A. V Ilavarasi, F. Paularokiadoss, L.M. Novena, T. Pooventhiran, S. Erkan, C.A. Celaya, R. Thomas, D.R. Ampasala, T. Christopher Jeyakumar, Understanding the electronic structure of the alkaloid in scorpion venom through drug adsorption and molecular docking studies on COVID-19 proteins, Chem. Phys. Impact. 7 (2023). https://doi.org/10.1016/j.chphi.2023.100289.

T. Pooventhiran, A.Y.A. Alzahrani, K.J. Rajimon, R. Thomas, Solvent interaction and dynamics of neurotransmitters L‐aspartic acid and L‐glutamic acid with water and ethanol, J. Mol. Struct. 1273 (2023). https://doi.org/10.1016/j.molstruc.2022.134347.

T. Sanakarganesan, N. Elangovan, S. Chandrasekar, E. Ganesan, V. Balachandran, S. Sowrirajan, K. Balasubramani, R. Thomas, Synthesis, Hirshfeld surface analysis, computational, wave function properties, anticancer and cytotoxicity activity of di[(p-chlorobenzyl) (dibromo)] (4,7-dimethyl-1,10-phenanthroline)tin (IV) complex, Inorganica Chim. Acta. 547 (2023). https://doi.org/10.1016/j.ica.2022.121361.

S. Tabassum, P. Thangaiyan, S. Govindaraju, N.K. Daniel, R. Thomas, Pyrazole Derivative Containing Naphthalene Moiety: Cytotoxocity (Breast and Cervical Cancer), Antibacterial and Antifungal Studies Using Experimental and Theoretical Tools, Polycycl. Aromat. Compd. 43 (2023) 8544–8561. https://doi.org/10.1080/10406638.2022.2149564

A. Kanagavalli, R. Jayachitra, G. Thilagavathi, M. Padmavathy, N. Elangovan, S. Sowrirajan, R. Thomas, Synthesis, structural, spectral, computational, docking and biological activities of Schiff base (E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide from 5-bromosalicylaldehyde and sulfadiazine, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2022.100823.

P. Surendar, T. Pooventhiran, S. Rajam, D.J. Rao, N. Manigandan, A. Irfan, R. Thomas, Organic Quasi-Liquid Schiff Bases from Biomolecules: Synthesis, Structure and Quantum Mechanical Studies, Biointerface Res. Appl. Chem. 13 (2023) 1–46. https://doi.org/10.33263/BRIAC132.107

J. S.Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Trivedi, B. Chakrabory, R. Thomas, Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects, Struct. Chem. 34 (2023) 867–877. https://doi.org/10.1007/s11224-022-02052-5.

M.A.A.-H. Badawi, A.A. Khairbek, R. Thomas, Computational studies of the CuAAC reaction mechanism with diimine and phosphorus ligands for the synthesis of 1, 4-disubstituted 1, 2, 3-triazoles, New J. Chem. 47 (2023) 3683–3691. https://doi.org/10.1039/D2NJ06173B

J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, R.A. Costa, DFT Investigations on the Interactions Between Pyrimidine Derivatives and Ag/Au/Cu Metal Clusters: Solvation Effects and Reactivity Analysis, J. Clust. Sci. (2023). https://doi.org/10.1007/s10876-023-02429-4.

P. Anaikutti, M. Selvaraj, J. Prabhakaran, T. Pooventhiran, T.C. Jeyakumar, R. Thomas, P. Makam, Indolyl-4H-chromenes: Multicomponent one-pot green synthesis, in vitro and in silico, anticancer and antioxidant studies, J. Mol. Struct. (2022) 133464. https://doi.org/10.1016/j.molstruc.2022.133464

J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Evidence of cluster formation of pyrrole with mixed silver metal clusters, Ag<inf>x</inf>-M<inf>y</inf> (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis, Comput. Theor. Chem. 1208 (2022). https://doi.org/10.1016/j.comptc.2021.113569

R. Thomas, T. Pooventhiran, S.M. El-Bahy, I.H. El Azab, G. A. M. Mersal, M.M. Ibrahim, Z.M. El-Bahy, Evidence of significant non-covalent interactions in the solution of Levetiracetam in water and methanol, J. Mol. Liq. 359 (2022) 119289. https://doi.org/10.1016/j.molliq.2022.119289.

A. Latha, N. Elangovan, K.P. Manoj, V. Maheswari, V. Balachandran, K. Balasubramani, S. Sowrirajan, S. Chandrasekar, R. Thomas, Synthesis, single crystal (XRD), spectral characterization, computational (DFT), quantum chemical modelling and anticancer activity of di(p-bromobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100714.

F. Paularokiadoss, T.C. Jeyakumar, R. Thomas, A. Sekar, D. Bhakiaraj, Group 13 monohalides [AX (A = B, Al, Ga and In; X = Halogens)] as alternative ligands for carbonyl in organometallics: Electronic structure and bonding analysis, Comput. Theor. Chem. 1209 (2022). https://doi.org/10.1016/j.comptc.2021.113587.

S. Manivel, B.S. Gangadharappa, N. Elangovan, R. Thomas, O.A.A. Ali, D.I. Saleh, Schiff base (Z)-4-((furan-2-ylmethylene)amino) benzenesulfonamide: Synthesis, solvent interactions through hydrogen bond, structural and spectral properties, quantum chemical modeling and biological studies, J. Mol. Liq. 350 (2022). https://doi.org/10.1016/j.molliq.2022.118531.

M.A. Bakht, F. Azam, A. Ali, R. Thomas, T. Pooventhiran, A. Ali, M.J. Ahsan, Synthesis and biological studies of oxoquinolines: Experimental and theoretical investigations, J. Mol. Struct. (2022). https://doi.org/10.1016/J.MOLSTRUC.2021.131509.

N. Elangovan, R. Thomas, S. Sowrirajan, Synthesis of Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl)benzenesulfonamide with antimicrobial potential, structural features, experimental biological screening and quantum mechanical studies, J. Mol. Struct. 1250 (2022) 131762. https://doi.org/https://doi.org/10.1016/j.molstruc.2021.131762.

J.S. Al-Otaibi, A.H. Almuqrin, Y.S. Mary, Y.S. Mary, R. Thomas, Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes, Polycycl. Aromat. Compd. 42 (2022) 2076–2086. https://doi.org/10.1080/10406638.2020.1827270.

T. Pooventhiran, B.S. Gangadharappa, O.A. Abu Ali, R. Thomas, D.I. Saleh, Study of the structural features and solvent effects using ab initio molecular dynamics and energy decomposition analysis of Atogepant in water and ammonia, J. Mol. Liq. (2022) 118672. https://doi.org/https://doi.org/10.1016/j.molliq.2022.118672.

A. Irfan, M. Imran, R. Thomas, M.W. Mumtaz, A.T. Shah, M.A. Qayyum, M. Hussien, S. Ullah, M.A. Assiri, A.G. Al-Sehemi, Investigating the Bulk Level Optoelectronic Characteristics of 10-(1,3-Dithiol-2-Ylidene)Anthracene Based Light Harvesters, Polycycl. Aromat. Compd. 42 (2022) 6686–6695. https://doi.org/10.1080/10406638.2021.1988995.