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 …
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 …
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 …
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 …
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
Hydrazone compounds with remarkable nonlinear optical (NLO) properties were found with
vast applications due to their cost-effective synthesis and greater stability. Therefore, we …
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 …
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
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 …
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
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 …
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 …
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 …
(HTH) and 4-[(E)-(4-Hydroxybenzylidene) amino]-3-(2-chlorobenzyl)-1H-1, 2, 4-triazole-5 …