S. Sakthivel

Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound

S. Sakthivel, T. Alagesan, S. Muthu et al. · Journal of Molecular Structure · 2017 · 99 citations

Natural Sciences, Chemistry, Medicinal Chemistry +13

Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochloride

V.S. Jeba Reeda, S. Sakthivel, P. Divya et al. · Journal of Molecular Structure · 2023 · 81 citations

Natural Sciences, Chemistry, Physics +17

Molecular structure, electronic properties, ESP map (polar aprotic and polar protic solvents), and topology investigations on 1-(tert‑Butoxycarbonyl)-3-piperidinecarboxylic acid- Anticancer therapeutic agent

S. Janani, Hemamalini Rajagopal, S. Sakthivel et al. · Journal of Molecular Structure · 2022 · 31 citations

Pharmacy, Chemistry, Medicinal Chemistry +17

Non-covalent interaction, adsorption characteristics and solvent effect of procainamide anti-arrhythmias drug on silver and gold loaded silica surfaces: SERS spectroscopy, density functional theory and molecular docking investigations

V. Vetrivelan, S. Sakthivel, S. Muthu et al. · RSC Advances · 2023 · 29 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +17

Synthesis, Spectroscopic, Molecular Docking and inhibitory activity of 6-Bromo-2-(4-chlorophenyl)-1H-benzimidazole- a DFT approach

G.S. Fasiuddin, F. Liakath Ali Khan, S. Sakthivel et al. · Journal of Molecular Structure · 2022 · 21 citations

Pharmacy, Chemistry, Medicinal Chemistry +14