First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based …
Now a days, researchers are constantly doing efforts to upgrade the performance of solar
based devices with the aim of increasing the role of photovoltaic materials in modern hi-tech …
based devices with the aim of increasing the role of photovoltaic materials in modern hi-tech …
Linear and nonlinear optical responses of nitrobenzofurazan-sulfide derivatives: DFT-QTAIM investigation on twisted intramolecular charge transfer
B Abdelaziz, I Chérif, B Gassoumi… - The Journal of …, 2023 - ACS Publications
In this study, we report on the green fluorescence exhibited by nitrobenzofurazan-sulfide
derivatives (NBD-S i, i= 1–4). The optical responses of these studied compounds in a polar …
derivatives (NBD-S i, i= 1–4). The optical responses of these studied compounds in a polar …
[HTML][HTML] Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic …
Keeping in view, the recent energy conditions and contribution of non-fullerene acceptors
(NFAs) towards organic solar cells (OSCs), a series of NFAs (D1-D9) was designed. The …
(NFAs) towards organic solar cells (OSCs), a series of NFAs (D1-D9) was designed. The …
Green synthesis of chromonyl chalcone and pyrazoline as potential antimicrobial agents–DFT, molecular docking and antimicrobial studies
The synthesis of biologically important chromonyl chalcone and pyrazoline derivative, via an
impressive as well as an eco-friendly green approach, using LaCl 3/nano SiO 2 catalyst …
impressive as well as an eco-friendly green approach, using LaCl 3/nano SiO 2 catalyst …
Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach
Triazoles, nitrogen-containing heterocycles, have gained attention for their applications in
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …
[HTML][HTML] A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores
The quantum chemical calculations are executed for a series of designed carbazole-based
oligothiophene systems (CPTR1 and CPTD2-CPTD8) having D 1-π 1-D 2-π 2-A …
oligothiophene systems (CPTR1 and CPTD2-CPTD8) having D 1-π 1-D 2-π 2-A …
Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine
Herein, an integral approach has been made towards the exploration of electronic and
structural parameters of four synthesized (DMA with an A–π–A configuration and DMM …
structural parameters of four synthesized (DMA with an A–π–A configuration and DMM …
Facile synthesis and DFT analysis of novel thiazole-based hydrazones: an experimental and theoretical perspective
Hydrazone compounds with remarkable nonlinear optical (NLO) properties were found with
vast applications due to their cost-effective synthesis and greater stability. Therefore, we …
vast applications due to their cost-effective synthesis and greater stability. Therefore, we …
Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo [d] imidazole-6-carboxylates
Herein, a series of N-1-sulfonyl substituted derivatives of 2-substituted benzimidazoles (2a–
2e) were designed and synthesized via structural tailoring of the acceptor part of donor− π …
2e) were designed and synthesized via structural tailoring of the acceptor part of donor− π …
Effect of different end-capped donor moieties on non-fullerenes based non-covalently fused-ring derivatives for achieving high-performance NLO properties
A series of derivatives (DOCD2–DOCD6) with D–π–A configuration was designed by
substituting various efficient donor moieties via the structural tailoring of o-DOC6-2F …
substituting various efficient donor moieties via the structural tailoring of o-DOC6-2F …