R. Thomas, A.Y.A. Alzahrani, A.A. Khairbek, Halogen-Substituted Binuclear Copper Complexes as Efficient Catalysts for Azide–Alkyne Cycloaddition Reactions, Appl. Organomet. Chem. 39 (2025). https://doi.org/10.1002/aoc.70419.

A.A. Khairbek, A. Moulhim, H. Ibraheem, A.Y.A. Alzahrani, P. Thangaiyan, R. Thomas, Combining data-driven and quantum chemical approaches to evaluate Minnesota functionals (M06-2X, MN12-SX, and MN15) for the enthalpy of formation predictions, J. Mol. Model. 31 (2025). https://doi.org/10.1007/s00894-025-06583-6.

A.A. Khairbek, M.I. Al-Zaben, R. Thomas, Assessing the Catalytic Potential of Novel ADAP-M (M = Cu, Ag, Au) Catalysts in [3 + 2] Cycloaddition Reactions, J. Comput. Chem. 46 (2025). https://doi.org/10.1002/jcc.70194.

S. Masroor, M.S. Hussain, A. Kumar, U. Ishrat, S.A. Sunny, R. Thomas, M. Rizvi, M. Mustaqeem, M.E. Khan, Hybrid TiO2–polymer composites for corrosion protection: a combined gravimetric, DFT, and molecular docking approach, J. Mol. Liq. 438 (2025). https://doi.org/10.1016/j.molliq.2025.128773.

J.S. Al-Otaibi, M. Hossain, R. Thomas, Y.S. Mary, I. Habib, S. Armaković, S.J. Armaković, C. Van Alsenoy, Newly synthetized imidazole derivatives – structure, spectroscopy and reactivity investigated by combination of experimental and computational approaches, J. Mol. Liq. 439 (2025). https://doi.org/10.1016/j.molliq.2025.128771.

K.J. Rajimon, R. Almeer, P. Thangaiyan, R. Thomas, Structural, spectroscopic, and biological properties of an asymmetric Cu (II) Schiff-base complex: Synthesis, DNA/BSA interactions, and antimicrobial potential with experimental and computational insights, Polyhedron. 265 (2025) 117277. https://doi.org/10.1016/j.poly.2024.117277

K.J. Rajimon, A.Y.A. Alzahrani, P. Thangaiyan, R. Thomas, Multifaceted potency of green synthesized pyridine derived Schiff base: A comprehensive study of antimicrobial, antioxidant, anti-inflammatory, cytotoxic, and Enzymatic properties with density Functional Theory and bioinformatics insights, Biochem. Biophys. Res. Commun. 792 (2025). https://doi.org/10.1016/j.bbrc.2025.152959.

K.J. Rajimon, B.K. Sarojini, R. Thomas, Investigating the intrinsic electronic, structural properties and diverse bioactivities of mechanochemically crafted halogenated pyridine derivative: A combined experimental and computational study, Biochem. Biophys. Res. Commun. 783 (2025) 152606. https://doi.org/10.1016/j.bbrc.2025.152606.

K.J. Rajimon, H.A. El-Serehy, D.S. Rajendran Nair, N. Kannan, A. Jayashree, R. Thomas, A Comprehensive Journey of a Vanillic Aldehyde-Chloroaniline Schiff Base from Solvent-Free Synthesis to Electronic Structure, In Silico and In Vitro Biological Analysis, J. Comput. Biophys. Chem. 24 (2025) 189 – 213. https://doi.org/10.1142/S2737416524500571.

R. Karthika, S. Nandhini, S. Suriya, T. Pooventhiran, A.Y.A. Alzahrani, R. Thomas, Synthesis of Vanillin derivative Schiff’s bases from threonine, and valine: Structural study and multiscale computational modeling, Biochem. Biophys. Res. Commun. 781 (2025) 152501. https://doi.org/10.1016/j.bbrc.2025.152501.

W. Daoudi, K. karrouchi, M. Alqarni, I.A. Naguib, B. Tüzün, R. Thomas, E. Natarajan, S. Arshad, A. Oussaid, A. El Aatiaoui, Synthesis, Single Crystal X-Ray Diffraction Analysis, Hirshfeld Surface, and Molecular Docking Study of 7-Methyl-2-phenylimidazo[1,2-a]Pyridine-3-carbaldehyde, ChemistrySelect. 10 (2025). https://doi.org/10.1002/slct.202504019.

P. Surendar, M.K. Al-Sadoon, S.K. Jesudoss, C. Raja, R. Thomas, T. Pooventhiran, Complexation between inorganic-fullerene B12N12 nanocage cluster and Schiff’s bases of trans-2-hexenal with cytosine and L-leucine, Mol. Phys. 123 (2025). https://doi.org/10.1080/00268976.2024.2371054.

N. Elangovan, N. Arumugam, M. Santhamoorthy, R. Thomas, Intermolecular Forces in Bioactive Resveratrol Complexes with Alcohols: A Study of Stability and Electronic Structure, J. Phys. Chem. B. 129 (2025) 1966 – 1975. https://doi.org/10.1021/acs.jpcb.4c08634.

M.S. Rajan, R. Thomas, Surface-enhanced Raman spectroscopic sensing of the herbicide alachlor using Au16 nanocluster, Spectrochim. Acta – Part A Mol. Biomol. Spectrosc. 338 (2025). https://doi.org/10.1016/j.saa.2025.126132.

S.A. Sunny, N. Hrangkhawl, D. Jayakumar, A. Babu, N.F. Begum, R. Thomas, Analyzing the physical chemistry of the structural dynamics and stabilizing interactions of citrazinic acid-ammonium formamide complex, Vietnam J. Chem. 63 (2025) 405 – 415. https://doi.org/10.1002/vjch.202400140.

S. Keerthi, N. Kerru, G.O. Ganpat, R. Thomas, S. Maddila, L. Venigalla, G.A.M. Mersal, M.M. Ibrahim, Design Strategy and Synthesis of Novel Pyrazole-Linked 1,3,4-Oxadiazole Hybrids as Potent Anti-Tubercular Agents, Polycycl. Aromat. Compd. (2025). https://doi.org/10.1080/10406638.2025.2559795.

M.A.A.-H. Badawi, N. Al-Bani, R. Ksaeby, A.A. Khairbek, A.Y.A. Alzahrani, R. Thomas, Organocatalyzed [3 + 2] cycloaddition reaction for regioselective synthesis of N-arylbenzotriazoles: theoretical study, Comput. Theor. Chem. 1253 (2025). https://doi.org/10.1016/j.comptc.2025.115410.

K.J. Rajimon, H.A. El-Serehy, N. Kannan, R. Thomas, Comprehensive assessment of schiff base derived from 4-Chloroaniline and 2-Formylphenol: Molecular architecture, experimental with computational bioactivity profiling, emphasizing anticancer efficacy against pulmonary and mammary carcinoma cell models, J. Mol. Struct. 1322 (2025). https://doi.org/10.1016/j.molstruc.2024.140590.

K.J. Rajimon, A.Y. Abdullah Alzahrani, P. Thangaiyan, R. Thomas, Design, Synthesis, Biocompatibility, molecular docking and molecular dynamics studies of novel Benzo[b]thiophene-2-carbaldehyde derivatives targeting human IgM Fc Domains, Bioorg. Chem. 156 (2025). https://doi.org/10.1016/j.bioorg.2025.108206.

R. Sulay, S.A. Sunny, A.Y.A. Alzahrani, R. Thomas, Unraveling the Weak Yet Vital: A High-Level DFT Exploration of Non-Covalent Interactions in Hydrated Polyethylene Glycol and Methoxy Polyethylene Glycol Systems, Adv. Theory Simulations. (2025). https://doi.org/10.1002/adts.202501371.