Computational study of non-linear optical and electrical properties of 1, 3-dinitropyrene
This study aims to explore the optoelectronic properties of a pyrene derivative 1, 3-
dinitropyrene using density functional theory to determine molecular electrostatic potential …
dinitropyrene using density functional theory to determine molecular electrostatic potential …
DFT and MD simulation investigation of favipiravir as an emerging antiviral option against viral protease (3CLpro) of SARS-CoV-2
P Yadav, M Rana, P Chowdhury - Journal of Molecular Structure, 2021 - Elsevier
As per date, around 20 million COVID-19 cases reported from across the globe due to a tiny
125 nm sized virus: SARS-CoV-2 which has created a pandemic and left an unforgettable …
125 nm sized virus: SARS-CoV-2 which has created a pandemic and left an unforgettable …
Influence of Adsorption of Gold and Silver Nanoclusters on Structural, Electronic, and Nonlinear optical properties of Pentacene-5, 12-dione: A DFT study
The present study deals with the investigation of the change in the hyperpolarizability of
Pentacene-2, 5-dione (PD) on the introduction of the gold (Au) and silver (Ag) nanoclusters …
Pentacene-2, 5-dione (PD) on the introduction of the gold (Au) and silver (Ag) nanoclusters …
Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in …
Clitoria ternatea is a flowering plant with promising medicinal plants with a wide variety of
active phytochemicals. The present study aimed at the computational investigation of the …
active phytochemicals. The present study aimed at the computational investigation of the …
Photovoltaic characteristics of organic heterocyclic 2, 9-dimethyl quinacridone in different solvents using DFT approach
In this work, efforts had been made to develop the photovoltaic utility of 2, 9-dimethyl
quinacridone (2, 9-DMQA) using density functional theory (DFT). Initially, the structural …
quinacridone (2, 9-DMQA) using density functional theory (DFT). Initially, the structural …
Quantum mechanical study of three aromatic bioactive fatty alcohol compounds with nonlinear optical and potential light harvesting properties
In the present work, Quantum mechanical properties of three different organic compounds
[(2S)-1-(4-nitrophenyl) pyrrolidin-2-yl] methanol (NPPM), 2-(Methyl (4-nitrophenyl) nitro) …
[(2S)-1-(4-nitrophenyl) pyrrolidin-2-yl] methanol (NPPM), 2-(Methyl (4-nitrophenyl) nitro) …
Theoretical study on spectral and optical properties of essential amino acids: a comparative study
In the present work, a theoretical study has been performed targeting essential amino acids
(EAA) Histidine, Isoleucine, Leucine, Lysine, Methionine, Phenylalanine, Threonine …
(EAA) Histidine, Isoleucine, Leucine, Lysine, Methionine, Phenylalanine, Threonine …
The inspiration and challenge for through-space charge transfer architecture: from thermally activated delayed fluorescence to non-linear optical properties
JT Ye, YQ Qiu - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Organic molecules consisting of electron donor (D) and electron acceptor (A) subunits linked
by π-conjugated bridges are promising building blocks for thermally activated delayed …
by π-conjugated bridges are promising building blocks for thermally activated delayed …
Two-photon absorption and optical limiting in 7-diethylamino-4-methyl coumarin
The combined experimental and computational spectroscopic calculations were performed
to analyze the nonlinear optical property of 7-diethylamino-4-methylcoumarin. The band gap …
to analyze the nonlinear optical property of 7-diethylamino-4-methylcoumarin. The band gap …
Investigation of the electronic and optical activity of halogen-substituted 2-nitrotoulene by density functional theory
The enhancement of Nonlinear optical (NLO) activity of the 2-nitrotoulene (2NT) after the
substitution of the halogens (F, Cl, Br, and I) at the para position of the benzene ring was …
substitution of the halogens (F, Cl, Br, and I) at the para position of the benzene ring was …