Exploring the ON/OFF nonlinear optical (NLO) response in tetracene-based chromophores: A DFT study on solvent and frequency-dependent NLO properties for …
S Nadeem, A Anwar, MU Khan, AU Hassan… - Journal of Molecular …, 2024 - Elsevier
Tetracene-based nonlinear optical (NLO) materials are an ambient field of interest in
optoelectronic technology. Inspired by this material, we theoretically designed DDA …
optoelectronic technology. Inspired by this material, we theoretically designed DDA …
Density functional study on the adsorption of 5-membered N-heterocycles on B/N/BN-doped graphene: coronene as a model system
B Saha, PK Bhattacharyya - ACS omega, 2018 - ACS Publications
Adsorption of seven 5-membered N-heterocycles on B/N/BN-doped graphene (with
coronene as a model system) has been studied using density functional theory (DFT). The …
coronene as a model system) has been studied using density functional theory (DFT). The …
Computational study of electron transport in halogen incorporated diindenotetracene compounds: crystal structure, charge transport and optoelectronic properties
The crystal structure, charge transport and optoelectronic properties of newly designed air-
stable halogenated diindenotetracene (DIT) based OSCs are reported in this article. The …
stable halogenated diindenotetracene (DIT) based OSCs are reported in this article. The …
Effect of electron‐withdrawing groups on photovoltaic performance of thiophene‐vinyl‐thiophene derivative and benzochalcogenadiazole based copolymers: A …
L Bhattacharya, SR Sahoo, S Sharma… - International Journal of …, 2019 - Wiley Online Library
We report a density functional theory study of the effect of electron‐withdrawing groups such
as–F,–CN,–NO2 on the geometrical, optoelectronic, intramolecular charge transfer (ICT) …
as–F,–CN,–NO2 on the geometrical, optoelectronic, intramolecular charge transfer (ICT) …
On the formation of sandwich and multidecker complexes via π⋯ π interaction: a DFT study
B Saha, R Deka, A Das, PK Bhattacharyya - New Journal of Chemistry, 2018 - pubs.rsc.org
The stability of sandwich and multidecker complexes of benzene bridged via inorganic π-
systems (N2/O2) was analyzed using density functional theory (DFT). Gas phase results …
systems (N2/O2) was analyzed using density functional theory (DFT). Gas phase results …
DFT Study on the Formation of Homo and Hetero dimers of BN‐doped Tetracyclic fused Aromatics via π⋯ π Stacking
B Saha, PK Bhattacharyya - ChemistrySelect, 2019 - Wiley Online Library
Computational study on the formation of 31 homo and hetero dimers of tetracyclic fused
aromatics (isomeric) viz. tetracene, chrysene and triphenylene via π⋯ π stacking is …
aromatics (isomeric) viz. tetracene, chrysene and triphenylene via π⋯ π stacking is …