Výsledky vyhledávání - "Ria Sinha Roy"

New kind of electride sandwich complexes based on the cyclooctatetraene ligand M12(η8-C8H8)2M22 (M1 = Na, K and M2 = Ca, Mg): a theoretical study

Autor: Ria Sinha Roy, Avik Ghosh, Soumadip Banerjee, Suniti Ghosh, Abhijit K. Das

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

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Unravelling the Effect of Complexant Number on Remarkably High Static and Dynamic Second Hyperpolarizability of Aziridine Based Diffuse Electron Systems: A Theoretical Study

Autor: Abhijit K. Das, Soumadip Banerjee, Avik Ghosh, Tamalika Ash, Ria Sinha Roy

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

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Electronic structure and large second-order non-linear optical property of COT derivatives – a theoretical exploration

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

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Exploring bridging effect on first hyperpolarizability

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

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Erratum to: First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals

Autor: Avijit Mondal, Prasanta K. Nandi, Ria Sinha Roy

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

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Successive lithiation of acetylene, ethylene and benzene: a comprehensive computational study of large static second hyperpolarizability

Autor: Avijit Mondal, Prasanta K. Nandi, Kaushik Hatua, Ria Sinha Roy

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

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First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals

Autor: Ria Sinha Roy, Prasanta K. Nandi, Avijit Mondal

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

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