Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1 …
Naphthalene derivatives are heterocyclic compounds with significant applications in the
pharmaceutical and biomedical industries. Several spectroscopy methods, including FT-IR …
pharmaceutical and biomedical industries. Several spectroscopy methods, including FT-IR …
Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of imidazo [1, 2-a] pyridine-8-carboxylic …
Abstract Imidazo [1, 2-a] pyridine-8-carboxylic acid, an aromatic molecule, was examined in
the current investigation applying the DFT approach exercising 6–311++ G (d, p) as a …
the current investigation applying the DFT approach exercising 6–311++ G (d, p) as a …
Solvent–solute interactions, electronic properties, topological and biological explorations of 6-Bromo-7-methylimidazo [1, 2-a] pyridine
S Selvakumari, A Irfan, S Muthu - Journal of Molecular Liquids, 2023 - Elsevier
Abstract Theoretical studies of 6-Bromo-7-methylimidazo [1, 2-a] pyridine employing density
functional theory has been accomplished in this present work. The caption compound's …
functional theory has been accomplished in this present work. The caption compound's …
Green synthesis, spectroscopic investigation, quantum chemical and molecular docking studies of 3-methylisoxazolo [4, 5-b] pyridine
E Dhanalakshmi, P Rajesh, S Suresh… - Journal of Molecular …, 2024 - Elsevier
The present work, synthesized molecular compound of MIP from carbinol extract of
Hybanthus Enneaspermus by green synthesis method. The GC–MS analysis method has …
Hybanthus Enneaspermus by green synthesis method. The GC–MS analysis method has …
Self-Cleaning and Charge Transport Properties of Foils Coated with Acrylic Paint Containing TiO2 Nanoparticles
SJ Armaković, MM Savanović, MV Šiljegović, M Kisić… - Inorganics, 2024 - mdpi.com
The study comprehensively investigates the design and performance of self-cleaning
surfaces fabricated by coating aluminum foil with an acrylic paint matrix enriched with …
surfaces fabricated by coating aluminum foil with an acrylic paint matrix enriched with …
Importance of solvent roles in molecular, electronic and dynamical properties, thermodynamic quantities, Mulliken charges, reactive analysis and molecular docking of …
M Lawrence, P Rajesh, A Irfan, S Muthu - Journal of Molecular Liquids, 2023 - Elsevier
Abstract The 2-Bromo-1H-imidazole-4, 5-dicarbonitrile (2B1HID) molecule is studied by
quantum mechanical and vibrational spectroscopic methods. Atoms In Molecules (AIM) was …
quantum mechanical and vibrational spectroscopic methods. Atoms In Molecules (AIM) was …
[HTML][HTML] Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems
Bee alarm pheromones are essential molecules that are present in beehives when some
threats occur in the bee population. In this work, we have applied multilevel modeling …
threats occur in the bee population. In this work, we have applied multilevel modeling …
Solute solvent interaction study on 9, 9-dihydroxynanoic acid by DFT, IR, Raman, UV, MEP, quantum parameters and docking studies
Density functional quantum mechanical research yield a comprehensive theoretical
approach on the selected organic molecule of 9, 9-dihydroxynanoic acid. The DFT approach …
approach on the selected organic molecule of 9, 9-dihydroxynanoic acid. The DFT approach …
Experimental, computational investigations and biological evaluation on 1-(3-acetamidophenyl)-5-mercaptotetrazole-cytotoxicity MTT assay
D Benny, JC Prasana, JM Khaled, G Abbas… - Journal of Molecular …, 2023 - Elsevier
The current research is Experimental, Computational investigations and biological
evaluation on 1-(3-Acetamidophenyl)-5-mercaptotetrazole which is a tetrazole derivative …
evaluation on 1-(3-Acetamidophenyl)-5-mercaptotetrazole which is a tetrazole derivative …
[HTML][HTML] Experimental and theoretical insights into the photoinduced degradation of nadolol in the Danube River through catalytic oxidation with radical species
Our study provides valuable insights into the photoinduced degradation of nadolol in the
Danube River through catalytic oxidation with radicals. The presence of H 2 O 2 under UV …
Danube River through catalytic oxidation with radicals. The presence of H 2 O 2 under UV …