Fluorescent azomethine by the condensation of sulfadiazine and 4-chlorobenzaldehyde in solution: synthesis, characterization, solvent interactions, electronic …
N Elangovan, S Sowrirajan, AYA Alzahrani… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The Schiff base was synthesized and characterized with Infrared, Raman, UV, fluorescence,
and NMR studies. The present work is theoretically investigated using DFT/WB97XD/cc …
and NMR studies. The present work is theoretically investigated using DFT/WB97XD/cc …
Unlocking the potential of ovalene: A dual-purpose sensor and drug enhancer
Abstract Utilizing the Density Functional Theory (DFT) and Time-dependent Density
Functional Theory (TD-DFT) with B3LYP-D3 and cam-B3LYP-D3 and 6-311G++ (d, p) basis …
Functional Theory (TD-DFT) with B3LYP-D3 and cam-B3LYP-D3 and 6-311G++ (d, p) basis …
Synthesis, structural characterization, DFT calculations, and molecular docking of a novel quinoline derivative
A novel quinoline derivative,(E)-N-phenyl-4-((quinoli-4-ylmethylene) amino) aniline (PQYA),
was synthesized using a previously reported approach with 80% yield. Single X-ray …
was synthesized using a previously reported approach with 80% yield. Single X-ray …
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 …
benzohydrazide (EMT) adsorbed on colloidal silver nanoparticles were studied using SERS …
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 …
nanoparticles. Density functional theory (DFT) calculations were used to determine the …
Photodegradation of bisphenol A by ZnS combined with H2O2: Evaluation of photocatalytic activity, reaction parameters, and DFT calculations
MMP Barros, KJC Almeida, MVS Conceição… - Journal of Molecular …, 2023 - Elsevier
Bisphenol A (BFA) is a synthetic emergent contaminant with wide industrial applications and
resistant to degradation by conventional treatment methods, which makes the use of …
resistant to degradation by conventional treatment methods, which makes the use of …
Surface adsorption of adenine on pristine and B/N/O/P-doped coronene as a biosensing substrate for DNA detection-DFT study
RA Kumar, SJ Al-Otaibi, YS Mary, YS Mary… - Journal of Molecular …, 2024 - Elsevier
Nucleobase detection is crucial for the exploration of specific nucleotide sequences.
Inspired by the recent realization of two dimensional nanomaterials as DNA detectors as …
Inspired by the recent realization of two dimensional nanomaterials as DNA detectors as …
Unveiling regularities of B12N12-X nanocages as a drug delivery vehicle for the nitrosourea: the influence of periods and groups
Y Zhang, Y Luo, L Tang, E Mingyan, J Hu - Journal of Molecular Liquids, 2024 - Elsevier
Cancer treatment has long been a topic of interest and the use of small molecule targeted
drugs has highlighted the potential of nanomaterials as carriers for reducing drug side …
drugs has highlighted the potential of nanomaterials as carriers for reducing drug side …
Spectroscopic studies of 5-fluoro-1H-pyrimidine-2, 4-dione adsorption on nanorings, solvent effects and SERS analysis
JS Al-Otaibi, YS Mary, YS Mary, N Acharjee… - Computational and …, 2022 - Elsevier
In this study, pristine C 12, Al 6 N 6, Al 6 P 6, B 6 N 6 and B 6 P 6 nanoclusters (NCs) were
used as platforms for the adsorption of 5-fluoro-1H-pyrimidine-2, 4-dione (FPD). The binding …
used as platforms for the adsorption of 5-fluoro-1H-pyrimidine-2, 4-dione (FPD). The binding …
The concentration dependent SERS studies of a bioactive 4-chlorobenzylidene derivative: Experimental and DFT investigations
In this work, the vibrational spectroscopy of the compound (E)-4-(tert-butyl)-Nˈ-(4-
chlorobenzylidene) benzyhydrazide (TCB), which was studied in conjunction with theoretical …
chlorobenzylidene) benzyhydrazide (TCB), which was studied in conjunction with theoretical …