Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR, FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and …
MH Rahuman, S Muthu, BR Raajaraman, M Raja… - Heliyon, 2020 - cell.com
Extensive quantum chemical calculation have been carried out to investigate the Fourier
Transform Infrared (FT-IR), Fourier Transform Raman (FT-RAMAN) and Nuclear magnetic …
Transform Infrared (FT-IR), Fourier Transform Raman (FT-RAMAN) and Nuclear magnetic …
Diaminoalkanes functionalized graphene oxide as corrosion inhibitors against carbon steel corrosion in simulated oil/gas well acidizing environment
TA Saleh, K Haruna, B Alharbi - Journal of Colloid and Interface Science, 2023 - Elsevier
Experimental weight loss and electrochemical measurements were used at ambient and
high temperatures to evaluate the corrosion inhibition efficacies of diaminodecane …
high temperatures to evaluate the corrosion inhibition efficacies of diaminodecane …
The inhibition performance of diaminoalkanes functionalized GOs against carbon steel corrosion in 15% HCl environment
K Haruna, TA Saleh - Chemical Engineering Journal, 2022 - Elsevier
The corrosion inhibition performance of the synthesized diaminohexane modified graphene
oxide (DAH-GO) and diaminooctane modified graphene oxide (DAO-GO) was investigated …
oxide (DAH-GO) and diaminooctane modified graphene oxide (DAO-GO) was investigated …
Deciphering the electrochemical sensing capability of novel Ga 12 As 12 nanocluster towards chemical warfare phosgene gas: insights from DFT
The applications of 3D inorganic nanomaterials in environmental and agriculture monitoring
have been exploited continuously; however, the utilization of semiconductor nanoclusters …
have been exploited continuously; however, the utilization of semiconductor nanoclusters …
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 …
Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential
YS Mary, PB Miniyar, YS Mary, KS Resmi… - Journal of Molecular …, 2018 - Elsevier
Local reactivity properties and potential for application in new pharmaceutical compounds
have been addressed for the three newly synthetized oxadiazole derivatives (2-(5-(2 …
have been addressed for the three newly synthetized oxadiazole derivatives (2-(5-(2 …
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 …
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 …
Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS …
The scientific community is continuously working to discover drug candidates against
potential targets of SARS-CoV-2, but effective treatment has not been discovered yet. The …
potential targets of SARS-CoV-2, but effective treatment has not been discovered yet. The …
Comprehensive quantum mechanical studies on three bioactive anastrozole based triazole analogues and their SERS active graphene complex
JS Al-Otaibi, AH Almuqrin, YS Mary, YS Mary - Journal of Molecular …, 2020 - Elsevier
Abstract Three triazole derivatives, 2-[3-(2-cyanopropan-2-yl)-5-(1, 2, 4-triazol-1-ylmethyl)
phenyl]-2-methylpropanenitrile (anastrozole)(TR1), 3-amino-1-benzyl-5-phenyl-1H-1, 2, 4 …
phenyl]-2-methylpropanenitrile (anastrozole)(TR1), 3-amino-1-benzyl-5-phenyl-1H-1, 2, 4 …