Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties
Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of
antimicrobial bioactive (Z)-2-[5-(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3 …
antimicrobial bioactive (Z)-2-[5-(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3 …
Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound
The manuscript presents the synthesis and detailed spectral calculations of a new
azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3 …
azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3 …
Two neoteric pyrazole compounds as potential anti-cancer agents: synthesis, electronic structure, physico-chemical properties and docking analysis
Abstract The pyrazole derivatives,(E)-4-(2-(3-chlorophenyl) hydrazono)-5-methyl-2, 4-
dihydro-3H-pyrazol-3-one (CPHMP) and 4-(2-(2, 4, 5-trichlorophenyl) hydrazinyl)-2, 4 …
dihydro-3H-pyrazol-3-one (CPHMP) and 4-(2-(2, 4, 5-trichlorophenyl) hydrazinyl)-2, 4 …
Spectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene
Spectroscopic analysis and different quantum mechanical studies of four phramaceutically
active flavanoid compounds, 5, 7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one …
active flavanoid compounds, 5, 7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one …
A foundational theoreticalAl12E12(E = N, P) adsorption and quinolone docking study: cage–quinolone pairs, optics and possible therapeutic and diagnostic …
Abstract This combined Al12 E 12 (E= N, P) surface adsorption and docking study describes
the new possibility of prospective potential probing (photophysical/optical) and therapy …
the new possibility of prospective potential probing (photophysical/optical) and therapy …
Synthesis, characterization and biological investigation of glycine-based sulfonamide derivative and its complex: Vibration assignment, HOMO–LUMO analysis, MEP …
P Shafieyoon, E Mehdipour, YS Mary - Journal of Molecular Structure, 2019 - Elsevier
A combined experimental and theoretical investigation has been reported on N-(glycine)-
para styrene sulfonamide (abbreviated as GSS). The GSS and its complex were synthesized …
para styrene sulfonamide (abbreviated as GSS). The GSS and its complex were synthesized …
Adsorption behavior and solvent effects of an adamantane-triazole derivative on metal clusters–DFT simulation studies
Abstract Adsorption of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl) methyl]-1H-1,
2, 4-triazole-5 (4H)-thione (APT) with metal clusters are reported theoretically. APT is found …
2, 4-triazole-5 (4H)-thione (APT) with metal clusters are reported theoretically. APT is found …
Spectroscopic, quantum mechanical studies, ligand protein interactions and photovoltaic efficiency modeling of some bioactive benzothiazolinone acetamide analogs
In the present work, the molecules, N-(4-chlorophenyl)-2-[6-(benzoyl)-2-benzothiazolinone-
3-yl] acetamide (CBBA), N-(6-methyl-2-pyridyl)-2-[6-(2-chlorobenzoyl)-2-benzothiazolinone …
3-yl] acetamide (CBBA), N-(6-methyl-2-pyridyl)-2-[6-(2-chlorobenzoyl)-2-benzothiazolinone …
Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3, 4-dichlorophenyl) thiourea
A Bielenica, S Beegum, YS Mary, YS Mary… - Journal of Molecular …, 2020 - Elsevier
This manuscript presents the computational and experimental studies of a new thiourea
derivative 1-(4-chloro-3-nitrophenyl)-3-(3, 4-dichlorophenyl) thiourea (CNDCT). Scaled …
derivative 1-(4-chloro-3-nitrophenyl)-3-(3, 4-dichlorophenyl) thiourea (CNDCT). Scaled …
Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity
Investigation of the adsorption properties croconic acid (CCA) with metal clusters (mC: Ag,
Au and Cu) are reported using DFT method. CCA is found to form stable cluster with …
Au and Cu) are reported using DFT method. CCA is found to form stable cluster with …