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National Seminar on Advancements in Plant Sciences (APS 2024) BERCHMANS DEFENCE ACADEMY (BEDA) BERCHMANS AWARD 2023-24 Welcome to St Berchmans College (Autonomous)

DEPARTMENT OF
Chemistry

faculty

Dr.Renjith Thomas FRSC

Assistant Professor and Head

[email protected]
Full Name:
Renjith Thomas FRSC
Designation:
Assistant Professor and Head
Department:
Chemistry
Email:
[email protected]
Researcher ID:
ORCHID ID: 0000-0003-0011-633X WoS: P-7028-2019 SCOPUS: 55481779800 VIDWAN: 218274
Mobile Number:
09544658314
Educational Qualifications:
MSc, PhD
Awards and Achievements:
  • Prof Sivaprasad Award for the best college teacher in Kerala (2023)
  • 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)
  • Listed as the world’s top 2% scientists published by Stanford University and Elsevier (2021 & 2022).
  • Elected to Executive Council of Kerala Academy of Sciences (2022-)
  • 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 with Prof KL Sebastian, Indian Institute of Science, Bangalore (2008)
Area of Specialization:
Theoretical Chemistry, Chemical Physics
Research Supervising:
Doctoral Committee Member, University of Kinshasa, Congo
Research Guidance:
  • Recognised research supervisor of Mahatma Gandhi University Current Research Goup:
Post Doctoral Researchers
  • Dr N Elangovan (Post Doc) (2021-)
  • Jisha Mary Thomas (Post Doc) (2022-)
  • Dr Mekha Susan Rajan (Post Doc) (2022-)
  PhD StudentsRajimon KJ (PhD student) Organic Chemistry
  • Manjesh Mathew (PhD student) Theoretical Chemistry
  • Francis Thomas (PhD student) Theoretical Chemistry
  • Sneha Sunny (PhD student) Theoretical Chemistry with Dr Tomlal Jose E
  Post graduates and GraduatesMr Mebin Varghese (MSc Researcher) (2022-)
  • Sunisha (KTPRI MSc Research Intern) (2022-23)
  • Sreelakshmi MSc (2022-23)
  • Megha Thomas, Angana, Rencemon MSc (2023-24)
  Alumni
  • Dr T Pooventhiran (Post Doc 2019-22), currently at IISER Kolkatta
  • Visitors
  • Ms Athira Maria John, CHRIST, Bangalore (2019)
  • Mr Arnav Paul, NISER Bhubaneshwar (2021)
  • Ms Prathyusha, IISER Thiruvananthapuram (2022)
  • Dr Santhy Mathew St Joseph’s College, Bangalore (2022)
  • Mr Tobin Varkey Simpson, St Joseph’s University, Bangalore (2022, 2023)
  • Sunisha (KTPRI MSc Research Intern) (2022-23)
  • Fr Roshan Castellano, St Joseph’s University, Bangalore (February 2023)
  • Busharamol K, Aspire PhD Visiting Research Fellow of Govt of Kerala (2023-)
Papers Presented:
  1. Oral Presentation, National Conference on Contemporary Topics in Chemistry, February, 2023 (Mebin Varghese, Second best oral presentation award)
  2. Oral Presentation, National Conference, Calicut University, February, 2023 (Rajimon KJ)
  3. Oral Presentation, Kerala state Conference, Fatima Mata National College, February, 2023 (Rajimon KJ)
  4. Poster Presentation, RSC-PCCP & IISER Desktop conference, May 2021 (Renjith Thomas)
  5. Poster Presentation, RSC-PCCP & IISER Desktop conference, May 2021 (Arnav Paul)
  6. Oral Presentation, National Conference on Analytical and Materials Chemistry for Everyday Life, February 2021 (Dr T Pooventhiran, Best presentation award)
  7. Oral Presentation, India International Science Foundation, November 2020 (Utsab Bhattacharya)
  8. Oral Presentation, India International Science Foundation, November 2020 (Arnav Paul)
  9. Poster Presentation, International Conference on Supramolecular and Photochemistry, January 2020 (Renjith Thomas)
  10. Presentation, Virtual Conference on Computational Chemistry, August 2019 (Athira M John)
  11. Poster Presentation, International Conference on Functional Materials St Berchmans College, Changanassery, September 2018 (Renjith Thomas)
  12. Poster Presentation, National Seminar on Recent Advances in Chemical Science (RACS 2017), University College, Trivandrum, March 13 & 14, 2017 - Paper Presentation. (Renjith Thomas)
  13. Poster Presentation, National Seminar on Supramolecular and Nanochemistry, Assumption College, Changanaserry, November 16 & 17, 2017 - Paper Presentation. (Renjith Thomas)
  14. Oral presentation, National Seminar on Advances in Natural Products Chemistry – Thiruchirapalli- February 2002 (Renjith Thomas)
  15. Linus Pauling Lecture in Advanced Quantum Mechanics- Bishop Kurialcherry College May 2006 (Renjith Thomas)
Papers Published:
Please see the following link for the updated list https://scholar.google.co.in/citations?hl=en&user=3Vj0QjsAAAAJ&view_op=list_works&sortby=pubdate Total number 135 H-Index 33
  1. 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. (2023) 100910.
  2. M.A.A.-H. 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.
  3. 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.
  4. 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) 1944.
  5. 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) 1–12.
  6. 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. (2023) 1–25.
  7. 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.
  8. T. Pooventhiran, K.R.S. Murthy, R.K. Joseph, R. Thomas, Study of the Electronic Properties of a Fluoropyrazolecarbonitrile Derivative and Enhancement of Spectral Properties on Adsorption with Fullerene, Biointerface Res. Appl. Chem. 13 (2023). https://doi.org/10.33263/BRIAC134.342.
  9. 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.
  10. 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.
  11. 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.
  12.  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.
  13. K.J. Rajimon, N. Elangovan, A. Amir, 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) 121055. https://doi.org/10.1016/j.molliq.2022.121055.
  14. 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.
  15. 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.
  16. 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.
  17. 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. (2022) 1–11.
  18. R. Thomas, T. Pooventhiran, Comprehensive Quantum Mechanical Study of Features, Reactivity, Molecular Function-Based Wave, Adv. Mater. Nano Syst. Theory Exp. 2. (2022) 252–270.
  19. 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, (2022).
  20. 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.
  21. 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. https://doi.org/10.1080/10406638.2020.1827270.
  22. J.S. Al-Otaibi, Y. Sheena Mary, Y. Shyma 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. (2022). https://doi.org/10.1080/10406638.2022.2055583.
  23. 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.
  24. J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Solvent Dependency of Adsorption of Mercaptopurine on CC, AlN and BN Nanotubes and the Evaluation of Noncovalent Interactions, (2022).
  25. 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.
  26. T. Pooventhiran, B.S. Gangadharappa, O.A. Abu 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.
  27. 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.
  28. O.A.A. Ali, N. Elangovan, S.F. Mahmoud, S.M. El-Bahy, Z.M. El-Bahy, R. Thomas, Synthesis, structural features, excited state properties, flouresence spectra, and quantum chemical modeling of (E)-2-hydroxy-5-(((4-sulfamoylphenyl) imino) methyl) benzoic acid, J. Mol. Liq. (2022) 119557.
  29. 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.
  30. 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. (2022) 100713.
  31. 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). https://doi.org/10.1007/s00894-022-05179-8.
  32. 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. (2022) 118709.
  33. 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.
  34. S. Sowrirajan, N. Elangovan, G. Ajithkumar, A. Sirajunnisa, B.R. Venkatraman, M.M. Ibrahim, G.A.M. Mersal, R. Thomas, Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4-(((pentafluorophenyl) methylene) amino)-N-(pyrimidin2-yl)benzenesulfonamide, J. Mol. Struct. 1265 (2022). https://doi.org/10.1016/j.molstruc.2022.133472.
  35. 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.
  36. 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.
  37.  R. Thomas, Journal of the Indian Chemical Society 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. 99 (2022) 100718. https://doi.org/10.1016/j.jics.2022.100718.
  38.  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 properties, J. Mol. Struct. 1250 (2022). https://doi.org/10.1016/j.molstruc.2021.131700.
  39.  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.
  40. 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.
  41. 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.
  42. 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.
  43. 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.
  44. 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.
  45. 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.
  46. 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.
  47. 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.
  48. 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.
  49. 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.
  50. J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity, Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 264 (2022) 120233.
  51. R. Muthukumar, M. Karnan, N. Elangovan, M. Karunanidhi, R. Thomas, Synthesis, spectral analysis, antibacterial activity, quantum chemical studies and supporting molecular docking sof Schiff base (E)-4-((4-bromobenzylidene) amino)benzenesulfonamide, J. Indian Chem. Soc. 99 (2022) 100405. https://doi.org/10.1016/j.jics.2022.100405.
  52. 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.
  53. 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). https://doi.org/10.1016/j.jics.2022.100418.
  54.  T. Pooventhiran, M.A. Bakht, R. Thomas, others, Understanding the solvation dynamics of metformin in water using theoretical tools, J. Mol. Liq. 362 (2022) 119678.
  55. 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.
  56. 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.
  57. 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). https://doi.org/10.1016/j.molliq.2022.119289.
  58. 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. (2022) 133464.
  59. 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.
  60. 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). https://doi.org/10.1016/j.molstruc.2022.133542.
  61. 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.
  62.  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.
  63.  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.
  64. 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.
  65.  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. (2022). https://doi.org/10.1080/10406638.2022.2149564.
  66. A. Kanagavalli, G. Thilagavathi, R. Jayachitra, N. Elangovan, S. Sowrirajan, K.R.S. 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. 0 (2022) 1–19. https://doi.org/10.1080/10406638.2022.2150657.
  67.  A. Irfan, M. Imran, M. Khalid, M.S. Ullah, N. Khalid, M.A. Assiri, R. Thomas, S. Muthu, M.A.R. Basra, M. Hussein, others, 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. (2021) 101277.
  68. 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) 114765.
  69.  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 Fur Phys. Chemie. 235 (2021) 1227–1245. https://doi.org/10.1515/zpch-2020-1722.
  70. 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.
  71. 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.
  72. 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) 1–15. https://doi.org/10.20964/2021.11.15.
  73.  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. 777 (2021). https://doi.org/10.1016/j.cplett.2021.138735.
  74.  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). https://doi.org/10.1016/j.molliq.2020.115134.
  75. 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.
  76. 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
  77.  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.
  78.  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.
  79. R. Ramalakshmi, S. Stella Mary, S. Shahil Kirupavathy, S. Muthu, R. Thomas, Growth, spectral, optical, electrical and computational analysis of sodium oxalate single crystals, Heliyon. 7 (2021). https://doi.org/10.1016/j.heliyon.2021.e06527.
  80. 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.
  81. 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.
  82. 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). https://doi.org/10.1016/j.molliq.2020.114810.
  83. 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) 114555.
  84. 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.
  85.  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.
  86. Y. Sheena Mary, Y. Shyma Mary, R. Thomas, K.S. Resmi, B. Narayana, S. Samshuddin, B.K. Sarojini, Spectroscopic and Theoretical Studies of Potential Anti-Inflammatory Polycyclic Aromatic Fluorophenyl Substituted Acyclic and Heterocyclic Analogues Synthesized from 4,4′-Difluorophenylchalcone, Polycycl. Aromat. Compd. 41 (2021) 1784–1796. https://doi.org/10.1080/10406638.2019.1699836.
  87.  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.
  88.  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.
  89.  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. 39 (2021) 5509–5515.
  90. P. Surendar, T. Pooventhiran, S. Rajam, U. Bhattacharyya, M.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). https://doi.org/10.1016/j.molliq.2021.116448.
  91.  Y. Sheena Mary, T. Ertan-Bolelli, R. Thomas, A.R. Krishnan, K. Bolelli, E.N. Kasap, T. Onkol, I. Yildiz, Quantum Mechanical Studies of Three Aromatic Halogen-Substituted Bioactive Sulfonamidobenzoxazole Compounds with Potential Light Harvesting Properties, Polycycl. Aromat. Compd. 41 (2021) 1563–1579. https://doi.org/10.1080/10406638.2019.1689405.
  92. 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.
  93. 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) 112871.
  94. 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) 254. https://doi.org/10.1007/s00894-020-04485-3.
  95. Z. Ullah, R. Thomas, Mechanistic insights can resolve the low reactivity and selectivity issues in intermolecular Rauhut–Currier (RC) reaction of c-hydroxyenone†, New J. Chem. 44 (2020) 12857–12865. https://doi.org/10.1039/d0nj02732d.
  96. 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) 256. https://doi.org/10.1007/s00894-020-04528-9.
  97. 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.
  98. 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.
  99. 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. 236 (2020). https://doi.org/10.1016/j.saa.2020.118329.
  100. 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.
  101. 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). https://doi.org/10.1016/j.molstruc.2019.127461.
  102.  K.E. Srikanth, A. Veeraiah, T. Pooventhiran, R. Thomas, K.A. Solomon, C.J. Soma 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). https://doi.org/10.1016/j.heliyon.2020.e04106.
  103.  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.
  104. 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.
  105. 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). https://doi.org/10.1016/j.saa.2019.117414.
  106. 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.
  107. 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) 114082. https://doi.org/https://doi.org/10.1016/j.molliq.2020.114082.
  108. 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.
  109.  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.
  110. 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.
  111. 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) 127316. https://doi.org/10.1016/j.molstruc.2019.127316.
  112.  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). https://doi.org/10.1016/j.molstruc.2019.127587.
  113. 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.
  114. K.R. PR, Y.S. Mary, A. Fernandez, Y.S. Mary, R. Thomas, others, 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.
  115. 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.
  116.  K. Haruna, V.S. Kumar, Y. Sheena Mary, S.A. Popoola, R. Thomas, 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). https://doi.org/10.1016/j.heliyon.2019.e01987.
  117. 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.
  118. Y.S. Mary, Y.S. Mary, K.S. Resmi, R. Thomas, DFT and molecular docking investigations of oxicam derivatives, Heliyon. 5 (2019) e02175. https://doi.org/10.1016/j.heliyon.2019.e02175.
  119. 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.
  120.  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 TrH3 (Tr= B, Al), J. Mol. Graph. Model. 88 (2019) 237–246.
  121. 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.
  122. 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. https://doi.org/10.1016/j.ica.2019.04.041.
  123.  R. Thomas, Y.S. Mary, K.S. Resmi, B. Narayana, S.B.K. Sarojini, S. Armaković, S.J. Armaković, G. Vijayakumar, C.V. 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. https://doi.org/10.1016/j.molstruc.2019.01.014.
  124. 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.
  125.  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). https://doi.org/10.1016/j.heliyon.2019.e02825.
  126. J.S. Al-Otaibi, Y. Sheena Mary, Y. Shyma 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.
  127. 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.
  128.  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.
  129. 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) 469–480. https://doi.org/10.1016/j.molstruc.2018.07.026.
  130.  M. Hossain, R. Thomas, Y.S. Mary, K.S.Resmi, S. Armaković, S.J. Armaković, A.K. Nanda, G. Vijayakumar, C.V. 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.
  131. 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.
  132. R. Thomas, E. Varghese, M.E. Thomas, J. George, G. Vijayakumar, Time Dependent Density Functional Study on the Electronic Spectra of Some Derivatives of Triafulvalene, Can. Chem. Trans. 3 (2015) 438–435.
  133.  M.K. Varghese, R. Thomas, N.V. Unnikrishnan, C. Sudarsanakumar, Molecular dynamics simulations of xDNA, Biopolymers. 91 (2009) 351–360. https://doi.org/10.1002/bip.21137.
Book/ Book Chapters Published:
  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
INVITED LECTURERS IN WORKSHOPS, SEMINARS AND CONFERENCES:
  1. Invited Talk, International Conference on Materials Science and Applied Physics, Mizoram University, November, 2021
  2. Invited Talk. International Conference on Materials Sciene, Turkey, October, 2021
  3. Invited Talk, National Webinar, American College, Madurai, June 2021
  4. Invited Talk, Shri Shivaji Science College, Amravati, Maharashtra, April 2021
  5. Invited talk, Muthiyammal College of Arts and Science, Tamil Nadu, April 2021
  6. Invited Talk, St Joseph’s College, Allapuzha, February 2020
  7. Invited Talk, National Seminar, Adikavi Nannaya University, Andra Pradesh, May 2020
  8. Invited Talk, National Seminar, SN College, Chathannur, November 2017
  9. Invited Talk, Thermodynamics of Biological Systems- MACFAST College, Thiruvilla, September, 2014
  10. Invited Talk, Chemistry in the context of Science and Religion- K Institute for Science and Religion November 2006
Extension Activities:
Program Officer: NSS (2005-08), Coordinator Social Awareness Program (2019-21), Regional Coordinator Junior Red cross, MG University Region
FDP'S ATTENDED:
NPTEL course (2018) : Atomic structure and chemical Bonding offered by Indian Institute of Technology Madras.
RESEARCH PROJECTS:
  • King Abudulaziz University Deanship Combined Project (2022): Design and synthesis of anticancer Schiff bases (Co Investigator)
  • 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)
  • King Abudulaziz University Deanship Combined Project (2021-22): Designing a molecular library of anticancer heterocycles with imidazole and pyrazole backbone using insilicotools: Detailed structural profile and dynamics (Co Investigator)
  • UGC Project (2013-2015) Title- Computational studies on the substituent effects on cycloaddition reactions.
  • UGC Project (2006-2008) Title- Theoretical investigations into the factors affecting rotation about single bonds.
ACADEMIC COLLABORATIONS:
PRINCIPAL COLLABORATORS
  • Dr Ralph Puchta, University of Erlangen, Germany
  • Prof Miyum Kim, Gancheon University, South Korea
  • Dr Stevan Armakovic, University of Novisad, Germany
  • Dr Elham Shafik Aazam, King Abdulaziz University, Saudi Arabia
  • Dr Penny Govender, University of Johannesburg, South Africa
DETAILS OF SEMINARS/ CONFERENCES ORGANIZED:
SCIENTIFIC OUTREACH: EVENTS ORGANISED
  1. Chairman, National Conference on Contemperory Topics in Chemistry, ST Berchmans College, February, 2023
  2. Chairman, National Science Day celebrations of Kerala Academy of Sciences at St Berchmans College, February 28, 2023
  3. Organiser, National Science Day celebrations of Kerala Academy of Sciences at BAM College, February 28, 2023
  4. Coordinator, Alumni Lecture Series, Dept of Chemistry, St Berchmans College, 2020
  5. Advisory Board, Progress and Promises in Chemical Sciences, CHRIST, Bangalore, 2019
  6. Advisory Board, International Conference on Advanced Nanomaterials for Energy, Engineering, Medical and Biological Applications, 15-18 December 2019
  7. Committee member: International Conference of Functional Materials: Venue: St Berchmans College 11, 12 December 2018
  8. Organizing Secretary: UGC sponsored First Indian National Seminar on Emerging Trends in Chemoinformatics: Venue: St Berchmans College 7,8,9 March 2006
E-CONTENT DEVELOPED:
Youtube channel: https://www.youtube.com/channel/UCO4TYncIRuzmIGaMMYobGHQ
PEER REVIEW ACTIVITIES / EDITORIAL BOARD MEMBERSHIP:
EDITOR Editor: BMC Chemistry (Springer Nature group) IF 4.09 Associate Editor: Frontiers in Chemistry, Theoretical and Computational Chemistry Division (2022-) IF 5.22 Guest Associate Editor: Frontiers in Chemistry special issue on drug repurposing (Theoretical and Computational Chemistry) IF 5.6  (2021-22) Guest Editor: MDPI Coatings: Special Issue (2022-) Editor: Current Indian Science Physical Chemistry Division (Bentham) (2022-) Editor: Current Indian Science Theoretical and Computational Chemistry Division (Bentham) (2022-) Editorial Board Member: Polytechnic Journal (Elsevier)   REVIEWER   ACS Applied Nano Materials, J. of Chemical and Engineering Data, International J. of Computational and Theoretical Chemistry, Journal of Molecular Modeling, Spectroscopy Letters, J. of Theoretical and Computational Chemistry, SpectrochemicaActa A: Biomolecular Spectroscopy, Indonesian J. of Chemistry, Chemistry Select, Physical Chemistry Chemical Physics, Powder Technology, Computational Biology and Chemistry, J. of Cluster Science, CrystEngComm, J. of Biomolecular Structure and Dynamics, Korean Bulletin of Chemistry, Chemical Physics Letters, Nature Scientific Reports, In Silico Pharmacology, Journal of Indian Chemical Society, MDPI- Chemistry, MDPI, J. of Molecular Structure, J. of Molecular Liquids, Theoretical Chemistry Accounts, Indian J of Chemistry, Vietnam J. of Chemistry, J. of Indian Chem Society, ACS Applied Energy Materials, J of Physical Chemistry, J of Chemical Physics
Memberships:
  1. Fellow, Royal Chemical Society, London
  2. Member, American Chemical Society
  3. Fellow, Indian Chemical Society
  4. Life member, Indian Society for Atomic and Molecular Physics
  5. Member, Chinese Chemical Society
  6. Member, Kerala Academy of Sciences
  7. Hon member, Kerala Theoretical Physics Research Initiative
  8. Member, Kerala Magnetic Resonance Society
OFFICIAL ROLES IN ADMINISTRATION / CORPORATE LIFE OF THE COLLEGE:
  • 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
  • Coordinator: College general timetable drafting committee
  • Member: Examination malpractice enquiry commission (2022-)
Current Positions:
Head: Dept of Chemistry (2022-) Research Supervisor: Mahatma Gandhi University Director: Centre for Theoretical and Computational Chemistry, St Berchmans College (2022-) Member: IQAC (2021-)