Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Nalini D. Gurav"'
Publikováno v:
Physical Chemistry Chemical Physics. 24:15462-15473
Recently, we have developed and tested a method, based on the molecular tailoring approach (MTA-based) to directly estimate the individual hydrogen bond (HB) energies in molecular clusters. Application of this MTA-based method to large molecular clus
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e85a9d8ee7a4251827a0d1ced567f63
https://doi.org/10.1039/d2cp01663j
https://doi.org/10.1039/d2cp01663j
Publikováno v:
ChemPhysChem. 24
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e08cb7197f4daf55a952f821afbd3a0
https://doi.org/10.1002/cphc.202200784
https://doi.org/10.1002/cphc.202200784
Autor:
Apurba Nandi, Gabriel Laude, Subodh S. Khire, Nalini D. Gurav, Chen Qu, Riccardo Conte, Qi Yu, Shuhang Li, Paul L. Houston, Shridhar R. Gadre, Jeremy O. Richardson, Francesco A. Evangelista, Joel M. Bowman
Publikováno v:
Journal of the American Chemical Society, 145 (17)
Tropolone, a 15-atom cyclic molecule, has received much interest both experimentally and theoretically due to its H-transfer tunneling dynamics. An accurate theoretical description is challenging owing to the need to develop a high-level potential en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62648ed298f7cdfd2394bb5543c92177
Publikováno v:
The journal of physical chemistry. A. 126(8)
The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of efficient constru
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e73ab18029bb37ca957a56b75d78df6e
https://pubmed.ncbi.nlm.nih.gov/35170973
https://pubmed.ncbi.nlm.nih.gov/35170973
Publikováno v:
The journal of physical chemistry. A. 125(28)
There is no general method available for the estimation of individual intermolecular interaction energies in weakly bound molecular clusters, and such studies are limited only to the dimer. Recently, we proposed a molecular tailoring approach-based m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb2611f54b0c136e19baa8bc04c8c28d
https://pubmed.ncbi.nlm.nih.gov/34251827
https://pubmed.ncbi.nlm.nih.gov/34251827
Publikováno v:
Computational and Theoretical Chemistry. 1138:23-38
Theoretical analysis of optical absorption in the vacuum ultra-violet (VUV) region by single molecules placed in external electrostatic fields reveals characteristic absorption spectra completely at variance with their ‘zero-field’ counterparts c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8526ae93f2f9954184da32becbcc2f2a
https://doi.org/10.1016/j.comptc.2018.05.018
https://doi.org/10.1016/j.comptc.2018.05.018
Publikováno v:
The Journal of chemical physics. 145(7)
Response of polar molecules CH3OH and H2O2 and a non-polar molecule, CO2, as “guests” encapsulated in the dodecahedral water cage (H2O)20 “host,” to an external, perturbative electric field is investigated theoretically. We employ the hybrid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8aa9964b038c8c01bbb2a707ce61e32e
https://pubmed.ncbi.nlm.nih.gov/27544100
https://pubmed.ncbi.nlm.nih.gov/27544100
Publikováno v:
The Journal of chemical physics. 142(21)
For hydrogen-bonded neutral molecular clusters, response to an externally applied electric field can critically affect molecular cooperativity. In this light, response of dilute methanol-water admixtures to an external, perturbative electric field is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5386ea9ff8b5ed87c556a8c68dea1820
https://pubmed.ncbi.nlm.nih.gov/26049498
https://pubmed.ncbi.nlm.nih.gov/26049498