Spectroscopic (FT–IR, FT–Raman, UV–Vis) analysis, conformational, HOMO-LUMO, NBO and NLO calculations on monomeric and dimeric structures of 4 …

A Eşme, SG Sağdınç - Journal of Molecular Structure, 2017 - Elsevier
In this study, the Fourier transform infrared (FT–IR) and Fourier transform Raman (FT–
Raman) spectra of 4–pyridazinecarboxylic acid (4PCA) in solid phase were recorded and …

Adsorption of adipic acid in Al/BN/P nanocages: DFT investigations

JS Al-Otaibi, YS Mary, YS Mary… - Journal of Molecular …, 2021 - Springer
Drug delivery clusters based on nanocages recently have been the most capable to study.
Adipic acid (ADPA) interaction mechanism over nanocages of X (Al/B) 12Y (N/P) 12 was …

Utilization of doped/undoped graphene quantum dots for ultrasensitive detection of duphaston, a SERS platform

YS Mary, YS Mary - Spectrochimica Acta Part A: Molecular and …, 2021 - Elsevier
Recently nanocluster based drug delivery systems have become the most skillful to study.
Interaction mechanism of duphaston (DPH) over graphene (G), carboxyl substituted …

DFT computational study towards investigating psychotropic drugs, promazine and trifluoperazine adsorption on graphene, fullerene and carbon cyclic ring …

AH Almuqrin, JS Al-Otaibi, YS Mary, YS Mary - Spectrochimica Acta Part A …, 2021 - Elsevier
Detection and qualification process related to impurities assume importance in
pharmacological drug development programmes and the present article gives the structural …

Facile synthesis and DFT analysis of novel thiazole-based hydrazones: an experimental and theoretical perspective

M Haroon, T Akhtar, Q Shaikh, H Mehmood… - ACS …, 2023 - ACS Publications
Hydrazone compounds with remarkable nonlinear optical (NLO) properties were found with
vast applications due to their cost-effective synthesis and greater stability. Therefore, we …

Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, reduced density gradient and nonlinear optical investigation on (E)-N'-(4 …

O Kourat, A Djafri, N Benhalima, Y Megrouss… - Journal of Molecular …, 2020 - Elsevier
Abstract In this work,(E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide
monohydrate (NBQA) crystal was synthesized and its structural characterization was carried …

Computational study of furosemide-piperazine (FS–PZ) and 2, 3, 5, 6-tetramethylpyrazine (FS-TP) co-crystals

Z Ullh, JS Al-Otaibi, YS Mary, HW Kwon - Journal of Molecular Liquids, 2022 - Elsevier
Co-crystals are well-known for their applications in pharmaceutical chemistry. In this current
manuscript, we have conducted a DFT analysis of two Co-Crystals of furosemide with …

Theoretical model study of adsorbed antimalarial-graphene dimers: doping effects, photophysical parameters, intermolecular interactions, edge adsorption, and SERS

Z Ullah, PM Sonawane, YS Mary, YS Mary… - Journal of …, 2022 - Taylor & Francis
Future diagnostics and therapy applications are in part riding on the discovery and
implementation of new optical techniques and strategies (which often derive from dyads) for …

Molecular structures, spectroscopic (FT–IR, NMR, UV) studies, NBO analysis and NLO properties for tautomeric forms of 1, 3-dimethyl-5-(phenylazo)-6-aminouracil by …

A Eşme, SG Sağdınç - Spectrochimica Acta Part A: Molecular and …, 2018 - Elsevier
The equilibrium geometry, nuclear magnetic resonance (NMR) and UV–Vis analysis, and
vibrational frequencies for the azo and hydrazone isomers of 1, 3-dimethyl-5-(phenylazo)-6 …

Conformational analysis and DFT investigations of two triazole derivatives and its halogenated substitution by using spectroscopy, AIM and molecular docking

VS Kumar, YS Mary, YS Mary, G Serdaroğlu… - Chemical Data …, 2021 - Elsevier
[(E)-(4-Hydroxybenzylidene) amino]-3-(4-chlorobenzyl)-1H-1, 2, 4-triazole-5 (4H)-thione
(HTH) and 4-[(E)-(4-Hydroxybenzylidene) amino]-3-(2-chlorobenzyl)-1H-1, 2, 4-triazole-5 …