Y.S. Mary, Y.S. Mary, R. Thomas, B. Narayana, Detailed Study of Three Halogenated Benzylpyrazole Acetamide Compounds with Potential Anticancer Properties, Polycycl. Aromat. Compd. 42 (2022) 6705–6719. https://doi.org/10.1080/10406638.2021.1988997.

G. Abbas, A. Irfan, I. Ahmed, F.K. Al-Zeidaneen, S. Muthu, O. Fuhr, R. Thomas, Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking, J. Mol. Struct. 1253 (2022). https://doi.org/10.1016/j.molstruc.2021.132242.

S.P. Yeddu, P. Thangaiyan, A. Veeraiah, D. Vijay, K.E. Srikanth, A. Irfan, R. Thomas, Vibrational spectral studies, quantum mechanical properties, and biological activity prediction and inclusion molecular self-assembly formation of n-n’-dimethylethylene urea, Biointerface Res. Appl. Chem. 12 (2022) 3996–4017. https://doi.org/10.33263/BRIAC123.39964017.

Irfan, M. Imran, R. Thomas, M.A.R. Basra, S. Ullah, A.G. Al-Sehemi, M.A. Assiri, Exploring the charge injection aptitude in pyrazol and oxazole derivatives by the first-principles approach, Zeitschrift Für Phys. Chemie. 236 (2022) 239–255. https://doi.org/10.1515/zpch-2020-1705

P. Surendar, T. Pooventhiran, S. Rajam, A. Irfan, R. Thomas, Schiff Bases from α-ionone with Adenine, Cytosine, and l-leucine Biomolecules: Synthesis, Structural Features, Electronic Structure, and Medicinal Activities, J. Comput. Biophys. Chem. 21 (2022) 1–22. https://doi.org/10.1142/S2737416522500016.

N. Elangovan, B. Gangadharappa, R. Thomas, A. Irfan, Synthesis of a versatile Schiff base 4-((2-hydroxy-3, 5-diiodobenzylidene) amino) benzenesulfonamide from 3, 5-diiodosalicylaldehyde and sulfanilamide, structure, electronic properties, biological activity prediction and experimental antimicrobial property, J. Mol. Struct. 1250 (2022) 131700. https://doi.org/10.1016/j.molstruc.2021.131700

J.S. Al-Otaibi, Y.S. Mary, R. Thomas, S. Kaya, Detailed Electronic Structure, Physico-Chemical Properties, Excited State Properties, Virtual Bioactivity Screening and SERS Analysis of Three Guanine Based Antiviral Drugs Valacyclovir HCl Hydrate, Acyclovir and Ganciclovir, Polycycl. Aromat. Compd. 42 (2022) 1260–1270. https://doi.org/10.1080/10406638.2020.1773876.

S. Sowrirajan, N. Elangovan, G. Ajithkumar, A. Sirajunnisa, B.R. Venkatraman, M.M. Ibrahim, G.A.M. Mersal, R. Thomas, Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4-(((pentafluorophenyl) methylene) amino)-N-(pyrimidin2-yl)benzenesulfonamide, J. Mol. Struct. 1265 (2022). https://doi.org/10.1016/j.molstruc.2022.133472.

N. Al-Zaqri, T. Pooventhiran, A. Alsalme, D.J. Rao, S.S. Rao, A. Sankar, R. Thomas, First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties, Polycycl. Aromat. Compd. 42 (2022) 3238–3252. https://doi.org/10.1080/10406638.2020.1857273.

J. S.Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity, Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 264 (2022) 120233. https://doi.org/10.1016/J.SAA.2021.120233.

R. Muthukumar, M. Karnan, N. Elangovan, M. Karunanidhi, R. Thomas, Synthesis, spectral analysis, antibacterial activity, quantum chemical studies and supporting molecular docking of Schiff base (E)-4-((4-bromobenzylidene) amino)benzenesulfonamide, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100405.

R. Thomas, T. Pooventhiran, Study of the dynamics of the interaction of glycine and GABA with water and ethanol using theoretical tools, J. Mol. Liq. 368 (2022). https://doi.org/10.1016/j.molliq.2022.120721.

J.S. Al-Otaibi, M. Shabeer, Y.S. Mary, Y.S. Mary, R. Thomas, Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation, J. Mol. Model. 28 (2022) 1–14. https://doi.org/10.1007/s00894-022-05179-8.

Y.S. Mary, V.S. Kumar, Y.S. Mary, R. K. S, R. Thomas, Detailed Quantum Mechanical Studies on Three Bioactive Benzimidazole Derivatives and Their Raman Enhancement on Adsorption over Graphene Sheets, Polycycl. Aromat. Compd. 42 (2022) 2581–2590. https://doi.org/10.1080/10406638.2020.1852267.

E.S. Aazam, R. Thomas, Solvation dynamics of tetracyclic irbesartan in water and dichloromethane: Insights from local energy decomposition and ab initio molecular dynamics simulations library of the heterocyclic rings, J. Mol. Liq. 352 (2022). https://doi.org/10.1016/j.molliq.2022.118709.

S.R. Begum, D.J. Rao, K.V.R. Rao, Y. Ramakrishna, N. Elangovan, R. Thomas, Quantum mechanical studies of 5-amino-2-(6-(2-hydroxyethyl)-3-oxononyl) cyclohex-2-enone isolated from a marine algae, Vietnam J. Chem. 60 (2022) 362–375. https://doi.org/10.1002/vjch.202100159.

G. Thilagavathi, A. Kanagavalli, R. Jayachitra, M. Padmavathy, N. Elangovan, R. Thomas, Synthesis, structural, computational, electronic spectra, wave function properties and molecular docking studies of (Z)-4-(((5-methylfuran-2-yl)methylene)amino)-N-(thiazol-2-yl)benzenesulfonamide, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100786.

R. Thomas, T. Pooventhiran, M.A. Bakht, A.Y. Alzahrani, M.A. Salem, Study of interaction between different solvents and neurotransmitters dopamine, l-adrenaline, and l-noradrenaline using LED, QTAIM and AIMD, J. Mol. Liq. 368 (2022). https://doi.org/10.1016/j.molliq.2022.120708.

T. Pooventhiran, M. Cheriet, U. Bhattacharyya, A. Irfan, R. Puchta, S. Sowrirajan, R. Thomas, Detailed Structural Examination, Quantum Mechanical Studies of the Aromatic Compound Solarimfetol and Formation of Inclusion Compound with Cucurbituril, Polycycl. Aromat. Compd. 42 (2022) 5443–5455. https://doi.org/10.1080/10406638.2021.1937238

G. Prathiksha, T. Pooventhiran, M.A. Bakht, R. Thomas, Understanding the solvation dynamics of metformin in water using theoretical tools, J. Mol. Liq. 362 (2022) 119678. https://doi.org/10.1016/j.molliq.2022.119678.