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. (2020) 1–11.
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.
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. (2020) 1–11. https://doi.org/10.1080/10406638.2020.1773876.
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.
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.
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.
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.
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. (2020). https://doi.org/10.1007/s11224-020-01607-8.
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.
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.
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.
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) 117580.
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. (2020) 1–15. https://doi.org/10.1080/10406638.2020.1747097.
 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.
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.
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.
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) 127237. https://doi.org/10.1016/j.molstruc.2019.127237.
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.
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) 1–13. https://doi.org/10.1016/j.saa.2019.117414.
V.S. Kumar, Y.S. Mary, K. Pradhan, D. Brahman, Y.S. Mary, R. Thomas, M.S. Roxy, C. Van Alsenoy, Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound, J. Mol. Struct. 1199 (2020) 127035. https://doi.org/10.1016/j.molstruc.2019.127035.
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.
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. (2020). https://doi.org/10.1007/s11696-019-01047-7.
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.
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.
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.
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. (2019) 1–15.
Y.S. Mary, Y.S. Mary, K.S. Resmi, R. Thomas, DFT and molecular docking investigations of oxicam derivatives, Heliyon. 5 (2019) e02175.
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.
P. Kavitha Rani, Y Sheena Mary, A. Fernandez, 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.
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. https://doi.org/10.1016/j.molstruc.2019.01.014.
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.
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. In Press (2019). https://doi.org/10.1080/10406638.2019.1689405.
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. In Press (2019). https://doi.org/10.1080/10406638.2019.1624974.
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. In Press (2019) 1–13. https://doi.org/10.1080/10406638.2019.1699836.
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.
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.
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.
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.
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.
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.
Y.S. Mary, P.B. Miniyar, S. Mary, K.S. Resmi, Y. Panicker, S. Armakovi, S.J. Armakovi, R. Thomas, S. Kumar, Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential, J. Mol. Struct. (2018) 469–480.
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). https://doi.org/10.1016/j.molstruc.2018.01.021.
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.
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.
P.N. Aswany, A. Suresh, G. Vijayakumar, T. Renjith, Substituent effects on simple Diels-Alder reaction from Quantum Mechanical calculations, Int. J. Curr. Res. Chem. Pharm. Sci. 3 (2016) 40–47.
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.
M.K. Varghese, R. Thomas, N. V Unnikrishnan, C. Sudarsanakumar, Molecular dynamics simulations of xDNA, Biopolym. Orig. Res. Biomol. 91 (2009) 351–360.
Editor: Advanced Materials Proceedings
Editorial Board Member: Aloysian Research Journal
Journal of Chemical and Engineering Data
International Journal of Computational and Theoretical Chemistry
Journal of Molecular Modeling, Spectroscopy Letters
Journal of Molecular Structure
Journal of Theoretical and Computational Chemistry
SpectrochemicaActa A: Biomolecular Spectroscopy
Indonesian Journal of Chemistry
Physical Chemistry Chemical Physics
Computational Biology and Chemistry
Journal of Cluster Science
Journal of Biomolecular Structure and Dynamics
Korean Bulletin of Chemistry
Chemical Physics Letters
INVITED LECTURERS IN WORKSHOPS, SEMINARS AND CONFERENCES:
Invited Talk, St Joseph’s College, Alappuzha, February 2020
Invited Talk, National Seminar, Adikavi Nannaya University, Andra Pradesh, 2020
Invited Talk, National Seminar, SN College, Chathannur, 2017