J. Geethapriya, A. Shanthidevi, M. Arivazhagan, N. Elangovan, S. Sowrirajan, S. Manivel, R. Thomas, Synthesis, characterization, computational, excited state properties, wave function and molecular docking studies of (E)-1-(perfluorophenyl)-N-(p-tolyl) methanimine, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100785.

A. Paul, R. Thomas, Evidences for sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols in aqueous solution, J. Mol. Liq. 348 (2022). https://doi.org/10.1016/j.molliq.2021.118078.

N. Elangovan, R. Thomas, S. Sowrirajan, K.P. Manoj, A. Irfan, Synthesis, Spectral Characterization, Electronic Structure and Biological Activity Screening of the Schiff Base 4-((4-Hydroxy-3-Methoxy-5-Nitrobenzylidene)Amino)-N-(Pyrimidin-2-yl)Benzene Sulfonamide from 5-Nitrovaniline and Sulphadiazene, Polycycl. Aromat. Compd. 42 (2022) 6818–6835. https://doi.org/10.1080/10406638.2021.1991392.

T. Pooventhiran, R. Thomas, Hydrogen bonds between valsartan and solvents (water and methanol): Evidences for solvation dynamics using local energy decomposition and abinitio molecular dynamics analysis, J. Mol. Liq. 354 (2022). https://doi.org/10.1016/j.molliq.2022.118856.

O.A.A. Ali, N. Elangovan, S.F. Mahmoud, M.S. El-Gendey, H.Z.E. Elbasheer, S.M. El-Bahy, R. Thomas, Synthesis, characterization, vibrational analysis and computational studies of a new Schiff base from pentafluoro benzaldehyde and sulfanilamide, J. Mol. Struct. 1265 (2022) 133445. https://doi.org/10.1016/j.molstruc.2022.133445.

A. Latha, N. Elangovan, K.P. Manoj, M. Keerthi, K. Balasubramani, S. Sowrirajan, S. Chandrasekar, R. Thomas, Synthesis, XRD, spectral, structural, quantum mechanical and anticancer studies of di(p-chlorobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100540.

T.S. Ganesan, N. Elangovan, V. Vanmathi, S. Sowrirajan, S. Chandrasekar, K.R.S. Murthy, R. Thomas, Spectroscopic, Computational(DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6,6-((1,2-phenylenebis(azaneylylidene))bis(methaneylylidene))bis(2-methoxyphenol) from o-phenylenediamine and 3- methoxysalicylaldehyde, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100713.

J. Geethapriya, A. Shanthidevi, M. Arivazhagan, N. Elangovan, R. Thomas, Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide, J. Indian Chem. Soc. 99 (2022) 100418. https://doi.org/10.1016/j.jics.2022.100418.

C. Bhaskar, N. Elangovan, S. Sowrirajan, S. Chandrasekar, O.A.A. Ali, S.F. Mahmoud, R. Thomas, Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di (m-chlorobenzyl)(dichloro)(4, 7-diphenyl-1, 10-phenanthroline) tin (IV) complex, J. Mol. Struct. 1267 (2022) 133542. https://doi.org/10.1016/j.molstruc.2022.133542

J.S. Al-Otaibi, Y.S. Mary, R. Thomas, B. Narayana, Theoretical Studies into the Spectral Characteristics, Biological Activity, and Photovoltaic Cell Efficiency of Four New Polycyclic Aromatic Chalcones, Polycycl. Aromat. Compd. 42 (2022) 608–622. https://doi.org/10.1080/10406638.2020.1747097.

R. Muthukumar, M. Karnan, N. Elangovan, M. Karunanidhi, V. Sankarapandian, R. Thomas, Synthesis, spectral, computational, wavefunction and molecular docking studies of 4-((thiophene-2-ylmethylene)amino)benzenesulfonamide from sulfanilamide and thiophene-2-carbalaldehyde, J. Indian Chem. Soc. 99 (2022) 100718. https://doi.org/10.1016/J.JICS.2022.100718.

P. Surendar, T. Pooventhiran, N. Al-Zaqri, S. Rajam, D.J. Rao, R. Thomas, Synthesis of three quasi liquid Schiff bases between hexanal and adenine, cytosine, and l-leucine, structural interpretation, quantum mechanical studies and biological activity prediction, J. Mol. Liq. (2021) 117305. https://doi.org/10.1016/j.molliq.2021.117305.

D.J. Rao, Y.S. Mary, Y.S. Mary, K.S. Resmi, R. Thomas, Structure, Spectral Features, Bioactivity and Light Harvesting Properties of Methyl and Dimethyl Anthracene: Experimental and First Principle Studies, Polycycl. Aromat. Compd. 41 (2021) 2003–2017. https://doi.org/10.1080/10406638.2019.1709083.

A. Irfan, M. Imran, M. Khalid, M.S. Ullah, N. Khalid, M.A. Assiri, R. Thomas, S. Muthu, M.A.R. Basra, M. Hussein, others, Phenolic and flavonoid contents in Malva sylvestris and exploration of active drugs as antioxidant and anti-COVID19 by quantum chemical and molecular docking studies, J. Saudi Chem. Soc. (2021) 101277. https://doi.org/10.1016/j.jscs.2021.101277

N. Al-Zaqri, T. Pooventhiran, F.A. Alharthi, U. Bhattacharyya, R. Thomas, Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib, J. Mol. Liq. 325 (2021) 114765. https://doi.org/10.1016/j.molliq.2020.114765

K. Suryanarayana, A.R. Robert, N. Kerru, T. Pooventhiran, R. Thomas, S. Maddila, S.B. Jonnalagadda, Design, synthesis, anticancer activity and molecular docking analysis of novel dinitrophenylpyrazole bearing 1,2,3-triazoles, J. Mol. Struct. 1243 (2021). https://doi.org/10.1016/j.molstruc.2021.130865.

F.A. Alharthi, N. Al-Zaqri, A. Alsalme, A. Al-Taleb, T. Pooventhiran, R. Thomas, D.J. Rao, Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations, J. Mol. Liq. 324 (2021). https://doi.org/10.1016/j.molliq.2020.115134.

A. Irfan, M. Imran, R. Thomas, M.W. Mumtaz, M.A.R. Basra, S. Ullah, A.G. Al-Sehemi, An exploration of the optoelectronic nature of 4,4-difluoro-8-(C4H3 X)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) (BODIPY) systems, J. Comput. Electron. 20 (2021) 368–376. https://doi.org/10.1007/s10825-020-01597-0.

Surendar, T. Pooventhiran, S. Rajam, U. Bhattacharyya, A. Bakht, R. Thomas, Quasi liquid Schiff bases from trans -2-hexenal and cytosine and l -leucine with potential antieczematic and antiarthritic activities : Synthesis , structure and quantum mechanical studies, J. Mol. Liq. 334 (2021) 116448. https://doi.org/10.1016/j.molliq.2021.116448.

Ramalakshmi, S.S. Mary, S.S. Kirupavathy, S. Muthu, R. Thomas, Growth, spectral, optical, electrical and computational analysis of sodium oxalate single crystals, Heliyon. 7 (2021) e06527. https://doi.org/10.1016/j.heliyon.2021.e06527