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.

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.

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.

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.

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{{0.167em}}={{0.167em}}O, S, Se) ({BODIPY}) systems, Mol. Simul. 46 (2020) 1334–1339. https://doi.org/10.1080/08927022.2020.1820005.

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.

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).

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). 224 (2020). https://doi.org/10.1016/j.ijleo.2020.165530.

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.

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.

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.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).

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).

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.

S. Jeeva, S. Muthu, R. Thomas, B.R.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.

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 t, J. Mol. Liq. 310 (2020).

M. Smitha, Y.S. Mary, K. Pradhan, D. Brahman, Y.S. Mary, R. Thomas, R. Pavithran, V. Alsenoy, “Synthesis, spectral characterisation, quantum mechanical analysis and light harvesting properties of two azoimidazole analogues” J. Mol. Struct. 1197 (2019) 45–55(10.1016/j.molstruc.2019.05.051), J. Mol. Struct. 1197 (2019) .

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.

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).

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.