar A. Jackson, Rajendra R. Zope
Publikováno v:
Physical Chemistry Chemical Physics. 23:18678-18685
We examine the effect of removing self-interaction error (SIE) on the calculation of molecular polarizabilities in the local spin density (LSDA) and generalized gradient approximations (GGA). To this end, we utilize a database of 132 molecules taken
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ec4dd7f1aa8e5bf652e226b6110ca36
https://doi.org/10.1039/d0cp06512a
https://doi.org/10.1039/d0cp06512a
Autor:
Rubyann Olmos, Shamsul Alam, Po-Hao Chang, Kinjal Gandha, Ikenna C. Nlebedim, Andrew Cole, Fazel Tafti, Rajendra R. Zope, Srinivasa R. Singamaneni
The van der Waals class of materials offer an approach to two-dimensional magnetism as their spin fluctuations can be tuned upon exfoliation of layers. Moreover, it has recently been shown that spin-lattice coupling and long-range magnetic ordering c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::88e67cc4d23ac1a87e3adff782c1f934
http://arxiv.org/abs/2112.00233
http://arxiv.org/abs/2112.00233
Autor:
Tunna Baruah, Koblar A. Jackson, Yoh Yamamoto, Der‐You Kao, Sebastian Schwalbe, Jens Kortus, Rajendra R. Zope, Torsten Hahn, Kai Trepte, Kushantha Withanage, Juan E. Peralta
Publikováno v:
Journal of Computational Chemistry. 40:820-825
We derived, implemented, and thoroughly tested the complete analytic expression for atomic forces, consisting of the Hellmann-Feynman term and the Pulay correction, for the Fermi-Lowdin orbital self-interaction correction (FLO-SIC) method. Analytic f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::629330733a7438babd630c510dd8c925
https://doi.org/10.1002/jcc.25767
https://doi.org/10.1002/jcc.25767
Autor:
Nathan, Episcopo, Po-Hao, Chang, Thomas W, Heitmann, Kinley, Wangmo, James, McKamey Guthrie, Magdalena, Fitta, Ryan A, Klein, Narayan, Poudel, Krzysztof, Gofryk, Rajendra R, Zope, Craig M, Brown, Harikrishnan S, Nair
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 33(37)
Na
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a1f837f47e8cdd7617cd4b66821842ee
https://pubmed.ncbi.nlm.nih.gov/34171852
https://pubmed.ncbi.nlm.nih.gov/34171852
Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from benzene to pen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ccf0377daf3b58cab399049f541cbf83
http://arxiv.org/abs/2103.05063
http://arxiv.org/abs/2103.05063
Publikováno v:
The Journal of chemical physics. 154(8)
Most widely used density functional approximations suffer from self-interaction (SI) error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation of PZ-SIC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e08bbfefccab6b1d683706f34ab7c82b
https://pubmed.ncbi.nlm.nih.gov/33639752
https://pubmed.ncbi.nlm.nih.gov/33639752