Synthesis, solvent-solute interactions (polar and non-polar), spectroscopic insights, topological aspects, Fukui functions, molecular docking, ADME, and donor …
The favorite heteroatom-containing compound, 2-(trifluoromethyl) benzimidazole (2TFMBI),
was synthesized and experimentally characterized using spectroscopic techniques. Density …
was synthesized and experimentally characterized using spectroscopic techniques. Density …
Vibrational analysis, DFT computations of spectroscopic, non-covalent analysis with molecular docking and dynamic simulation of 2-amino-4, 6-dimethyl pyrimidine …
Vibration assignments were refined through the use of normal coordinate analysis (NCA),
one of several spectroscopic computations employed in extensive investigations into the …
one of several spectroscopic computations employed in extensive investigations into the …
A Multimode fluorescent sensor for sequential detection of Cu2+ and cysteine as well as pH sensor with real sample Applications: Extensive experimental and DFT …
Highly responsive and optically selective (E)-1-((4-phenoxyphenyl) diazenyl) naphthalen-2-
ol) sensor PDN with aggregation induced emission enhancement (AIEE) properties has …
ol) sensor PDN with aggregation induced emission enhancement (AIEE) properties has …
[HTML][HTML] Green synthesis of gadolinium-doped bismuth oxide nanoparticles: Exploring their biological and photocatalytic activities
M Prakash, HP Kavitha, S Arulmurugan… - Chemical Physics …, 2024 - Elsevier
Coldeniaprocumbens leaf extract assisted green synthesis of gadolinium-doped bismuth
oxide nanoparticles (Gd-Bi 2 O 3 NPs) was demonstrated. Electron microscopic analysis …
oxide nanoparticles (Gd-Bi 2 O 3 NPs) was demonstrated. Electron microscopic analysis …
Unveiling multifunctional inhibitors: holistic spectral, electronic and molecular characterization, coupled with biological profiling of substituted pyridine derivatives …
This study delves into the therapeutic potential of a molecule, 3-substituted phenyl-1-
(pyridine-4-carbonyl)-1H-pyrazole-4-carboxylic acid (PPP), for antimicrobial, antioxidant and …
(pyridine-4-carbonyl)-1H-pyrazole-4-carboxylic acid (PPP), for antimicrobial, antioxidant and …
A comprehensive analysis of the molecular packing in the crystal of (4-methoxyphenyl) methyl 4-(4-chlorophenyl)-1, 3-thiazole-2-carboxylate: insights of X-ray …
The novel thiazole derivative (4-methoxyphenyl) methyl 4-(4-chlorophenyl)-1, 3-thiazole-2-
carboxylate (w26) was synthesized by the condensation reaction (CR) and spectroscopically …
carboxylate (w26) was synthesized by the condensation reaction (CR) and spectroscopically …
Investigation on synthesized sulfonamide Schiff base with DFT approaches and in silico pharmacokinetic studies: Topological, NBO, and NLO analyses
The sulfonamide Schiff base (C 16 H 14 N 4 O 3 S) was successfully synthesized and
experimentally ascertained. The main purpose of this research is to investigate the geometry …
experimentally ascertained. The main purpose of this research is to investigate the geometry …
Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models
Nonlinear optical (NLO) materials are a distinctive class of materials due to their NLO
response and wide range of applications. We present a systematic quantum chemical study …
response and wide range of applications. We present a systematic quantum chemical study …
Transition metal doped dioxaporphyrin scaffold as an efficient electrocatalyst for hydrogen evolution reaction
The production of highly active and inexpensive electrocatalysts for the hydrogen evolution
process is a need of time to meet the high demands for sustainable and clean energy …
process is a need of time to meet the high demands for sustainable and clean energy …
Supramolecular structure, DFT calculation and vibrational characterization of melamin-1-ium oxalurate monohydrate
Crystallization from an aqueous solution of melamine with parabanic acid was taken in a
molar ratio of 1: 1 leads to the formation of melamin-1-ium oxalurate monohydrate (MOX) …
molar ratio of 1: 1 leads to the formation of melamin-1-ium oxalurate monohydrate (MOX) …