| Spectroscopic (FT-IR, FT-Raman, UV–Vis and NMR) and computational (DFT, MESP, NBO, NCI, LOL, ELF, RDG and QTAIM) profiling of 5‑chloro-2‑hydroxy-3-methoxybenzaldehyde: a … AR Kumar, L Ilavarasan, GPS Mol, S Selvaraj, M Azam, P Jayaprakash, ... Journal of Molecular Structure 1298, 136974, 2024 | 36 | 2024 |
| Comparison of spectroscopic, structural, and molecular docking studies of 5-nitro-2-fluoroaniline and 2-nitro-5-fluoroaniline: An attempt on fluoroaniline isomers AR Kumar, S Selvaraj, P Anthoniammal, RJ Ramalingam, R Balu, ... Journal of Fluorine Chemistry 270, 110167, 2023 | 27 | 2023 |
| Structural activity, fungicidal activity and molecular dynamics simulation of certain triphenyl methyl imidazole derivatives by experimental and computational spectroscopic … GPS Mol, D Aruldhas, IH Joe, S Balachandran, AR Anuf, J George, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 212, 105-120, 2019 | 24 | 2019 |
| Synthesis, solvent-solute interactions (polar and non-polar), spectroscopic insights, topological aspects, Fukui functions, molecular docking, ADME, and donor-acceptor … AR Kumar, S Selvaraj, GPS Mol, M Selvaraj, L Ilavarasan, SK Pandey, ... Journal of Molecular Liquids 393, 123661, 2024 | 21 | 2024 |
| Spectroscopic investigation, fungicidal activity and molecular dynamics simulation on benzimidazol-2-yl carbamate derivatives GPS Mol, D Aruldhas, IH Joe, S Balachandran, AR Anuf, J George Journal of Molecular Structure 1176, 226-237, 2019 | 17 | 2019 |
| Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent AR Kumar, S Selvaraj, M Azam, GPS Mol, N Kanagathara, M Alam, ... ACS Omega, 2023 | 15 | 2023 |
| Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions … AR Kumar, S Selvaraj, P Rajkumar, J Dhanalakshmi, M Kumar, ... Chemical Physics Impact 8, 100443, 2024 | 14 | 2024 |
| In silico studies on the molecular geometry, FMO, mulliken charges, MESP, ADME and molecular docking prediction of pyrogallol carboxaldehydes as potential anti-tumour agents AR Kumara, CS Selvib, S Selvarajc, GPS Mold, P Jayaprakashe Phys. Chem. Res. 12 (2), 305-320, 2024 | 13 | 2024 |
| Structural activity (monomer and dimer), spectroscopic analysis, chemical reactivity, fungicidal activity and molecular dynamics simulation of phenyl benzamide fungicides: a … GPS Mol, D Aruldhas, IH Joe, S Balachandran, AR Anuf, J George Journal of Molecular Structure 1193, 24-44, 2019 | 13 | 2019 |
| Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl GPS Mol, D Aruldhas, IH Joe Heliyon 8 (11), 2022 | 12 | 2022 |
| Comparison of spectroscopic, structural, and molecular docking studies of 5-nitro-2-fluoroaniline and 2-nitro-5-fluoroaniline: An attempt on fluoroaniline isomers A Ram Kumar, S Selvaraj, P Anthoniammal, R Jothi Ramalingam, R Balu, ... Journal of Fluorine Chemistry 270, 110167, 2023 | 8 | 2023 |
| Experimental and theoretical spectroscopic analysis, chemical reactivity and fungicidal activity study on benalaxyl along with quantum chemical computation on metalaxyl and … GPS Mol, D Aruldhas, IH Joe, S Balachandran Chemical Data Collections 17, 370-393, 2018 | 8 | 2018 |
| Modeling the structural and reactivity properties of capsaicin [(E)-N-[(4-hydroxy-3-methoxyphenyl) methyl]-8-methylnon-6-enamide] wavefunction-dependent properties … GPS Mol, D Aruldhas, IH Joe, S Selvaraj, AG Nadh Journal of Molecular Structure 1304, 137591, 2024 | 6 | 2024 |
| Spectroscopic and molecular structure investigation of Propachlor herbicide: A combined experimental and theoretical study N Suma, D Aruldhas, IH Joe, BSA Sasi, AR Anuf, GPS Mol, ... Journal of Molecular Structure 1221, 128866, 2020 | 6 | 2020 |
| An investigation on the molecular structure, anti-inflammatory ability of (E)-3-(3-Chlorophenyl)-N-(4-Hydroxy-3-Methoxy Benzyl) acryl amide: DFT calculations and docking … SM GP, A Dhas, IH Joe, AG Nadh Polycyclic Aromatic Compounds 44 (5), 3022-3042, 2024 | 4 | 2024 |
| Normal coordinate analysis and fungicidal activity study on anilazine and its related compound using spectroscopic techniques GPS Mol, DDA Dhas, IH Joe, S Balachandran Chemical Physics Letters 654, 125-134, 2016 | 4 | 2016 |
| Structural, Optical, and Magnetic Studies of Palladium (Pd) Doped Cerium Oxide (CeO2) Nano Particles P Rajkumar, S Selvaraj, SMOL GP Physical Chemistry Research 12 (2), 407-417, 2024 | 3 | 2024 |
| Quantum chemical investigations, Hirschfeld surface analysis, FMO, MESP, topology analyses, in-silico analysis and pharmacokinetics properties of 3-chloro-N-(4-hydroxy-3 … SM GP, D Aruldhas, I Hubert Joe, S Selvaraj, A G. Nadh, J Kunhikrishnan Molecular Crystals and Liquid Crystals, 1-17, 2024 | 1 | 2024 |
| Investigations of vibrational spectra and bioactivity of ethyl N-[1-(piperidin-1-ylmethyl) benzimidazol-2-yl] carbamate GP Mol, D Aruldhas Bulletin of Pure & Applied Sciences-Chemistry 37 (1), 20-25, 2018 | 1 | 2018 |
| Exploring the potential of diosgenin as a promising antitumor agent through comprehensive spectroscopic characterization, solvent–solute interactions, topological properties … AR Kumar, S Selvaraj, AS Vickram, GPS Mol, S Awasthi, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 125349, 2024 | | 2024 |
Dr. S. SelvarajSaveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Chennai在 saveetha.com 的电子邮件经过验证
