A.A. Khairbek, M.A.A.-H. Badawi, A.Y.A. Alzahrani, R. KJ, R. Thomas, Silver- and gold-catalyzed azide−alkyne cycloaddition by functionalized NHC-based polynuclear catalysts: Computational investigation and mechanistic insights, Mol. Catal. 570 (2025). https://doi.org/10.1016/j.mcat.2024.114708.

A.A. Khairbek, M.I. Al-Zaben, O.A. Abu Ali, D.I. Saleh, R. Thomas, Mechanistic insights and reactivity of novel NHSi- and NHGe-supported CuBr catalysts in the [3 + 2] azide–alkyne cycloaddition reaction, Chem. Eng. Sci. 318 (2025). https://doi.org/10.1016/j.ces.2025.122176.

T.S. Ganesan, N. Elangovan, P. Ranjith, N. Arumugam, A. I. Almansour, S. Chandrasekar, R. Thomas, Synthesis, spectroscopic, computational, topology, and molecular docking studies on N,N’-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine), Mol. Phys. 123 (2025). https://doi.org/10.1080/00268976.2024.2421420.

A.M. John, S.C. Suresh, A. Baby, S. Jayaram, S. Sarojini, R. Thomas, S.P. Balakrishnan, Unveiling the therapeutic potential of azopyridine derivatives for trypsin inhibition: a DFT and In-Vitro approach, Mol. Phys. 123 (2025). https://doi.org/10.1080/00268976.2024.2415951.

A.A. Khairbek, M.I. Al-Zaben, R. Puchta, R. Thomas, Exploring the influence of halogen-substituted Cp*RuX catalysts on RuAAC [3 + 2] cycloaddition: A quantum mechanical investigation”, Comput. Theor. Chem. 1248 (2025). https://doi.org/10.1016/j.comptc.2025.115223.

S.A. Sunny, M. Joseph, A.Y.A. Alzahrani, O.A.A. Ali, S.F. Mahmoud, R. Thomas, Molecular Level Non-Covalent Interactions Between Celecoxib and Valdecoxib and Some Common Polar Solvents, Adv. Theory Simulations. 8 (2025). https://doi.org/10.1002/adts.202500281.

K.J. Rajimon, B.K. Sarojini, P. Thangaiyan, R. Thomas, A sustainable approach to fluorescent chalcone synthesis targeting E. coli Ribonuclease P and bacteriophage G4: Combined experimental and theoretical investigation of photophysical and biological properties, J. Mol. Struct. 1330 (2025) 141533. https://doi.org/10.1016/j.molstruc.2025.141533.

N.B. Iroha, C.U. Dueke-Eze, V.C. Anadebe, N.J. Maduelosi, R. Thomas, E.E. Ebenso, Assessment of a new benzylidene-based corrosion inhibitor for X60 carbon steel in 1 M HCl medium: Experimental and computational studies, Results in Surfaces and Interfaces. 19 (2025). https://doi.org/10.1016/j.rsurfi.2025.100510.

K.J. Rajimon, R. Almeer, P. Thangaiyan, A. Khairbek, R. Thomas, In Silico Analysis of Curcumin’s Targeted Cancer Therapy: Folate Receptor Pathways and Molecular Interaction Insights, Chem. Biodivers. 22 (2025). https://doi.org/10.1002/cbdv.202402561

A.A. Khairbek, M. Abd-Al Hakim Badawi, A.Y. Alzahrani, R. Puchta, R. Thomas, Computational study on novel RhCpX (X = CF3, SiF3, CCl3, SO3H) as promising catalysts in the [3 + 2] azide-alkyne cycloaddition reaction: insights into mechanistic pathways and reactivity, Dalt. Trans. (2025) 3383–3392. https://doi.org/10.1039/d4dt02970d.

P.J. Srijana, B. Narayana, B.K. Sarojini, F.D.B. Ramzi, C.K. Quah, K.J. Rajimon, R. Thomas, Supramolecular and computational analysis of Fluconazole −2−chloro−5−nitrobenzoic acid cocrystal, J. Mol. Struct. 1321 (2025). https://doi.org/10.1016/j.molstruc.2024.140143.

M.A.A.-H. Badawi, M. Dagher, A.Y.A. Alzahrani, A.A. Khairbek, R. Thomas, Computational studies of the metal-free [3+2] cycloaddition reaction of azide with enaminone for the synthesis of 1,2,3-triazoles, New J. Chem. 49 (2024) 291 – 301. https://doi.org/10.1039/d4nj04341c.

P. Surendar, S.K. Jesudoss, C. Raja, K.J. Rajimon, R. Thomas, T. Pooventhiran, Molecular Interactions Between Hexanal Schiff Bases and Boron Nanocages: A DFT Approach, J. Comput. Biophys. Chem. (2024). https://doi.org/10.1142/S2737416524500169

K.J. Rajimon, A.Y. Alzahrani, E.S. Aazam, B.M. Abbas, P. Govindarajan, R. Thomas, Unveiling the multifaceted potential of (E)-N-(4-Chlorophenyl)-1-(thiophen-2-yl) methanimine with special reference to solution-state fluorescence, synthesis, electronic structure, antimicrobial, antibiofilm, larvicidal activities, toxicity, docking and d, J. Mol. Struct. 1302 (2024). https://doi.org/10.1016/j.molstruc.2023.137428.

A.A. Khairbek, A.Y. Alzahrani, M.A.A.-H. Badawi, R. Thomas, Computational studies on CuAAC reaction mechanism with [CuX (PPh3)]; X= I, Br, Cl for the synthesis of 4-and 5-halo-1, 2, 3-triazoles, React. Kinet. Mech. Catal. 137 (2024) 777–790. https://doi.org/10.1007/s11144-023-02548-z

J.M. Thomas, A.Y. Alzahrani, P. Govindarajan, R. Thomas, Assessing the Noncovalent Interaction of Deucravacitinib and Ethanol with Special Reference to an Independent Gradient Model Based on Hirshfeld Partition, J. Phys. Chem. B. 128 (2024) 10469–10480. https://doi.org/10.1021/acs.jpcb.4c04852

S.A. Sunny, A. Prakash, R. Almeer, R. Thomas, Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region Indicator, J. Phys. Chem. B. 128 (2024) 9847–9858. https://doi.org/10.1021/acs.jpcb.4c05283

M.A.A.-H. Badawi, M.I. Al-Zaben, A. Sotal, A.Y. Alzahrani, A. Khairbek, R. Thomas, Quantum mechanical investigation of the mechanism of Ni(0)-catalyzed cycloaddition reaction of 2-cyclobutanone with alkyne, Zeitschrift Fur Phys. Chemie. 238 (2024) 223–237. https://doi.org/10.1515/zpch-2023-0394

J. Sonia, B.N. Kumara, K.J. Pinto, A. Hashim, E.S.S. Priya, B. Kalpana, R. Thomas, K.S. Prasad, Disposable paper electrodes for detection of changes in dopamine concentrations in rat brain homogenates, Talanta. 274 (2024). https://doi.org/10.1016/j.talanta.2024.125940.

A.A. Khairbek, M.I. Al-Zaben, F. Abbas, M.A.A.-H. Badawi, R. Thomas, Exploring the potential of metal-catalysis with N, N-type ligands in [3+2] cycloaddition reactions of azides and alkynes using theoretical tools, React. Kinet. Mech. Catal. (2024). https://doi.org/10.1007/s11144-024-02696-w.