Application of deep neural network learning in composites design

Y Wang, C Soutis, D Ando, Y Sutou… - European Journal of …, 2022 - Taylor & Francis
A timely review is presented on artificial intelligence (AI) and, more specifically, deep
learning, which is a subfield of machine learning (ML), applied to the design and behaviour …

Influence of azo-based donor modifications on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration

I Shafiq, I Amanat, M Khalid, MA Asghar, R Baby… - Synthetic Metals, 2023 - Elsevier
Organic heterocyclic fused ring compounds possess remarkable nonlinear optical (NLO)
amplitude, are potentially employed in optical computing and nano-photonics. Herein …

Synthesis, characterization, and DFT study of linear and non-linear optical properties of some novel thieno [2, 3-b] thiophene azo dye derivatives

EK Shokr, MS Kamel, H Abdel-Ghany… - Materials Chemistry and …, 2022 - Elsevier
Abstract Some novel thieno [2, 3-b] thiophene-2, 5-dicarbonitrile derivatives namely; 3, 4-bis
(2-hydroxynaphthalen-1-yl) diazenyl) thieno [2, 3-b] thiophene-2, 5-dicarbonitrile, 3, 4-bis (4 …

Synthesis, molecular modeling study, and quantum-chemical-based investigations of isoindoline-1, 3-diones as antimycobacterial agents

I Ahmad, RH Pawara, RT Girase, AY Pathan… - ACS …, 2022 - ACS Publications
The condensation of phthalic anhydride afforded structurally modified isoindoline-1, 3-dione
derivatives with selected amino-containing compounds. The title compounds (2–30) have …

Computational investigation of bioactive 2, 3-diaryl quinolines using DFT method: FT-IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical …

S Janeoo, A Saroa, R Kumar, H Kaur - Journal of Molecular Structure, 2022 - Elsevier
Quinoline derivatives are widely utilized in a variety of applications, including medicine and
materials. In this work our previously developed bioactive fluorine-containing 2, 3 …

Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications …

MU Khan, F Shafiq, MRSA Janjua, M Khalid… - … of Photochemistry and …, 2024 - Elsevier
Abstract Seven benzo [1, 2-b: 4, 5-b′] dithiophene (BDT) based novel donor (D1-D7)
molecules with A-π-D-π-A configuration are investigated by DFT and TD-DFT methods and …

Quantum chemical designing of indolo [3, 2, 1-jk] carbazole-based dyes for highly efficient nonlinear optical properties

MU Khan, M Ibrahim, M Khalid, S Jamil… - Chemical Physics …, 2019 - Elsevier
In this work, we designed series of indolo [3, 2, 1-jk] carbazole based donor-π-acceptor
organic dyes S1-S8 by modifying the π-bridge of experimentally synthesized dye IC-2 in …

Synthesis, structural, and intriguing electronic properties of symmetrical bis-aryl-α, β-unsaturated ketone derivatives

A Ali, M Ashfaq, ZU Din, M Ibrahim, M Khalid… - ACS …, 2022 - ACS Publications
Three symmetrical bis-aryl-α, β-unsaturated ketone derivatives, 2, 6-di ((E)-benzylidene)-
cyclohexan-1-one (DBC), 2, 6-bis ((E)-4-chlorobenzylidene) cyclohexan-1-one (BCC), and …

Molecular structure spectroscopic Elucidation, IEFPCM solvation (UV–Vis, MEP, FMO, NBO, NLO), molecular docking and biological assessment studies of lepidine (4 …

A Saral, P Sudha, S Muthu, S Sevvanthi… - Journal of Molecular …, 2022 - Elsevier
Quinoline compounds have attracted the curiosity of chemists due to their fascinating
biological potential. In the present study, the molecule 4-methylquinoline or lepidine is …

[HTML][HTML] Structural, spectroscopic, FMOs, and non-linear optical properties exploration of three thiacaix (4) arenes derivatives

A Abdou, OA Omran, A Nafady, IS Antipin - Arabian journal of chemistry, 2022 - Elsevier
Computational exploration has been carried out on three p-tertbutylthiacalix [4] arene
derivatives, namely cone (a), partial-cone (b), and 1, 3-alternate (c). These three compounds …