Pharmaceutical cocrystals, salts and polymorphs: Advanced characterization techniques

E Pindelska, A Sokal, W Kolodziejski - Advanced drug delivery reviews, 2017 - Elsevier
The main goal of a novel drug development is to obtain it with optimal physiochemical,
pharmaceutical and biological properties. Pharmaceutical companies and scientists modify …

Structural insights, spectral, flourescence, Z-scan, CH… O/NH… O hydrogen bonding and AIM, RDG, ELF, LOL, FUKUI analysis, NLO activity of N-2 (Methoxy phenyl) …

MJ Pramila, DA Dhas, IH Joe, S Balachandran… - Journal of Molecular …, 2023 - Elsevier
Quantum chemical calculations of geometries and vibrational wavenumbers of N-2 (methoxy
phenyl) acetamide (N2MPA) in the ground state were carried out by using density functional …

Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties

YS Mary, YS Mary, S Armaković, SJ Armaković… - Journal of Molecular …, 2021 - Elsevier
Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of
antimicrobial bioactive (Z)-2-[5-(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3 …

DFT, SERS-concentration and solvent dependent and docking studies of a bioactive benzenesulfonamide derivative

YS Mary, YS Mary, M Krátký, J Vinsova… - Journal of Molecular …, 2021 - Elsevier
Spectroscopic analysis, DFT studies and surface enhanced Raman scattering (SERS) of
antimicrobial bioactive 4-[(5-tert-butyl) 2-hydroxybenzylidene] amino-N-(4, 6 …

TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase …

JS Al-Otaibi, YS Mary, YS Mary, M Krátký… - Journal of Molecular …, 2023 - Springer
Context Various concentrations of (E)-4-methoxy-N′-(2-(trifluoromethyl) benzylidene)
benzohydrazide (EMT) adsorbed on colloidal silver nanoparticles were studied using SERS …

DFT, molecular docking and SERS (concentration and solvent dependant) investigations of a methylisoxazole derivative with potential antimicrobial activity

YS Mary, YS Mary, M Krátký, J Vinsova… - Journal of Molecular …, 2021 - Elsevier
Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of
antimicrobial bioactive 4-[(2‑hydroxy-3, 5-diiodobenzylidene) amino]-N-(5-methylisoxazole …

FT-IR and FT-Raman investigation, quantum chemical analysis and molecular docking studies of 5-(4-Propan-2-yl) benzylidene)-2-[3-(4-chlorophenyl)-5 [4-(propan-2 …

K Venil, A Lakshmi, V Balachandran… - Journal of Molecular …, 2021 - Elsevier
Abstract The FT-IR and FT-Raman spectra of 5-(4-Propan-2-yl) benzylidene)-2-[3-(4-
chlorophenyl)-5 [4-(propan-2-yl) phenyl-4, 5-dihydro-1H-pyrazol-1-yl]-1, 3-thiazol-4 (5H) …

Synthesis and application of PDMS/OP-POSS membrane for the pervaporative recovery of n-butyl acetate and ethyl acetate from aqueous media

Y Liu, T Hu, J Zhao, L Lu, Y Muhammad, P Lan… - Journal of Membrane …, 2019 - Elsevier
Herein, octaphenyl-polyhedral oligomeric silsesquioxane (OP-POSS)/polydimethylsiloxane
(PDMS) hybrid membranes were prepared for the recovery of n-butyl acetate and ethyl …

DFT, TD-DFT and SERS analysis of a bioactive benzohydrazide's adsorption in silver hydrosols at various concentrations

JS Al-Otaibi, YS Mary, YS Mary, M Krátký… - Journal of Molecular …, 2023 - Elsevier
SERS was used to analyze the surface adsorption of a benzohydrazide derivative on silver
nanoparticles. Density functional theory (DFT) calculations were used to determine the …

Spectroscopic investigations, concentration dependent SERS, and molecular docking studies of a benzoic acid derivative

MC Gamberini, YS Mary, YS Mary, M Krátký… - … Acta Part A: Molecular …, 2021 - Elsevier
Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced
Raman scattering of 4-((3-bromo-5-chloro-2-hydroxybenzylidene) amino) benzoic acid …