• Sr Dr Annie Kuriakose Endowment National Level Best Teacher Award, St Josephs College (Autonomous), Irinjalakuda (February, 2025)
• Certificate of appreciation for the improvement of academic and scientific collaboration between Serbia and India by Association for the International Development of Academic and Scientific Collaboration- AIDASCO, Serbia (May, 2024)
• Royal Society of Chemistry Visiting Researcher at University of Novi Sad, Serbia, using RSC Collaboration Grant (2024 April-May)
• Fr Dr Jose Thekkan All India Award for the Best Teacher, Christ College, Irinjalakuda (March, 2024)
• Wiley Top Cited Article 2023 in Vietnam Journal of Chemistry (Wiley) (March, 2025)
• Wiley Top Cited Article 2022 in Vietnam Journal of Chemistry (Wiley) (April, 2023)
• Best Author Award, Elsevier Publications and Journal of Indian Chemical Society (2023)
• Prof Sivaprasad Award for the best college teacher in Kerala (2023)
• Listed as the World’s top 2% scientists published by Stanford University and Elsevier (2021, 2022, 2023 & 2024)
• Wiley Top Cited Article 2021-22 in Applied Organometallic Chemistry (February, 2023)
• Wiley Top Cited Article 2021-22 in Vietnam Journal of Chemistry (February, 2023)
• Elected to Executive Council of Kerala Academy of Sciences (2022-24)
• Citation in recognition of outstanding contributions to chemistry teaching and research, SB College Alumni Association (2022)
• Gold medal from Gandhigram Rural University for getting First Rank in M.Sc Chemistry (2002) 
• Young Scientist Program, Government of India (2002) at Tropical Botanical Garden and Research Institute (TBGRI)
• Visiting Teacher Fellow of Indian Academies of Science , Indian Institute of Science, Bangalore (2008)

1. Poster Presentation- National Conference on Recent Trends on Science and Technology (NCRTS) organized by Department of Chemistry, St. Thomas College, Palai from 30/09/2024 to 01/10/2024(Meera Kattoor)
2. Oral Presentation -International Conference on Trends and Research In Chemistry (TRIC 2024) organized by Department of Chemistry, University of Education, Lahore on 6th and 7th November,2024(Meera Kattoor)
3. Oral Presentation Recet advances in chemical Science (RACS 2023), organized by school of chemical Sciences, MG University, Kottayam held  from 13th to 15th of  Dec 2023. (Sneha Anna Sunny)
4. Poster presentation: National conference on recent trends in science and technology (NCRTS 2024) organized by Department of Chemistry, St Thomas College (Autonomous) Pallai on 30/09/2024 and 01/10/2024. Second prize for poster presentation. (Sneha Anna Sunny)
5. Oral Presentation: Trends and Research in chemistry (TRIC 2024)- 3rd International Conference organized by Department of Chemistry, University of Education, Lahore, Pakistan conducted on 6th and 7th Nov 2024 (Online Mode) (Sneha Anna Sunny)
6. Oral Presentation: International Conference on Frontiers in Material Science and Technology: Energy, Environment and Sustainable Development (ICFMST 2024) organized by Department of Physics, SRM TRP Engineering College Thiruchirappalli Tamilnadu held on 5th and 6th December, 2024 (Online Mode).  (Sneha Anna Sunny)
7. Poster presentation: International Symposium on Materials for Energy and Environment ( IMEE 2024) organized by Inter University Centre for Nanomaterials and devices (IUCND) Cochin University of Science and Technology, Kerala held on December 11-13, 2024. (Sneha Anna Sunny)
8. Oral Presentation Two-day National Seminar on Materials for a Sustainable Future, St. Paul’s College Kalamassery in association with College Department Council, MG University on 12th and 13th October 2023. (Rajimon KJ)
9. Oral Presentation DST-SERB and CSIR Sponsored International Conference on New Materials for Industry and Medicine (NMIM’24) organised by, PSGR Krishnammal College for Women on 30th and 31st January 2024.  Best paper Award (Rajimon KJ)
10. International Seminar on Advances of Nano Materials in Sensing, Energy and Biomedical Applications organised by KSCSTE, BCM College Kottayam on 8th and 9th February 2024.  (Rajimon KJ)
11. Oral Presentation, National Conference on Contemporary Topics in Chemistry, February, 2023 (Mebin Varghese, Second best oral presentation award)
12. Oral Presentation, National Conference, Calicut University, February, 2023 (Rajimon KJ)
13. Oral Presentation, Kerala state Conference, Fatima Mata National College, February, 2023 (Rajimon KJ)
14. Poster Presentation, RSC-PCCP & IISER Desktop conference, May 2021 (Renjith Thomas)
15. Poster Presentation, RSC-PCCP & IISER Desktop conference, May 2021 (Arnav Paul)
16. Oral Presentation, National Conference on Analytical and Materials Chemistry for Everyday Life, February 2021 (Dr T Pooventhiran, Best presentation award)
17. Oral Presentation, India International Science Foundation, November 2020 (Utsab Bhattacharya)
18. Oral Presentation, India International Science Foundation, November 2020 (Arnav Paul)
19. Poster Presentation, International Conference on Supramolecular and Photochemistry, January 2020 (Renjith Thomas)
20. Presentation, Virtual Conference on Computational Chemistry, August 2019 (Athira M John)
21. Poster Presentation, International Conference on Functional Materials St Berchmans College, Changanassery, September 2018 (Renjith Thomas)
22. Poster Presentation, National Seminar on Recent Advances in Chemical Science (RACS 2017), University College, Trivandrum, March 13 & 14, 2017 - Paper Presentation. (Renjith Thomas)
23. Poster Presentation, National Seminar on Supramolecular and Nanochemistry, Assumption College, Changanaserry, November 16 & 17, 2017 - Paper Presentation. (Renjith Thomas)
24. Oral presentation, National Seminar on Advances in Natural Products Chemistry – Thiruchirapalli- February 2002 (Renjith Thomas)
25. Linus Pauling Lecture in Advanced Quantum Mechanics- Bishop Kurialcherry College May 2006 (Renjith Thomas)

Total number 194 H-Index 46 (R. Thomas) 

[194] 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.
[193] 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.
[192] 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. 54 (2025) 3383 – 3392. https://doi.org/10.1039/d4dt02970d.
[191] A.A. Khairbek, M.A.A.-H. Badawi, A.Y.A. Alzahrani, K.J. Rajimon, R. Thomas, Silver-and gold-catalyzed azide- alkyne cycloaddition by functionalized NHC-based polynuclear catalysts: Computational investigation and mechanistic insights, Mol. Catal. 570 (2025) 114708.
[190] 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.
[189] 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.
[188] 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.
[187] 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.
[186] 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.
[185] 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.
[184] 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.
[183] 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.
[182] 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.
[181] 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.
[180] 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). https://doi.org/10.1016/j.bbrc.2025.152501.
[179] P. Surendar, 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.
[178] 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.
[177] 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.
[176] 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.
[175] 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.
[174] 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). https://doi.org/10.1016/j.bbrc.2025.152606.
[173] 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.
[172] 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.
[171] 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.
[170] 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.
[169] 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.
[168] 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.
[167] 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.
[166] 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. (2024) 139346.
[165] M.A.A.-H.A. Badawi, A.Y.A. Alzahrani, M.I. Al-Zaben, N. Badour, A. Khairbek, R. Thomas, A study of the Ni (II) catalyzed ethylene oligomerization and dimerization with various N: N ligands: structure/reactivity/selectivity relationships, New J. Chem. (2024).
[164] 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.
[163] 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.
[162] 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.
[161] 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/10.1080/10406638.2023.2249574.
[160] T.S. Ganesan, N. Elangovan, A. Sirajunnisa, T. Angel, S. Sowrirajan, S. Chandrasekar, D. S. Rajendran 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.
[159] 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.
[158] K.J. Rajimon, N. Sreelakshmi, D.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). https://doi.org/10.1016/j.chphi.2024.100462.
[157] 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.
[156] S.A. Sunny, R. Thomas, others, Exploring Non-Covalent Interactions: A Computational Study of Methyl Acetate in Chloroform and Hexafluoroisopropanol, Chem. Phys. Impact. (2024) 100514.
[155] P. Gobinath, P. Packialakshmi, G. Thilagavathi, N. Elangovan, R. Thomas, R. Surendrakumar, Design, Synthesis of new 4, 5-dibenzylidene-9, 10-diphenyl-1, 2, 7, 8, 9, 10 hexahydroacridine-3, 6-dione derivatives Using Extract of Vitexnegundo: Cytotoxic activity & Molecular docking study, Chem. Phys. Impact. (2024) 100483.
[154] M. Mathew, R. Puchta, R. Thomas, Proton affinity Revisited: Benchmarking computational approaches for accurate predictions, Comput. Theor. Chem. 1233 (2024) 114477.
[153] 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.
[152] 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.
[151] 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.
[150] K.J. Rajimon, D.S. Nair, D. Srinivasaragavan, R. Thomas, Integrated experimental and computational study of a fluorescent Schiff base: Synthesis, characterization, electronic structure properties, and biological potentials of (1E,1’E)-1,1’-(1,4-phenylene) bis(N-(2-chlorophenyl) methanimine) with a focus on molecular docking and dynamics simulation, Chem. Phys. Impact. 8 (2024). https://doi.org/10.1016/j.chphi.2023.100435.
[149] 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.
[148] 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.
[147] 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.
[146] 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.
[145] 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.
[144] 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 dynamics, J. Mol. Struct. 1302 (2024). https://doi.org/10.1016/j.molstruc.2023.137428.
[143] 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.
[142] 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.
[141] 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).
[140] 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.
[139] 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.
[138] 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, Polycycl. Aromat. Compd. 44 (2024) 2332–2353.
[137] 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.
[136] 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. 408 (2024). https://doi.org/10.1016/j.molliq.2024.125404.
[135] J. Geethapriya, A.R. Devaraj, K. Gayathri, R. Swadhi, N. Elangovan, S. Manivel, S. Sowrirajan, R. Thomas, Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly) methanimine followed by computational, quantum mechanical and molecular docking studies, Results Chem. 5 (2023) 100819.
[134] T. Pooventhiran, K.R.S. Murthy, R. Kalambukattu, R.T. Joseph, Study of the Electronic Properties of a Fluoropyrazolecarbonitrile Derivative and Enhancement of Spectral Properties on Adsorption with Fullerene, Biointerface Res. Appl. Chem. 13 (2023) 342.
[133] S.R. Begum, D.J. Rao, K.V.R. Rao, Y. Ramakrishna, N. Elangovan, T. Pooventhiran, R. Thomas, Spectral Characterization and Quantum Mechanical Studies of 5-Amino-2-(6-(2-Hydroxyethyl)-3-Oxononyl) Cyclohex-2-Enone Isolated from a Marine Algae, Biointerface Res. Appl. Chem. 13 (2023). https://doi.org/10.33263/BRIAC135.413.
[132] A. V Ilavarasi, F. Paularokiadoss, L.M. Novena, T. Pooventhiran, S. Erkan, C.A. Celaya, R. Thomas, D.R. Ampasala, T.C. 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.
[131] 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.
[130] 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.
[129] R. Jayachitra, G. Thilagavathi, A. Kanagavalli, N. Elangovan, A. Sirajunnisa, S. Sowrirajan, R. Thomas, Synthesis, Computational, Electronic spectra, and molecular docking studies of 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide, J. Indian Chem. Soc. 100 (2023) 100836. https://doi.org/10.1016/j.jics.2022.100836.
[128] R. Jayachitra, G. Thilagavathi, A. Kanagavalli, N. Elangovan, S. Sowrirajan, R. Thomas, Photophysical properties of (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide; synthesis, characterization, wavefunction and docking studies, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2023.100903.
[127] E.P. Diya, M. Unni, K.J. Rajimon, N. Elangovan, K.R.S. Murthy, R. Thomas, Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)-1-(4-chlorophenyl)-N-(nitrophenyl)methanimine from 4-chloroaniline and 2-nitrobenzaldehyde, Vietnam J. Chem. (2023). https://doi.org/10.1002/vjch.202300001.
[126] 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.
[125] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions (Journal of Molecular Modeling, (2023), 29, 8, (246), 10.1007/s00894-023-05623-3), J. Mol. Model. 29 (2023). https://doi.org/10.1007/s00894-023-05676-4.
[124] A. Kanagavalli, R. Jayachitra, G. Thilagavathi, N. Elangovan, S. Sowrirajan, R. Thomas, Synthesis, characterization, computational, excited state properties, wave function, and molecular docking studies of (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzenesulfonamide, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2023.100885.
[123] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions, J. Mol. Model. 29 (2023). https://doi.org/10.1007/s00894-023-05623-3.
[122] A. Kanagavalli, G. Thilagavathi, R. Jayachitra, N. Elangovan, S. Sowrirajan, K.R. Shadakshara Murthy, R. Thomas, Synthesis, electronic structure, UV--vis, wave function, and molecular docking studies of Schiff base (Z)-N-(Thiazol-2-yl)-4-((Thiophene-2-ylmethylene) Amino) Benzenesulfonamide, Polycycl. Aromat. Compd. 43 (2023) 8710–8728.
[121] R. Jayachitra, M. Padmavathy, A. Kanagavalli, G. Thilagavathi, N. Elangovan, S.Sowrirajan, R. Thomas, Synthesis, computational, experimental antimicrobial activities and theoretical molecular docking studies of (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzenesulfonamide, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2022.100824.
[120] K.J. Rajimon, N. Elangovan, A. Amir Khairbek, R. Thomas, Schiff bases from chlorine substituted anilines and salicylaldehyde: Synthesis, characterization, fluorescence, thermal features, biological studies and electronic structure investigations, J. Mol. Liq. 370 (2023). https://doi.org/10.1016/j.molliq.2022.121055.
[119] 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.
[118] M.A.A. 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.
[117] G. Thilagavathi, R. Jayachitra, A. Kanagavalli, E. N, A. Sirajunnisa, S. S, R. Thomas, Synthesis, computational, molecular docking studies and photophysical properties of (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2022.100835.
[116] G. Thilagavathi, R. Jayachitra, A. Kanagavalli, N. Elangovan, A. Sirajunnisa, K.J. Rajimon, S. Sowrirajan, R. Thomas, (E)-4-((4-chlorobenzylidene)amino)-N-(thiazole-2yl) benzenesulfonamide: Synthesis, characterization and electronic structure theory and docking studies, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2023.100910.
[115] 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.
[114] M.A. Bakht, T. Pooventhiran, R. Thomas, M. Kamal, I.U. Din, N.U. Rehman, I. Ali, N. Ajmal, M.J. Ahsan, Synthesis and Biological Evaluation of Octahydroquinazolinones as Phospholipase A2, and Protease Inhibitors: Experimental and Theoretical Exploration, Molecules. 28 (2023). https://doi.org/10.3390/molecules28041944.
[113] J.M. Thomas, R. Thomas, Study of Non-Covalent Interactions Present in the Tapinarof–Ethanol System with Special Emphasis on Hydrogen-Bonding Interactions, J. Phys. Chem. B. 0 (2023) null. https://doi.org/10.1021/acs.jpcb.3c03152.
[112] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Electronic Structure, Solvation Effects and Wave Function Based Properties of a New Triazole Based Symmetric Chromene Derivative of Apigenin, Polycycl. Aromat. Compd. 43 (2023) 2810–2822. https://doi.org/10.1080/10406638.2022.2055583.
[111] 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.
[110] 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.
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[108] 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) 133472. https://doi.org/10.1016/j.molstruc.2022.133472.
[107] J. Geethapriya, A. Shanthidevi, M. Arivazhagan, N. Elangovan, S. Sowrirajan, S. Manivel, R. Thomas, Synthesis, characterization, computational, excited state properties, wave function and molecular docking studies of (E)-1-(perfluorophenyl)-N-(p-tolyl) methanimine, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100785.
[106] G. Prathiksha, T. Pooventhiran, M. Afroz 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.
[105] 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.
[104] T.S. Ganesan, N. Elangovan, V. Vanmathi, S. Sowrirajan, S. Chandrasekar, K.R.S. Murthy, R. Thomas, Spectroscopic, Computational(DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6,6-((1,2-phenylenebis(azaneylylidene))bis(methaneylylidene))bis(2-methoxyphenol) from o-phenylenediamine and 3- methoxysalicylaldehyde, J. Indian Chem. Soc. 99 (2022) 100713. https://doi.org/10.1016/j.jics.2022.100713.
[103] 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.
[102] O.A.A. Ali, N. Elangovan, S.F. Mahmoud, M.S. El-Gendey, H.Z.E. Elbasheer, S.M. El-Bahy, R. Thomas, Synthesis, characterization, vibrational analysis and computational studies of a new Schiff base from pentafluoro benzaldehyde and sulfanilamide, J. Mol. Struct. 1265 (2022). https://doi.org/10.1016/j.molstruc.2022.133445.
[101] C. Bhaskar, N. Elangovan, S. Sowrirajan, S. Chandrasekar, O.A.A. Ali, S.F. Mahmoud, R. Thomas, Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di (m-chlorobenzyl)(dichloro)(4, 7-diphenyl-1, 10-phenanthroline) tin (IV) complex, J. Mol. Struct. 1267 (2022) 133542.
[100] 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. 1266 (2022). https://doi.org/10.1016/j.molstruc.2022.133464.
[99] R. Muthukumar, M. Karnan, N. Elangovan, M. Karunanidhi, V. Sankarapandian, R. Thomas, Synthesis, spectral, computational, wavefunction and molecular docking studies of 4-((thiophene-2-ylmethylene) amino) benzenesulfonamide from sulfanilamide and thiophene-2-carbalaldehyde, J. Indian Chem. Soc. (2022) 100718.
[98] 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.
[97] 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.
[96] 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.
[95] S. Manivel, B. S Gangadharappa, N. Elangovan, R. Thomas, O.A. Abu 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.
[94] T. Pooventhiran, B.S. Gangadharappa, O.A.A. 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.
[93] Y.S. Mary, V.S. Kumar, Y.S. Mary, R. KS, 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.
[92] 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.
[91] T. Pooventhiran, R. Thomas, Hydrogen bonds between valsartan and solvents (water and methanol): Evidences for solvation dynamics using local energy decomposition and abinitio molecular dynamics analysis, J. Mol. Liq. 354 (2022). https://doi.org/10.1016/j.molliq.2022.118856.
[90] N. Elangovan, R. Thomas, S. Sowrirajan, K.P. Manoj, A. Irfan, Synthesis, Spectral Characterization, Electronic Structure and Biological Activity Screening of the Schiff Base 4-((4-Hydroxy-3-Methoxy-5-Nitrobenzylidene)Amino)-N-(Pyrimidin-2-yl)Benzene Sulfonamide from 5-Nitrovaniline and Sulphadiazene, Polycycl. Aromat. Compd. 42 (2022) 6818–6835. https://doi.org/10.1080/10406638.2021.1991392.
[89] 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/10.1016/j.molstruc.2021.131762.
[88] A. Latha, N. Elangovan, K.P. Manoj, M. Keerthi, K. Balasubramani, S. Sowrirajan, S. Chandrasekar, R. Thomas, Synthesis, XRD, spectral, structural, quantum mechanical and anticancer studies of di(p-chlorobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100540.
[87] 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 propert, J. Mol. Struct. 1250 (2022) 131700.
[86] 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.
[85] A. Paul, R. Thomas, Evidences for sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols in aqueous solution, J. Mol. Liq. 348 (2022). https://doi.org/10.1016/j.molliq.2021.118078.
[84] A. 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 Fur Phys. Chemie. 236 (2022) 239–255. https://doi.org/10.1515/zpch-2020-1705.
[83] 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). https://doi.org/10.1016/j.saa.2021.120233.
[82] 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.
[81] 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.
[80] F. Paularokiadoss, T. Christopher 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.
[79] D. Margetic, R. Thomas, Photosensitizers and Their Applications, 2022. https://doi.org/10.52305/KWAV1221.
[78] 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.
[77] 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/https://doi.org/10.1016/j.molliq.2022.119289.
[76] J.S. Al-Otaibi, Y.S. Mary, R. Thomas, B. Narayana, Theoretical Studies into the Spectral Characteristics, Biological Activity, and Photovoltaic Cell Efficiency of Four New Polycyclic Aromatic Chalcones, Polycycl. Aromat. Compd. 42 (2022) 608–622. https://doi.org/10.1080/10406638.2020.1747097.
[75] J.S. Al-Otaibi, A.H. Almuqrin, Y. Sheena 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.
[74] 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.
[73] 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.
[72] 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.
[71] Y.S. Mary, Y. Sheena 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.
[70] 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.
[69] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (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.
[68] 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.
[67] J. Geethapriya, A. Shanthidevi, M. Arivazhagan, N. Elangovan, R. Thomas, Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide, J. Indian Chem. Soc. 99 (2022) 100418. https://doi.org/10.1016/j.jics.2022.100418.
[66] 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.
[65] T. Pooventhiran, N. Al-Zaqri, A. Alsalme, U. Bhattacharyya, R. Thomas, Structural aspects, conformational preference and other physico-chemical properties of Artesunate and the formation of self-assembly with graphene quantum dots: A first principle analysis and surface enhancement of Raman activity investigation, J. Mol. Liq. 325 (2021) 114810.
[64] Y.S. Mary, Y.S. Mary, R. Thomas, B. Narayana, S. Samshuddin, B.K. Sarojini, S. Armaković, S.J. Armaković, G.G. Pillai, Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity, Polycycl. Aromat. Compd. 41 (2021) 825–840. https://doi.org/10.1080/10406638.2019.1624974.
[63] N. Al-Zaqri, T. Pooventhiran, D.J. Rao, A. Alsalme, I. Warad, R. Thomas, Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod, J. Mol. Struct. 1227 (2021). https://doi.org/10.1016/j.molstruc.2020.129685.
[62] R. Ramalakshmi, S.S. Mary, S.S. Kirupavathy, S. Muthu, R. Thomas, Growth, spectral, optical, electrical and computational analysis of sodium oxalate single crystals, Heliyon. 7 (2021) e06527.
[61] D.J. Rao, Y.S. Mary, Y.S. Mary, K.S. Resmi, R. Thomas, Structure, Spectral Features, Bioactivity and Light Harvesting Properties of Methyl and Dimethyl Anthracene: Experimental and First Principle Studies, Polycycl. Aromat. Compd. 41 (2021) 2003–2017. https://doi.org/10.1080/10406638.2019.1709083.
[60] K. Suryanarayana, A.R. Robert, N. Kerru, T. Pooventhiran, R. Thomas, S. Maddila, S.B. Jonnalagadda, Design, synthesis, anticancer activity and molecular docking analysis of novel dinitrophenylpyrazole bearing 1,2,3-triazoles, J. Mol. Struct. 1243 (2021). https://doi.org/10.1016/j.molstruc.2021.130865.
[59] U. Bhattacharyya, R. Thomas, R. Puchta, The proton sponge 1,8-bis(dimethylamino)naphthalene : The quicker-picker-upper also for s-block metal cations?, Chem. Phys. Lett. (2021) 138735. https://doi.org/https://doi.org/10.1016/j.cplett.2021.138735.
[58] Z. Ullah, R. Thomas, Markovnikov versus anti-Markovnikov addition and C–H activation: Pd–Cu synergistic catalysis, Appl. Organomet. Chem. 35 (2021) e6077. https://doi.org/10.1002/aoc.6077.
[57] T. Pooventhiran, E.F. Marondedze, P.P. Govender, U. Bhattacharyya, D.J. Rao, E.S. Aazam, J.M. Kuthanapillil, E. Tomlal Jose, R. Thomas, Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics, J. Mol. Model. 27 (2021). https://doi.org/10.1007/s00894-021-04885-z.
[56] F.A. Alharthi, N. Al-Zaqri, A. Alsalme, A. Al-Taleb, T. Pooventhiran, R. Thomas, D.J. Rao, Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations, J. Mol. Liq. 324 (2021) 115134.
[55] A. Irfan, M. Imran, M. Khalid, M. Sami Ullah, N. Khalid, M.A. Assiri, R. Thomas, S. Muthu, M.A. Raza Basra, M. Hussein, A.G. Al-Sehemi, M. Shahzad, Phenolic and flavonoid contents in Malva sylvestris and exploration of active drugs as antioxidant and anti-COVID19 by quantum chemical and molecular docking studies, J. Saudi Chem. Soc. 25 (2021). https://doi.org/10.1016/j.jscs.2021.101277.
[54] A. Irfan, M. Imran, R. Thomas, M.A.R. Basra, S. Ullah, A.G. Al-Sehemi, M.A. Assiri, Exploring the effect of oligothiophene and acene cores on the optoelectronic properties and enhancing p- and n-type ability of semiconductor materials, J. Sulfur Chem. 42 (2021) 180–192. https://doi.org/10.1080/17415993.2020.1830401.
[53] T. Pooventhiran, R. Thomas, U. Bhattacharyya, S. Sowrirajan, A. Irfan, D.J. Rao, Structural aspects, reactivity analysis, wavefunction based properties, cluster formation with helicene and subsequent detection from surface enhancement in Raman spectra of triclabendazole studies using first principle simulations, Vietnam J. Chem. 59 (2021) 887–901. https://doi.org/10.1002/vjch.202100067.
[52] A. Alsalme, T. Pooventhiran, N. Al-Zaqri, D.J. Rao, R. Thomas, Structural, physico-chemical landscapes, ground state and excited state properties in different solvent atmosphere of Avapritinib and its ultrasensitive detection using SERS/GERS on self-assembly formation with graphene quantum dots, J. Mol. Liq. 322 (2021). https://doi.org/10.1016/j.molliq.2020.114555.
[51] L. Guo, M. Zhu, J. Chang, R. Thomas, R. Zhang, P. Wang, X. Zheng, Y. Lin, R. Marzouki, Corrosion Inhibition of N80 Steel by Newly Synthesized Imidazoline Based Ionic Liquid in 15% HCl Medium: Experimental and Theoretical Investigations, Int. J. Electrochem. Sci. 16 (2021) 2.
[50] N. Elangovan, R. Thomas, S. Sowrirajan, A. Irfan, Synthesis, spectral and quantum mechanical studies and molecular docking studies of Schiff base (E)2-hydroxy-5-(((4-(N-pyrimidin-2-yl)sulfamoyl)phenyl)imino)methyl benzoic acid from 5-formyl salicylic acid and sulfadiazine, J. Indian Chem. Soc. 98 (2021). https://doi.org/10.1016/j.jics.2021.100144.
[49] P. Surendar, T. Pooventhiran, S. Rajam, U. Bhattacharyya, A. Bakht, R. Thomas, Quasi liquid Schiff bases from trans -2-hexenal and cytosine and l -leucine with potential antieczematic and antiarthritic activities : Synthesis , structure and quantum mechanical studies, J. Mol. Liq. 334 (2021) 116448. https://doi.org/10.1016/j.molliq.2021.116448.
[48] P. Surendar, T. Pooventhiran, N. Al-Zaqri, S. Rajam, D.J. Rao, R. Thomas, Synthesis of three quasi liquid Schiff bases between hexanal and adenine, cytosine, and l-leucine, structural interpretation, quantum mechanical studies and biological activity prediction, J. Mol. Liq. (2021). https://doi.org/10.1016/J.MOLLIQ.2021.117305.
[47] S.K. Loke, E. Pagadala, V. Srinivasadesikan, R.J.R.S. Thanapaul, T. Pooventhiran, R. Thomas, G. Naganjaneyulu, R.K. Kottalanka, Unprecedented biological evaluation of Zn(II) complexes supported by “Self-adjustable” acyclic diiminodipyrromethane Schiff’s bases: DFT, molecular docking; biological activity studies, Inorg. Chem. Commun. 133 (2021). https://doi.org/10.1016/j.inoche.2021.108936.
[46] N. Al-Zaqri, T. Pooventhiran, F.A. Alharthi, U. Bhattacharyya, R. Thomas, Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib, J. Mol. Liq. 325 (2021). https://doi.org/10.1016/j.molliq.2020.114765.
[45] A. Irfan, M. Imran, R. Thomas, M.W. Mumtaz, M.A.R. Basra, S. Ullah, M.A. Assiri, A.G. Al-Sehemi, An exploration of the optoelectronic nature of 4,4-difluoro-8-(C4H3 X)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) (BODIPY) systems, J. Comput. Electron. 20 (2021) 368–376. https://doi.org/10.1007/s10825-020-01597-0.
[44] U. Bhattacharyya, T. Pooventhiran, R. Thomas, Adsorption of the drug bempedoic acid over different 2D/3D nanosurfaces and enhancement of Raman activity enabling ultrasensitive detection: First principle analysis, Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 254 (2021). https://doi.org/10.1016/j.saa.2021.119630.
[43] A.M. John, R. Thomas, S.P. Balakrishnan, N. Al-Zaqri, A. Alsalme, I. Warad, Diazo-pyrazole analogues as photosensitizers in dye sensitised solar cells: tuning for a better photovoltaic efficiency using a new modelling strategy using experimental and computational data, Zeitschrift Für Phys. Chemie. (2021). https://doi.org/10.1515/ZPCH-2020-1722.
[42] Y.S. Priya, K.R. Rao, P. V Chalapathi, A. Veeraiah, K.E. Srikanth, Y.S. Mary, R. Thomas, Intricate spectroscopic profiling, light harvesting studies and other quantum mechanical properties of 3-phenyl-5-isooxazolone using experimental and computational strategies, J. Mol. Struct. 1203 (2020) 127461. https://doi.org/10.1016/j.molstruc.2019.127461.
[41] J.S. Al-Otaibi, A.H. Almuqrin, Y.S. Mary, Y.S. Mary, R. Thomas, Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC, J. Mol. Model. 26 (2020). https://doi.org/10.1007/s00894-020-04528-9.
[40] A.H. Almuqrin, J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities, J. Biomol. Struct. Dyn. (2020) 1–7. https://doi.org/10.1080/07391102.2020.1790420.
[39] S. Beegum, Y.S. Mary, Y.S. Mary, R. Thomas, S. Armaković, S.J. Armaković, J. Zitko, M. Dolezal, C. Van Alsenoy, Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools, Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 224 (2020) 117414.
[38] Z. Ullah, R. Thomas, Mechanistic insights can resolve the low reactivity and selectivity issues in intermolecular Rauhut–Currier (RC) reaction of γ-hydroxyenone, New J. Chem. 44 (2020) 12857–12865. https://doi.org/10.1039/D0NJ02732D.
[37] V.S. Kumar, Y.S. Mary, K. Pradhan, D. Brahman, Y.S. Mary, R. Thomas, M.S. Roxy, C.V. Alsenoy, Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound, J. Mol. Struct. 1199 (2020). https://doi.org/10.1016/j.molstruc.2019.127035.
[36] K.E. Srikanth, A. Veeraiah, T. Pooventhiran, R. Thomas, K.A. Solomon, C.J.S. Raju, J.N.L. Latha, Detailed molecular structure (XRD), conformational search, spectroscopic characterization (IR, Raman, UV, fluorescence), quantum mechanical properties and bioactivity prediction of a pyrrole analogue, Heliyon. 6 (2020) e04106.
[35] S. Jeeva, S. Muthu, R. Thomas, B.R. Raajaraman, G. Mani, G. Vinitha, Co-crystals of urea and hexanedioic acid with third-order nonlinear properties: An experimental and theoretical enquiry, J. Mol. Struct. 1202 (2020). https://doi.org/10.1016/j.molstruc.2019.127237.
[34] N. Al-Zaqri, T. Pooventhiran, A. Alsalme, I. Warad, A.M. John, R. Thomas, Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins, J. Mol. Liq. 318 (2020). https://doi.org/10.1016/j.molliq.2020.114082.
[33] Y.S. Mary, G. Yalcin, Y.S. Mary, K.S. Resmi, R. Thomas, T. Önkol, E.N. Kasap, I. Yildiz, Spectroscopic, quantum mechanical studies, ligand protein interactions and photovoltaic efficiency modeling of some bioactive benzothiazolinone acetamide analogs, Chem. Pap. 74 (2020) 1957–1964. https://doi.org/10.1007/s11696-019-01047-7.
[32] A. Irfan, M. Imran, R. Thomas, M.W. Mumtaz, M.A. Qayyum, S. Ullah, M.A. Assiri, A.G. Al-Sehemi, Exploration of electronic nature and intrinsic mobility of 10-(1,3-Dithiol-2-ylidene)anthracene based organic semiconductor materials, Optik (Stuttg). (2020) 165530. https://doi.org/https://doi.org/10.1016/j.ijleo.2020.165530.
[31] A.H. Almuqrin, J.S. Al-Otaibi, Y.S. Mary, R. Thomas, S. Kaya, D.Ö. Işın, Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene, J. Mol. Model. 26 (2020). https://doi.org/10.1007/s00894-020-04485-3.
[30] A.M. John, J. Jose, R. Thomas, K.J. Thomas, S.P. Balakrishnan, Spectroscopic and TDDFT investigation of highly selective fluoride sensors by substituted acyl hydrazones, Spectrochim. Acta Part A Mol. Biomol. Spectrosc. (2020) 118329. https://doi.org/10.1016/j.saa.2020.118329.
[29] T. Pooventhiran, U. Bhattacharyya, D.J. Rao, V. Chandramohan, P. Karunakar, A. Irfan, Y.S. Mary, R. Thomas, Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate, Struct. Chem. 31 (2020) 2475–2485. https://doi.org/10.1007/s11224-020-01607-8.
[28] A. Bielenica, S. Beegum, Y.S. Mary, Y.S. Mary, R. Thomas, S. Armaković, S.J. Armaković, S. Madeddu, M. Struga, C. Van Alsenoy, Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea, J. Mol. Struct. 1205 (2020) 127587. https://doi.org/10.1016/j.molstruc.2019.127587.
[27] A. Alsalme, T. Pooventhiran, N. Al-Zaqri, D.J. Rao, S.S. Rao, R. Thomas, Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity, J. Mol. Model. 26 (2020) 341. https://doi.org/10.1007/s00894-020-04603-1.
[26] A. Irfan, M. Imran, R. Thomas, M.W. Mumtaz, M.A.R. Basra, S. Ullah, A.G. Al-Sehemi, M.A. Assiri, Hole transport nature exploration of 4,4-Difluoro-8-(C4H3X)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) (BODIPY) systems, Mol. Simul. (2020) 1–6. https://doi.org/10.1080/08927022.2020.1820005.
[25] J.S. Al-Otaibi, Y.S. Mary, S. Armaković, R. Thomas, Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT, J. Mol. Struct. 1202 (2020). https://doi.org/10.1016/j.molstruc.2019.127316.
[24] D. Majumdar, Y. Agrawal, R. Thomas, Z. Ullah, M.K. Santra, S. Das, T.K. Pal, K. Bankura, D. Mishra, Syntheses, characterizations, crystal structures, DFT/TD-DFT, luminescence behaviors and cytotoxic effect of bicompartmental Zn (II)-dicyanamide Schiff base coordination polymers: An approach to apoptosis, autophagy and necrosis type classical cell death, Appl. Organomet. Chem. 34 (2020). https://doi.org/10.1002/aoc.5269.
[23] E. Appalanaidu, M.R. Busireddy, K.E. Srikanth, B.V.S. Reddy, V.J. Rao, R. Thomas, Synthesis of Selenium Based DII-A-DI-A-DII Type Small Molecular e-Donors Employing Stille Coupling and Their Thermal, Electrochemical and Photovoltaic Properties, ChemistrySelect. 5 (2020) 13800–13806. https://doi.org/10.1002/slct.202003216.
[22] J.S. Al-Otaibi, A.H. Almuqrin, Y.S. Mary, R. Thomas, Modeling the conformational preference, spectroscopic properties, UV light harvesting efficiency, biological receptor inhibitory ability and other physico-chemical properties of five imidazole derivatives using quantum mechanical and molecular mechanics tools, J. Mol. Liq. 310 (2020). https://doi.org/10.1016/j.molliq.2020.112871.
[21] K. Haruna, V.S. Kumar, S.J. Armaković, S. Armaković, Y.S. Mary, R. Thomas, S.A. Popoola, A.R. Almohammedi, M.S. Roxy, A.A. Al-Saadi, Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron, Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 228 (2020). https://doi.org/10.1016/j.saa.2019.117580.
[20] D. Majumdar, S. Das, R. Thomas, Z. Ullah, S.S. Sreejith, D. Das, P. Shukla, K. Bankura, D. Mishra, Syntheses, X-ray crystal structures of two new Zn (II)-dicyanamide complexes derived from H2vanen-type compartmental ligands: Investigation of thermal, photoluminescence, in vitro cytotoxic effect and DFT-TDDFT studies, Inorganica Chim. Acta. 492 (2019) 221–234.
[19] D.A. Thadathil, S. Varghese, K.B. Akshaya, R. Thomas, A. Varghese, An Insight into Photophysical Investigation of (E)-2-Fluoro-N’-(1-(4-Nitrophenyl)Ethylidene)Benzohydrazide through Solvatochromism Approaches and Computational Studies, J. Fluoresc. 29 (2019) 1013–1027. https://doi.org/10.1007/s10895-019-02415-y.
[18] K. Haruna, V. S.Kumar, S. Mary, S.A.Popoola, RenjithThomas, M.S.Roxy, A.A.Al-Saadi, Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea, Heliyon. 5 (2019) e01987.
[17] Y.S. Mary, Y.S. Mary, K.S. Resmi, R. Thomas, DFT and molecular docking investigations of oxicam derivatives, Heliyon. 5 (2019). https://doi.org/10.1016/j.heliyon.2019.e02175.
[16] M. Smitha, Y.S. Mary, K. Pradhan, D. Brahman, Y.S. Mary, R. Thomas, R. Pavithran, C. Van Alsenoy, RETRACTED: Synthesis, spectral characterisation, quantum mechanical analysis and light harvesting properties of two azoimidazole analogues, (2019).
[15] Y.S. Mary, Y.S. Mary, K.S. Resmi, V.S. Kumar, R. Thomas, B. Sureshkumar, Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues, Heliyon. 5 (2019) e02825. https://doi.org/10.1016/j.heliyon.2019.e02825.
[14] A. Afzal, M.S. Thayyil, M. Shariq, Y.S. Mary, K.S. Resmi, R. Thomas, N. Islam, A.J. Abinu, Anti‐Cancerous Brucine and Colchicine: Experimental and Theoretical Characterization, ChemistrySelect. 4 (2019) 11441–11454. https://doi.org/10.1002/slct.201902698.
[13] T. Sajini, R. Thomas, B. Mathew, Rational design and synthesis of photo-responsive molecularly imprinted polymers for the enantioselective intake and release of L-phenylalanine benzyl ester on multiwalled carbon nanotubes, Polymer (Guildf). 173 (2019) 127–140. https://doi.org/10.1016/j.polymer.2019.04.031.
[12] A. Matondo, R. Thomas, P.V. Tsalu, C.T. Mukeba, V. Mudogo, α-methylation and α-fluorination electronic effects on the regioselectivity of carbonyl groups of uracil by H and triel bonds in the interaction of U, T and 5FU with HCl and TrH 3 (Tr = B, Al), J. Mol. Graph. Model. 88 (2019) 237–246. https://doi.org/10.1016/j.jmgm.2019.02.006.
[11] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Quantum mechanical and photovoltaic studies on the cocrystals of hydrochlorothiazide with isonazid and malonamide, J. Mol. Struct. 1197 (2019) 719–726. https://doi.org/10.1016/j.molstruc.2019.07.110.
[10] R. Thomas, Y.S. Mary, K.S. Resmi, B. Narayana, B.K. Sarojini, G. Vijayakumar, C. Van Alsenoy, Two neoteric pyrazole compounds as potential anti-cancer agents: Synthesis, electronic structure, physico-chemical properties and docking analysis, J. Mol. Struct. 1181 (2019) 455–466.
[9] T. Sajini, R. Thomas, B. Mathew, Computational Design and Fabrication of Enantioselective Recognition Sorbents for L-phenylalanine Benzyl Ester on Multiwalled Carbon Nanotubes Using Molecular Imprinting Technology, Chinese J. Polym. Sci. (English Ed. 37 (2019) 1305–1318. https://doi.org/10.1007/s10118-019-2282-4.
[8] R. Thomas, Y.S. Mary, K.S. Resmi, B. Narayana, S.B.K. Sarojini, S. Armaković, S.J. Armaković, G. Vijayakumar, C. Van Alsenoy, B.J. Mohan, Synthesis and spectroscopic study of two new pyrazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential, J. Mol. Struct. 1181 (2019) 599–612.
[7] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, C.Y. Panicker, R. Thomas, Cocrystals of pyrazinamide with p-toluenesulfonic and ferulic acids: DFT investigations and molecular docking studies, J. Mol. Struct. 1175 (2019) 916–926. https://doi.org/10.1016/j.molstruc.2018.08.055.
[6] K.R. P.R., Y.S. Mary, A. Fernandez, A.P. S, Y.S. Mary, R. Thomas, Single crystal XRD, DFT investigations and molecular docking study of 2- ((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino)naphthalene-1,4-dione as a potential anti- cancer lead molecule, Comput. Biol. Chem. 78 (2019) 153–164. https://doi.org/10.1016/j.compbiolchem.2018.11.022.
[5] M. Hossain, R. Thomas, Y.S. Mary, K.S.Resmi, S. Armaković, S.J. Armaković, A.K. Nanda, G. Vijayakumar, C. Van Alsenoy, Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study, J. Mol. Struct. 1158 (2018) 176–196. https://doi.org/10.1016/j.molstruc.2018.01.029.
[4] R. Thomas, M. Hossain, Y.S. Mary, K.S. Resmi, S. Armaković, S.J. Armaković, A.K. Nanda, V.K. Ranjan, G. Vijayakumar, C. Van Alsenoy, Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations, J. Mol. Struct. 1158 (2018) 156–175. https://doi.org/10.1016/J.MOLSTRUC.2018.01.021.
[3] Y.S. Mary, P.B. Miniyar, Y.S. Mary, K.S. Resmi, C.Y. Panicker, S. Armaković, S.J. Armaković, R. Thomas, B. Sureshkumar, Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential, J. Mol. Struct. 1173 (2018). https://doi.org/10.1016/j.molstruc.2018.07.026.
[2] S. Hosna, D.E. Janzen, Y.S. Mary, K.S. Resmi, R. Thomas, R. Mohamed, S. Wajda, Molecular structure, spectroscopic, dielectric and thermal study, nonlinear optical properties, natural bond orbital, HOMO-LUMO and molecular docking analysis of (C6Cl2O4) (C10H14N2F)2·2H2O, Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 204 (2018) 328–339. https://doi.org/10.1016/J.SAA.2018.06.062.
[1] M.K. Varghese, R. Thomas, N. V Unnikrishnan, C. Sudarsanakumar, Molecular dynamics simulations of xDNA, Biopolym. Orig. Res. Biomol. 91 (2009) 351–360.

1. Photosensitizers and Applications (Edited by Davor Margetic and Renjith Thomas), Nova Publishers 2021
2. Chapter: Renjith Thomas, T Pooventhiran, Comprehensive quantum mechanical study of structural features, reactivity, molecular properties and wave function based characteristics of Capmatinib, (Ed Dibya R Pai) Advanced Materials and Nano systems: Theory and Experiment, Bentham Publishers, 2021
3. Chapter: Renjith Thomas, Anila Skariah Sars Covid-2 : Vaccines, drug repurposing, global heath security and mental well-being, (Ed Dhiraj Singh) Covid-10 Crisis and India, New Delhi June 2021

NPTEL course (2018) : Atomic structure and chemical Bonding offered by Indian Institute of Technology Madras.

1. Coordinator of Summer Internship on Advanced Academic Writing, St Berchmans College, May 13-212025
2. Chairman, National Conference on Contemporary Topics in Chemistry, St Berchmans College, February, 2023
3. Chairman, National Science Day celebrations of Kerala Academy of Sciences at St Berchmans College, February 28, 2023
4. Organiser, National Science Day celebrations of Kerala Academy of Sciences at BAM College, February 28, 2023
5. Coordinator, Alumni Lecture Series, Dept of Chemistry, St Berchmans College, 2020
6. Advisory Board, Progress and Promises in Chemical Sciences, CHRIST, Bangalore, 2019
7. Advisory Board, International Conference on Advanced Nanomaterials for Energy, Engineering, Medical and Biological Applications, 15-18 December 2019
8. Committee member: International Conference of Functional Materials: Venue: St Berchmans College 11, 12 December 2018
9. Organizing Secretary: UGC sponsored First Indian National Seminar on Emerging Trends in Chemoinformatics: Venue: St Berchmans College 7,8,9 March 2006

EDITOR 

REVIEWER  Source: Scopus (January 2025)

ACS applied bio materials (1), ACS applied energy materials (2), ACS applied nano materials (1), ACS omega (10), Advanced theory and simulations (2), Anais da Academia Brasileira de Ciências (2), Analytical chemistry letters (2), Applied organometallic chemistry (1), Arabian journal of chemistry (3), Archives of pharmacal research (1), Aspects of molecular medicine (3), Bulletin of Materials Science (1), Carbohydrate research (1), Catalysts (1), Chemical data collections (1), Chemical papers (1), Chemical physics impact (48), Chemical research in toxicology (1), Chemické zvesti (4), Chemistry (1), Chemistry & biodiversity (5), ChemistrySelect (30), Coatings (3), Colloids and surfaces (1), Computational and theoretical chemistry (9), Computational biology and chemistry (2), Crystal growth & design (1), CrystEngComm (2), Drug delivery (1), Enzyme and microbial technology (1), Food chemistry (4), Future medicinal chemistry (4), Heliyon (17), In silico pharmacology (6), Industrial & engineering chemistry research (1), Inorganic chemistry communications (5), Inorganica Chimica Acta (2), International journal of biological macromolecules (1), International journal of quantum chemistry (2), Iranian journal of science and technology. Transaction A, Science (1), Journal of analytical atomic spectrometry (1), Journal of biochemical and molecular toxicology (1), Journal of biomolecular structure and dynamics (16), Journal of computational biophysics and chemistry (11), Journal of Industrial and Engineering Chemistry (5), Journal of mathematical and fundamental Sciences (1), Journal of molecular graphics & modelling (2), Journal of molecular liquids (18), Journal of molecular modeling (54), Journal of molecular structure (53), Journal of organometallic chemistry (1), Journal of photochemistry and photobiology (4), Journal of physical organic chemistry (1), Journal of sulfur chemistry (1), Journal of Taibah University Medical Sciences (4), Journal of the Indian Chemical Society (15), Journal of the Iranian Chemical Society (1), Materials chemistry and physics (3), Materials (2), Molecular Systems Design and Engineering (4), Molecules (4), Nanomaterials (1), Physical chemistry chemical physics (2), PloS one (1), Polycyclic aromatic compounds (10), Research on chemical intermediates (4), Results in chemistry (10), Spectrochimica acta (6), Spectroscopy letters (10), Surfaces and interfaces (7), Symmetry (1), The journal of physical chemistry (1), Theoretical Chemistry accounts (2), Toxicology reports (1), Waste and biomass valorization (1).

1. Fellow, Royal Chemical Society, London (FRSC)
2. Member, American Chemical Society (ACS)
3. Fellow, Indian Chemical Society (FICS)
4. Fellow, Young Academy of India
5. Member, Chemistry Research Society of India (CRSI)
6. Life member, Indian Society for Atomic and Molecular Physics (ISAMP)
7. Life Fellow, Indian Society for Radiation and Photochemical Sciences (ISRAPS)
8. Member, Chinese Chemical Society
9. Member, Kerala Academy of Sciences
10. Hon member, Kerala Theoretical Physics Research Initiative
11. Member, Kerala Magnetic Resonance Society

• Member, Boards of Studies in Chemistry, St Jospehs College (Autonomous), Irinjalakuda
• FYUGP Expert Committe, BAM College, Thuruthikad
• FYUGP Expert Committe, St Dominics College, Kangirapally
• PhD thesis adjudicator, Madras University, Manipal Academy of Higher Education (MAHE)
• MSc thesis adjudicator, Univeristy of Johannesberg, South Africa
• PhD doctoral committee, University of Congo, Kingshasa, Congo

Current roles

• Dean: Global Partnerships, Innovation and Outreach (2024-)
• Research Supervisor: Mahatma Gandhi University
• Director: Centre for Theoretical and Computational Chemistry (2022-)
• Director: Berchmans Centre of Global Academic Excellence (2025-)
• Director: Dr George Padanilam Centre for Disability Studies (2025-)
• Director: Berchmans Centre for Entrepreneurship and Innovations (2024-)
• Member: IQAC (2021-)

Previous Roles

• Head, Department of Chemistry (2022-24)
• Chairman, Board of Studies in Chemistry, St Berchmans College (2022-)
• Secretary, Board of Studies in Chemistry, St Berchmans College (2020-22)
• Chairman of several PG and UG Board of Examminers (2014-)
• Programme Officer, NSS (2005-2008)
• Director: Department of Short-Term Programs, St Berchmans College (2021-22)
• Director: Centre for Interdisciplinary Research, St Berchmans College (2021-22)
• Advisor to College Union (2018-22)
• Member: Academic Core Group (2018-19)
• Coordinator: SB College Scholarships (2015-)
• Secretary and elected member: Staff Council (2012-15)
• Member and Criteria Head: IQAC (2021-)
• Elected Member: Cooperative Society (2010-2013)
• Secretary, SB College Alumni Association (2013-19)
• Coordinator: General Time Table (2014-)
• Coordinating secretary: Deanship regulations drafting committee (2022-)
• Member: Policy drafting committee (2021-)
• Member: Library committee
• Member: Purchase committee
• Member: Examination malpractice enquiry commission (2022-24)

• Personal website: www.thertlab.org
• Scholar: https://scholar.google.co.in/citations?hl=en&user=3Vj0QjsAAAAJ
• Scopus:  https://www.scopus.com/authid/detail.uri?authorId=55481779800
• ORCHID ID: 0000-0003-0011-633X
• WoS: P-7028-2019 
• VIDWAN: 218274

Current Research Group

Post Doctoral Researchers

• Dr Ali Khairbek (Post Doc- remote) (2024-)
• Dr Rehan Sulay (Post Doc 2024-)
• Dr Athira Maria John (Post Doc 2025-)

PhD Students

• Rajimon KJ, Aspire Fellow (PhD student) Organic Chemistry, Synthesis
• Manjesh Mathew (PhD student) Theoretical Chemistry, Proton Sponges
• Francis Thomas (PhD student) Theoretical Chemistry, Solvation Dynamics
• Sneha Sunny (PhD student) Theoretical Chemistry, Non Covalent Interactions
• Meera Kattoor, KCSTEC Fellow & CSIR JRF (PhD student) Theoretical Chemistry, Machine Learning

Alumni

• Dr T Pooventhiran (Post Doc 2019-22), POst doc IISER, Kolkatta, currently at KE Enginnering College, Associate Professor
• Dr Jisha Mary Thomas (Post Doc) (2022-), currently at Christ University, Assistant Professor
• Dr N Elangovan (Post Doc) (2021-23), currently at Saveetha University, Researcher
•  Dr Mekha Susan Rajan (Post Doc) (2022-23), currently at CUSAT, post doc

Visitors

• Ms Athira Maria John, CHRIST, Bangalore (2019)
• Mr Arnav Paul, NISER Bhubaneshwar (2021) (YSL Fellow)
• Ms Prathyusha, IISER Thiruvananthapuram (2022) (YSL Fellow)
• Dr Santhy Mathew St Joseph’s College, Bangalore (2022) (Visiting Faculty)
• Mr Tobin Varkey Simpson, St Joseph’s College, Bangalore (2022, 2023) (Visiting Faculty)
• Fr Dr Roshan Castellano, Research Director, St Joseph’s University, Bangalore (February 2023) (Visiting Faculty)
• Dr Renjith Pillai, University of Alabama, USA (2023-24) (Visiting Student)
• Alen Binu Abraham, Autonomous University of Madrid, Spain(2023-24) (Erasmus Mundus Fellow)

1. Lecture, Internship on Advanced Academic Communication, St Berchmans College, May 13-21, 2025
2. Invited Talk, Kerala Academy of Sciences, School of bIosciences, Mahatma Gandhi University, March 5, 2025
3. Invited Talk, Chemical Sciences for a Sustainable Tomorrow: Synergy and Solutions." (CSSTSS-2025), St Jospeh University, Karnataka, February , 2025 
4. Invited Talk, National conference on Frontiers in Polymer science and Technology on Vignan Universiy, Guntur, Andra Pradesh, India, November 28-30, 2024
5. Invited Talk, Faculty of Science, University of Novi Sad, Serbia, April 29, 2024 
6. Invited Talk, Faculty of Science, University of Kragujevac, Serbia, April 26, 2024
7. Invited Talk, Faculty of Science, University of Nis, Serbia, April 25, 2024 
8. Invited Talk, FDP, SRM University, Chennai, February 14, 2024
9. Invited Talk, St Joseph’s University, Bangalore, October, 2023
10. Invited Talk, National Conference on Recent Trends in Computing in Science, AVS College, Villupuram, Tamil Nadu, October, 2023
11. Invited Talk, National Science Day Celebrations of Kerala Academy of Sciences at BAM College, February 28, 2023
12. Invited Talk, DFT Workshop, St Dominic’s College, February 17, 2023
13. Invited Talk, Mannar College, Madurai, January 12, 2023
14. Invited Talk, Nadar Mahajana Sangam S V Nadar College, Madurai, 17, November, 2022
15. Invited Talk, Assumption College, Changanassery, October, 2022
16. Keynote Speaker, Vivekananda College for Women, Trichenkode, Erode May 2022
17. Invited Talk, Faculty Development Programme, St Joseph’s College for Women, Alappuzha, January 2022
18. Invited Talk, International Conference on Materials Science and Applied Physics, Mizoram University, November, 2021
19. Invited Talk. International Conference on Materials Science, Turkey, October, 2021
20. Invited Talk, National Webinar, American College, Madurai, June 2021
21. Invited Talk, Shri Shivaji Science College, Amravati, Maharashtra, April 2021
22. Invited talk, Muthiyammal College of Arts and Science, Tamil Nadu, April 2021
23. Invited Talk, St Joseph’s College, Allapuzha, February 2020
24. Invited Talk, National Seminar, Adikavi Nannaya University, Andra Pradesh, May 2020
25. Invited Talk, National Seminar, SN College, Chathannur, November 2017
26. Invited Talk, Thermodynamics of Biological Systems- MACFAST College, Thiruvilla, September, 2014
27. Invited Talk, Chemistry in the context of Science and Religion- B.K Institute for Science and Religion November 2006

• Dean: Global Partnerships, Innovation and Outreach (2024-)
• Research Supervisor: Mahatma Gandhi University
• Director: Centre for Theoretical and Computational Chemistry (2022-)
• Director: Berchmans Centre of Global Academic Excellence (2025-)
• Director: Dr George Padanilam Centre for Disability Studies (2025-)
• Director: Berchmans Centre for Entrepreneurship and Innovations (2024-)
• Member: IQAC (2021-)

RESEARCH INTERESTS

• Theoretical solvation science, Machine Learning in Solvation Dynamics
• Theoretical organic chemistry- Chemical bonding, non-covalent and weak interactions
• Structural investigations, Drug design, Machine Learning in Drug Discovery 
• Synthesis of medicinally active compounds and drug delivery
• Ground and excited state aromaticity

Non-covalent interactions, despite their relative weakness compared to covalent bonds, are pivotal in molecular and materials science. Computational modeling, through molecular simulations and quantum chemistry calculations, enables precise description and prediction of these interactions. This computational approach aids in drug design, materials optimization, and molecular-level biological understanding. Additionally, it contributes to accurate force field development and molecular dynamics simulations, unraveling reaction mechanisms and complex system behaviors. In sum, non-covalent interactions and computational modeling are essential tools with broad interdisciplinary implications, from chemistry to biology and materials science. In one of our recent research, we explored how caffeine interacts with ascorbic acid, which is commonly found in vitamin C supplements. These interactions can affect how drugs work and how they’re delivered in the body. We found that caffeine and ascorbic acid form specific types of hydrogen bonds when they’re in both gas and water. Understanding these interactions can help us better understand how drugs function and how they can be delivered more effectively.
Theoretical studies of solvent interactions represent a crucial aspect of chemistry research, shedding light on how solvents interact with molecules and influence chemical processes. These investigations delve into the intricate details of solvation phenomena, elucidating the nature of solvent-solute interactions, solvent effects on reaction mechanisms, and the thermodynamics of solvation. By employing sophisticated theoretical models and computational simulations, scientists can predict how different solvents impact the stability, reactivity, and selectivity of chemical reactions, ultimately aiding in the design of more efficient and environmentally friendly chemical processes. Such studies are invaluable for fields ranging from drug discovery to materials science, as they provide a deeper understanding of the molecular world and guide the development of innovative solutions in various scientific endeavors. 
Chemical Bonding: In our research, we’ve found strong evidence for sulfur-centered hydrogen bonds involving sulfur atoms as donors in aromatic and aliphatic thiols in water. This discovery helps us understand how molecules interact in these systems, and it has broad implications, from chemistry to biology. Our work contributes to our knowledge of how sulfur atoms play a unique role in these interactions.

1. RSC Research Fund Grant (2024-25): Elucidating the Role of π-π Interactions in Naphthalene diimide (NDI) Assemblies for Enhanced Electronic Properties in Organic Semiconductors Using Machine Learning and Generative AI (Principal Investigator)
2. RSC Collaboration Grant (2023-24): Triazatruxene Derivatives for Next-Gen OLEDs: Insights from Quantum Chemistry and Machine Learning (Principal Investegator Collaborative work with  Prof Stevan Armakovic, University of Novisad, Serbia)
3. King Abudulaziz University Deanship Combined Project (2022): Design and synthesis of anticancer Schiff bases (Co Investigator) Under Progress
4. RSC Research Fund Grant (2021-22): QM/MM modelling of deexcitation dynamics after photo-excitation in solution of photosensitizers used in photodynamic therapy (Principal Investigator)
5. King Abudulaziz University Deanship Combined Project (2021-22): Designing a molecular library of anticancer heterocycles with imidazole and pyrazole backbone using insilico tools: Detailed structural profile and dynamics (Co Investigator)
6. UGC Project (2013-2015) Title- Computational studies on the substituent effects on cycloaddition reactions. (Principal Investigator)
7. UGC Project (2006-2008) Title- Theoretical investigations into the factors affecting rotation about single bonds. (Principal Investigator)

PRINCIPAL COLLABORATORS

• Dr Ralph Puchta, University of Erlangen, Germany
• Dr Stevan Armakovic, University of Novisad, Serbia
• Prof Elham Shafik Aazam, King Abdulaziz University, Saudi Arabia
• Prof Penny Govender, University of Johannesburg, South Africa
• Prof Abdullah Alzahani, King Khalid Univeristy, Saudi Arabia
• Prof Igor Alabugin, Florida State University, USA

Youtube channel:  https://www.youtube.com/channel/UCO4TYncIRuzmIGaMMYobGHQ 

• Program Officer: NSS (2005-08)
• Coordinator Social Awareness Program (2019-21)
• Regional Coordinator Junior Red cross, MG University Region
• Organised summer camp for Children with disabilities at Asha Bhavan as part of Dr George Padanilam Centre for Disability Studies (2025)
• Organiser a state level conference for special education teachers (2025)

• Norxim China: Development of nano medicines for  anti pain medications (2024-25)