S.A. Sunny, T.E. Jose, R. Thomas Exploring Non-Covalent Interactions: A Computational Study of Methyl Acetate in Chloroform and Hexafluoroisopropanol, Chem. Phys. Impact. (2024) 100514. https://doi.org/10.1016/j.chphi.2024.100514

P. Gobinath, P. Packialakshmi, G. Thilagavathi, N. Elangovan, R. Thomas, R. Surendrakumar, Design, Synthesis of new 4, 5-dibenzylidene-9, 10-diphenyl-1, 2, 7, 8, 9, 10 hexahydroacridine-3, 6-dione derivatives Using Extract of Vitexnegundo: Cytotoxic activity & Molecular docking study, Chem. Phys. Impact. (2024) 100483. https://doi.org/10.1016/j.chphi.2024.100483

K.J. Rajimon, D.S. Nair, D. Srinivasaragavan, R. Thomas, Integrated experimental and computational study of a fluorescent Schiff base: Synthesis, characterization, electronic structure properties, and biological potentials of (1E,1’E)-1,1’-(1,4-phenylene) bis(N-(2-chlorophenyl) methanimine) with a focus on mole, Chem. Phys. Impact. 8 (2024). https://doi.org/10.1016/j.chphi.2023.100435.

A. Kanagavalli, G. Thilagavathi, R. Jayachitra, N. Elangovan, S. Sowrirajan, K.R. Shadakshara Murthy, R. Thomas, Synthesis, electronic structure, UV–vis, wave function, and molecular docking studies of Schiff base (Z)-N-(Thiazol-2-yl)-4-((Thiophene-2-ylmethylene) Amino) Benzenesulfonamide, Polycycl. Aromat. Compd. 43 (2023) 8710–8728. https://doi.org/10.1080/10406638.2022.2150657

J. Geethapriya, A.R. Devaraj, K. Gayathri, R. Swadhi, N. Elangovan, S. Manivel, S. Sowrirajan, R. Thomas, Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly)methanimine followed by computational, quantum mechanical and molecular docking studies, Results Chem. (2023). https://doi.org/10.1016/j.rechem.2023.100819

J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions (Journal of Molecular Modeling, (2023), 29, 8, (246), 10.1007/s00894-023-05623-3), J. Mol. Model. 29 (2023). https://doi.org/10.1007/s00894-023-05676-4.

E.P. Diya, M. Unni, K.J. Rajimon, N. Elangovan, K.R.S. Murthy, R. Thomas, Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)-1-(4-chlorophenyl)-N-(nitrophenyl)methanimine from 4-chloroaniline and 2-nitrobenzaldehyde, Vietnam J. Chem. (2023). https://doi.org/10.1002/vjch.202300001.

M.A. Bakht, T. Pooventhiran, R. Thomas, M. Kamal, I.U. Din, N.U. Rehman, I. Ali, N. Ajmal, M.J. Ahsan, Synthesis and Biological Evaluation of Octahydroquinazolinones as Phospholipase A2, and Protease Inhibitors: Experimental and Theoretical Exploration, Molecules. 28 (2023) 1944. https://doi.org/10.3390/molecules28041944

J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Electronic Structure, Solvation Effects and Wave Function Based Properties of a New Triazole Based Symmetric Chromene Derivative of Apigenin, Polycycl. Aromat. Compd. 43 (2023) 2810–2822. https://doi.org/10.1080/10406638.2022.2055583.

J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions, J. Mol. Model. 29 (2023). https://doi.org/10.1007/s00894-023-05623-3.

K.J. Rajimon, N. Elangovan, A. Amir, R. Thomas, Schiff bases from chlorine substituted anilines and salicylaldehyde : Synthesis , characterization , fluorescence , thermal features , biological studies and electronic structure investigations, J. Mol. Liq. 370 (2023) 121055. https://doi.org/10.1016/j.molliq.2022.121055.

S.R. Begum, D.J. Rao, K.V.R. Rao, Y. Ramakrishna, N. Elangovan, T. Pooventhiran, R. Thomas, Spectral Characterization and Quantum Mechanical Studies of 5-Amino-2-(6-(2-Hydroxyethyl)-3-Oxononyl) Cyclohex-2-Enone Isolated from a Marine Algae, Biointerface Res. Appl. Chem. 13 (2023). https://doi.org/10.33263/BRIAC135.413.

R. Jayachitra, G. Thilagavathi, A. Kanagavalli, N. Elangovan, S. Sowrirajan, R. Thomas, Photophysical properties of (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide; synthesis, characterization, wavefunction and docking studies, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2023.100903.

R. Jayachitra, G. Thilagavathi, A. Kanagavalli, N. Elangovan, A. Sirajunnisa, S. Sowrirajan, R. Thomas, Synthesis, Computational, Electronic spectra, and molecular docking studies of 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2022.100836.

J.M. Thomas, R. Thomas, Study of Non-Covalent Interactions Present in the Tapinarof − Ethanol System with Special Emphasis on Hydrogen- Bonding Interactions, (2023). https://doi.org/10.1021/acs.jpcb.3c03152.

G. Thilagavathi, R. Jayachitra, A. Kanagavalli, N. Elangovan, A. Sirajunnisa, K.J. Rajimon, S. Sowrirajan, R. Thomas, (E)-4-((4-chlorobenzylidene)amino)-N-(thiazole-2yl) benzenesulfonamide: Synthesis, characterization and electronic structure theory and docking studies, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2023.100910

A. Kanagavalli, R. Jayachitra, G. Thilagavathi, N. Elangovan, S. Sowrirajan, R. Thomas, Synthesis, characterization, computational, excited state properties, wave function, and molecular docking studies of (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzenesulfonamide, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2023.100885.

T. Pooventhiran, K.R.S. Murthy, R. Kalambukattu, R.K. Joseph, R. Thomas Study of the Electronic Properties of a Fluoropyrazolecarbonitrile Derivative and Enhancement of Spectral Properties on Adsorption with Fullerene, Biointerface Res. Appl. Chem. 13 (2023) 342. https://doi.org/10.33263/BRIAC134.342

R. Jayachitra, M. Padmavathy, A. Kanagavalli, G. Thilagavathi, N. Elangovan, S.Sowrirajan, R. Thomas, Synthesis, computational, experimental antimicrobial activities and theoretical molecular docking studies of (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzenesulfonamide, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2022.100824.

G. Thilagavathi, R. Jayachitra, A. Kanagavalli, E. N, A. Sirajunnisa, S. S, R. Thomas, Synthesis, computational, molecular docking studies and photophysical properties of (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2022.100835.