Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Ria Sinha Roy"'
Publikováno v:
Physical Chemistry Chemical Physics. 25:4710-4723
In the present study, the electronic structures of a series of binuclear sandwich complexes based on the cyclooctatetraene ligand M12(η8-C8H8)2M22 (M1 = Na, K and M2 = Ca, Mg) are studied theoretically.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c550bc017786580f6e56fbf419fcda8
https://doi.org/10.1039/d2cp04127h
https://doi.org/10.1039/d2cp04127h
Publikováno v:
Structural Chemistry. 34:539-551
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b33baed38a507c5df5185967273ee1e4
https://doi.org/10.1007/s11224-022-01989-x
https://doi.org/10.1007/s11224-022-01989-x
Publikováno v:
Journal of Molecular Modeling. 29
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::214867fa368d027d858c3daf62328465
https://doi.org/10.1007/s00894-023-05495-7
https://doi.org/10.1007/s00894-023-05495-7
Energetics and Spectroscopic Properties of Low‐lying CaC 6 H 2 Isomers: An Astrochemical Perspective
Autor:
Avik Ghosh, Soumadip Banerjee, Subhendu Sarkar, Tanay Debnath, Tamalika Ash, Ria Sinha Roy, Abhijit K. Das
Publikováno v:
SOUMADIP BANERJEE
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f708c05e6575a95679cb9b6bb29d96e2
https://doi.org/10.1002/slct.202200763
https://doi.org/10.1002/slct.202200763
Effect of complexant number on second hyperpolarizability of a series of diffuse electron system comprising aziridine (complexant) and alkaline earth metal dopnat (i.e. Be, Mg and Ca) are explored theoretically. For this, the number of the complexant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1dd70a3897fcf97d384a47e94853f484
https://doi.org/10.21203/rs.3.rs-1003297/v1
https://doi.org/10.21203/rs.3.rs-1003297/v1
Autor:
Prasanta K. Nandi, Ria Sinha Roy
Publikováno v:
Physical Chemistry Chemical Physics. 20:18744-18755
A new strategy to design new molecules based on a fused hydrocarbon ring system comprising a COT ring and two 5-membered rings has been proposed for the study of second order NLO properties. The four charge transferring groups -NR2 (R = H, Li, Na and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16ff5932529a52be704eb3706fea0d7e
https://doi.org/10.1039/c8cp00163d
https://doi.org/10.1039/c8cp00163d
Autor:
Ria Sinha Roy, Prasanta K. Nandi
Publikováno v:
RSC Advances. 5:103729-103738
A number of tetradehydrodinaphtho[10]annulene derivatives with varying charge transferring conduits between two naphthalene rings have been considered for the theoretical study of electronic structure and first hyperpolarizability. The BHHLYP, CAM-B3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::995bd143428b429be695fac00f2ab6e1
https://doi.org/10.1039/c5ra22615e
https://doi.org/10.1039/c5ra22615e
Publikováno v:
Journal of Molecular Modeling. 23
The original version of this article unfortunately contained a mistake. Schemes I and II were missing. These important components are given below.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1e07f9b23d47a47977585b8091ac12c4
https://doi.org/10.1007/s00894-017-3466-x
https://doi.org/10.1007/s00894-017-3466-x
Publikováno v:
Physical chemistry chemical physics : PCCP. 19(6)
This work is a revisit of the study of the electron correlation effect of lithium substitution on the second hyperpolarizability (106 a.u.) of acetylene, ethylene and benzene. The large quenching of mean second hyperpolarizability has been addressed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60b33b1f5fe0131d999bfb6febcd7033
https://pubmed.ncbi.nlm.nih.gov/28133649
https://pubmed.ncbi.nlm.nih.gov/28133649
Publikováno v:
Journal of molecular modeling. 23(3)
In the present investigation, the first hyperpolarizability of alkali and alkaline earth metal derivatives of cyclooctatetraene (COT) has been calculated using BHHLYP and CAM-B3LYP functional for 6-311++G(d,p), 6-311++G(3df,3pd), and aug-pc 2 basis s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d42680ce462b3f4eaafaff133f01535
https://pubmed.ncbi.nlm.nih.gov/28980010
https://pubmed.ncbi.nlm.nih.gov/28980010