Zobrazeno 1 - 10
of 122
pro vyhledávání: '"Tunna, Baruah"'
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
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations, due to delo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50cb8eeda06b4d57f0bab0ee89570b44
http://arxiv.org/abs/2211.03935
http://arxiv.org/abs/2211.03935
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:
Tunna Baruah, Gloria I. Cárdenas-Jirón, Nicolás Montenegro-Pohlhammer, Yoh Yamamoto, Merlys Borges-Martínez
Publikováno v:
The Journal of Physical Chemistry C. 124:12968-12981
In the present work, we theoretically investigate the push–pull effect in new dyads of chromophores formed by substituted Zn(II) porphyrin (P) and squaraine (SQ) that could be potential components ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b7a76cbfc221680704bf9b2fae88f24f
https://doi.org/10.1021/acs.jpcc.0c02865
https://doi.org/10.1021/acs.jpcc.0c02865
Publikováno v:
The Journal of chemical physics. 156(1)
We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys. Rev. B, {\bf 23}, 5048 (1981)] self-interaction-correction (PZSIC), a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::265b8673589ec6665ba7abce8a12870c
https://pubmed.ncbi.nlm.nih.gov/34998352
https://pubmed.ncbi.nlm.nih.gov/34998352
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0be5aba76eea1df6db670d6ae4317fb
Autor:
Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, Koblar A. Jackson
Publikováno v:
The Journal of Chemical Physics. 158:084101
A new algorithm based on a rigorous theorem and quantum data computationally mined from element 118 guarantees automated construction of initial Fermi–Löwdin-Orbital (FLO) starting points for all elements in the Periodic Table. It defines a means
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::81223669db0528c21b6eaf25c0354f02
https://doi.org/10.1063/5.0135089
https://doi.org/10.1063/5.0135089