N. Elangovan, A.Y. Alzahrani, G. Ajithkumar, R.K. J, R. Thomas, Investigation of Molecular Structure, Topological and Molecular Docking Studies of a Novel Anticancer Drug Pacritinib, Polycycl. Aromat. Compd. 44 (2024) 4388 – 4415. https://doi.org/10.1080/10406638.2023.2249575.

S. Mallika, N. Thirughanasambantham, B. Revathi, V. Balachandran, N. Elangovan, N. Arumugam, R. Thomas, Solvation and its influence on the electronic structure and pharmacological activity of 2-fluoro-6-trifluromethyl acetophenone, J. Mol. Liq. 414 (2024). https://doi.org/10.1016/j.molliq.2024.126154.

M. Varghese, J.M. Thomas, A.Y. Alzahrani, R. Thomas, Exploring the dynamics of halogen and hydrogen bonds in halogenated coumarins, Zeitschrift Fur Phys. Chemie. (2024). https://doi.org/10.1515/zpch-2023-0570.

K.J. Rajimon, A.Y. Alzahrani, D.S.R. Nair, D.P. Venkatesh, R. Thomas, Exploring the structure and dynamics of a fluorescent schiff base (1E, 1′ E)-1, 1′-(1, 4-phenylene) bis (N-(4-chlorophenyl) methamine: Synthesis, spectroscopic analysis, thermal, electronic and crystallographic study with biological applications, J. Mol. Struct. 1312 (2024) 138546. https://doi.org/10.1016/j.molstruc.2024.138546

A.B. Abraham, A.Y. Alzahrani, R. Thomas, Exploring non-covalent interactions between caffeine and ascorbic acid: their significance in the physical chemistry of drug efficacy, Zeitschrift Fur Phys. Chemie. 238 (2024) 401–420. https://doi.org/10.1515/zpch-2023-0390

G. Ashok, F. Thomas, R. Thomas, Understanding the hydrogen bonding preferences and dynamics of prontosil in water and methanol, Chem. Phys. Impact. 8 (2024). https://doi.org/10.1016/j.chphi.2023.100453.

N. Elangovan, S. Sowrirajan, A.Y.A. Alzahrani, D.S. Rajendran Nair, R. Thomas, Fluorescent Azomethine by the Condensation of Sulfadiazine and 4-Chlorobenzaldehyde in Solution: Synthesis, Characterization, Solvent Interactions, Electronic Structure, and Biological Activity Prediction, Polycyclic Aromatic Compounds 44 (2024) 2332–2353. https://doi.org/10.1080/10406638.2023.2216833.

T.S. Ganesan, N. Elangovan, A. Sirajunnisa, T. Angel, S. Sowrirajan, S. Chandrasekar, D.S.R. Nair, R. Thomas, Synthesis, quantum mechanical studies, physicochemical properties and molecular docking studies of Schiff base NN-(1, 2-Phenylene) Bis (1-(4-Bromophenyl) Methanimine) from o-phenylenediamine and 4-bromobenzaldehyde, Polycycl. Aromat. Compd. 44 (2024) 1971–1990. https://doi.org/10.1080/10406638.2023.2209260

N. Elangovan, T.S. Ganesan, B. Rajeswari, A. Kanagavalli, S. Kokilavani, S. Sowrirajan, S. Chandrasekar, R. Thomas, Solid-state synthesis, electronic structure studies, solvent interaction through hydrogen bonding, and molecular docking studies of 2, 2’-((1, 2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) diphenol from o-phenylenediamine and salicylaldehyde, Polycycl. Aromat. Compd. 44 (2024) 1495–1519. https://doi.org/10.1080/10406638.2023.2198723

E.S. Aazam, R. Thomas, Solution stage fluorescence and anticancer properties of azomethine compounds from sulpha drugs: Synthesis, experimental and theoretical insights, J. Mol. Struct. 1295 (2024) 136669. https://doi.org/10.1016/j.molstruc.2023.136669

E.S. Aazam, R. Thomas, Synthesis , characterization , and electronic structure of bioactive vanillin based fluorescent Schiff bases, J. Mol. Liq. 395 (2024) 123820. https://doi.org/10.1016/j.molliq.2023.123820.

M.A.A.H. Badawi, A.Y.A. Alzahrani, N. Baddour, M.I. Al-Zaben, A.A. Khairbek, R. Thomas, A study of Ni(ii) catalyzed ethylene oligomerization and dimerization with various N∩N ligands: structure/reactivity/selectivity relationships, New J. Chem. 48 (2024) 14460–14468. https://doi.org/10.1039/d4nj02172j.

A.A. Khairbek, M.A.A.H. Badawi, A.Y. Alzahrani, R. Thomas, Assessing the catalytic potential of novel halogen substituted carbene NHC (F, Cl, Br, I) catalysts in [3 + 2] cycloaddition reactions: A computational investigation, Dalt. Trans. (2024). https://doi.org/10.1039/d4dt02225d.

K.R. Aneesh, J.S. Al-Otaibi, Y.S. Mary, R. Thomas, R.R. Pillai, Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters, Comput. Theor. Chem. 1237 (2024) 114628. https://doi.org/10.1016/j.comptc.2024.114628.

N. Elangovan, T.S. Ganesan, A. Vishveshwaran, N. Arumugam, A.I. Almansour, S. Chandrasekar, R. Thomas, Synthesis, computational, reactivity analysis, non-covalent interaction and docking studies on (N1E,N2E)-N1,N2-bis(2,4-dichlorobenzylidene)-4-methylbenzene-1,2-diamine, J. Mol. Struct. 1318 (2024) 139346. https://doi.org/10.1016/j.molstruc.2024.139346.

K.J. Rajimon, N. Sreelakshmi, D.S.S.R. Nair, N.F. Begum, R. Thomas, An in-depth study of the synthesis, electronic framework, and pharmacological profiling of 1-(anthracen-9-yl)-N-(4-nitrophenyl) methanimine: In vitro and in silico investigations on molecular docking, dynamics simulation, BSA/DNA binding and toxicity stud, Chem. Phys. Impact. 8 (2024) 100462. https://doi.org/10.1016/j.chphi.2024.100462.

F. Thomas, R. Thomas, Dynamics of the interaction between water and the amino acids alanine, arginine, asparagine and glutamine using LED, QTAIM, AIMD and core-valence bifurcation (CVB) index, J. Mol. Liq. (2024) 125404. https://doi.org/10.1016/j.molliq.2024.125404

M. Mathew, R. Puchta, R. Thomas, Proton affinity Revisited: Benchmarking computational approaches for accurate predictions, Comput. Theor. Chem. 1233 (2024) 114477. https://doi.org/10.1016/j.comptc.2024.114477

E.S. Aazam, R. Thomas, Understanding the behavior of a potential anticancer lamotrigine in explicit solvent (water and DMSO) using quantum mechanical tools and abinitio molecular dynamics, Chem. Phys. Impact. 8 (2024) 100404. https://doi.org/10.1016/j.chphi.2023.100404

A.A. Khairbek, M.I. Al-Zaben, R. Puchta, M.A.A.-H. Badawi, R. Thomas, Investigation of Huisgen’s Noble metal catalyst click reaction mechanism for the synthesis of 1,4-disubstituted 1,2,3-triazoles, Mol. Catal. 566 (2024). https://doi.org/10.1016/j.mcat.2024.114412.