Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Rupayan Biswas"'
Publikováno v:
Journal of Chemical Sciences. 135
Autor:
K. Giri, L. González-Sánchez, Rupayan Biswas, E. Yurtsever, F. A. Gianturco, N. Sathyamurthy, U. Lourderaj, R. Wester
Publikováno v:
Journal of Physical Chemistry A
We report for the first time an accurate ab initio potential energy surface for the HeH+-H2system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point values are fitted using an artific
Autor:
K, Giri, L, González-Sánchez, Rupayan, Biswas, E, Yurtsever, F A, Gianturco, N, Sathyamurthy, U, Lourderaj, R, Wester
Publikováno v:
The journal of physical chemistry. A. 126(14)
We report for the first time an accurate ab initio potential energy surface for the HeH
Publikováno v:
Physical Chemistry Chemical Physics. 22:26562-26567
The commonly accepted mechanism of the nucleophilic aromatic substitution (SNAr) reaction has been found to be governed by the nature of the Meisenheimer structure on the potential energy surface. A stable Meisenheimer intermediate favors a stepwise
Publikováno v:
Resonance. 25:59-75
Machine learning has been applied to various fields and is envisaged as the technology of the future. We discuss here, the applications of machine learning methods to represent potential energy surfaces - an important aspect of chemical dynamics. We
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(45)
The commonly accepted mechanism of the nucleophilic aromatic substitution (SNAr) reaction has been found to be governed by the nature of the Meisenheimer structure on the potential energy surface. A stable Meisenheimer intermediate favors a stepwise