Spectroscopic characterization (IR, UV-Vis), and HOMO-LUMO, MEP, NLO, NBO analysis and the antifungal activity for 4-bromo-N-(2-nitrophenyl) benzamide; using …
In this study, the density functional theory was used to explore the spectral and electronic
properties of the title molecule, as well as a molecular docking technique to evaluate its …
properties of the title molecule, as well as a molecular docking technique to evaluate its …
Theoretical investigation of supramolecular hydrogen-bonded choline chloride-based deep eutectic solvents using density functional theory
The structural properties of choline chloride-based deep eutectic solvents (DESs) are
investigated using the molecular dynamics simulations approach. The effect of different …
investigated using the molecular dynamics simulations approach. The effect of different …
Efficient synthesis, spectroscopic characterization, and nonlinear optical properties of novel salicylaldehyde-based thiosemicarbazones: experimental and theoretical …
Currently, we reported the synthesis of six novel salicylaldehyde-based thiosemicarbazones
(BHCT1–HBCT6) via condensation of salicylaldehyde with respective thiosemicarbazide …
(BHCT1–HBCT6) via condensation of salicylaldehyde with respective thiosemicarbazide …
Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell
Q ul Ain, RA Shehzad, U Yaqoob, A Sharif… - Computational and …, 2021 - Elsevier
To enhance the charge transfer properties in organic materials, four π-conjugated donor
compounds, namely DR3TBDTC-M1, DR3TBDTC-M2, DR3TBDTC-M3, and DR3TBDTC-M4 …
compounds, namely DR3TBDTC-M1, DR3TBDTC-M2, DR3TBDTC-M3, and DR3TBDTC-M4 …
Acid catalyzed one-pot approach towards the synthesis of curcuminoid systems: unsymmetrical diarylidene cycloalkanones, exploration of their single crystals, optical …
In the present study crystalline unsymmetrical diarylidene ketone derivatives BNTP and
BDBC have been prepared by two sequential acid catalyzed aldol condensation reactions in …
BDBC have been prepared by two sequential acid catalyzed aldol condensation reactions in …
Synthesis, crystal structure, Hirshfeld surface analysis, DNA binding, optical and nonlinear optical properties of Schiff bases derived from o-aminophenol
The current work focuses on the synthesis of the two new Schiff base ligands derived from o-
aminophenol named 2-[(E)-(3-chlorophenyl) methylidene] amino-phenol (2AP3Cl) and 4 …
aminophenol named 2-[(E)-(3-chlorophenyl) methylidene] amino-phenol (2AP3Cl) and 4 …
Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4)
In this study, pure and superhalogen doped gC 3 N 4 clusters are computed with the CAM-
B3LYP method of DFT to investigate the electronic and optical properties. Single Al 7@ gC 3 …
B3LYP method of DFT to investigate the electronic and optical properties. Single Al 7@ gC 3 …
DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties
In the current study, optical and nonlinear optical (NLO) properties of B 12 N 12 doped with
superhalogen (AlF4) have been investigated using density functional theory (DFT) …
superhalogen (AlF4) have been investigated using density functional theory (DFT) …
Single-crystal investigation, Hirshfeld surface analysis, and DFT study of third-order NLO properties of unsymmetrical acyl thiourea derivatives
In the current research work, unsymmetrical acyl thiourea derivatives, 4-((3-
benzoylthioureido) methyl) cyclohexane-1-carboxylic acid (BTCC) and methyl 2-(3 …
benzoylthioureido) methyl) cyclohexane-1-carboxylic acid (BTCC) and methyl 2-(3 …
[HTML][HTML] Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds …
I Shafiq, M Khalid, AAC Braga, Z Tariq… - Journal of Molecular …, 2024 - Elsevier
Currently, fullerene-free organic chromophores find widespread use in the endeavor to
enhance the efficacy of NLO materials. Considering the significance of NF organic systems …
enhance the efficacy of NLO materials. Considering the significance of NF organic systems …