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Synthesis, characterization, molecular docking and network pharmacology of bioactive metallic sulfonamide-isatin ligands against promising drug targets
A series of sulfonamide and isatin based Schiff bases,(S 1) and (S 2), and their metal (Co
2+, Ni 2+, Cu 2+ and Zn 2+) complexes (1)-(8) were synthesized and characterized by …
2+, Ni 2+, Cu 2+ and Zn 2+) complexes (1)-(8) were synthesized and characterized by …
Enriching the compositional tailoring of NLO responsive dyes with diversity oriented electron acceptors as visible light harvesters: a DFT/TD-DFT approach
The end-capped modelling of non-fullerene acceptor (NFA) units have been performed onto
the structure of a dithiophene-based 6, 6′-di (thiophen-2-yl)-4, 4′-bipyrimidine (DTB) …
the structure of a dithiophene-based 6, 6′-di (thiophen-2-yl)-4, 4′-bipyrimidine (DTB) …
Correlating the charge density and structural fabrication of new organic dyes to create visible light harvesting materials with tunable NLO refining: insights from DFT
In this investigation, the new organic dyes (TDBR1–TDBR6) have been designed from a
moiety, namely thienobenzodithiophene (TDB), using the density functional theory (DFT) …
moiety, namely thienobenzodithiophene (TDB), using the density functional theory (DFT) …
Engineering of the central core on DBD-based materials with improved power-conversion efficiency by using the DFT approach
Develo** proficient organic solar cells with improved optoelectronic properties is still a
matter of concern. In the current study, with an aspiration to boost the optoelectronic …
matter of concern. In the current study, with an aspiration to boost the optoelectronic …
Structurally modulated D-π-DA(Semiconductor) anchoring dyes to enhance the tunable NLO response: a DFT/TDDFT quest for new photovoltaic materials
In this paper, we designed new dyes (D-1 to D-5) with anchoring groups to test their stability
for semiconductor surfaces with silyl unit as dye-sensitized solar cells (DSSCs). To …
for semiconductor surfaces with silyl unit as dye-sensitized solar cells (DSSCs). To …
Enhancing NLO performance by utilizing tyrian purple dye as donor moiety in organic DSSCs with end capped acceptors: a theoretical study
A series of new organic dyes (T1-T6) with nonfullerene acceptors have been theoretically
designed around the chemical structure of tyrian purple (T) natural dye. For their ground …
designed around the chemical structure of tyrian purple (T) natural dye. For their ground …
DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses
Context The organic solar cells (OSCs) are being developed with the goal of improving their
photovoltaic capabilities. Here, utilizing computational methods, six new nonfullerene …
photovoltaic capabilities. Here, utilizing computational methods, six new nonfullerene …
A DFT study on new photovoltaic dyes to investigate their NLO tuning at near infrared region (NIR) as pull–push effect by end capped acceptors
Throughout the opto-electronic devices industry, organic materials with considerable
nonlinear optical (NLO) capabilities are being used. By employing 4, 6-di (thiophen-2-yl) …
nonlinear optical (NLO) capabilities are being used. By employing 4, 6-di (thiophen-2-yl) …
Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors
Background The organic dyes with non-fullerene acceptors (NFAs) have aided in the
creation of competitive organic solar cells (OSCs) with long-term sustainability. A series of …
creation of competitive organic solar cells (OSCs) with long-term sustainability. A series of …
Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics
Context In this study, new visible light harvesting dyes (MBR1–MBR5) have been designed
as efficient materials with silyl based anchoring abilities on semiconducting units for future …
as efficient materials with silyl based anchoring abilities on semiconducting units for future …