M. Smitha, Y.S. Mary, K. Pradhan, D. Brahman, Y.S. Mary, R. Thomas, R. Pavithran, C.V. Alsenoy, Synthesis, spectral characterisation, quantum mechanical analysis and light harvesting properties of two azoimidazole analogues, J. Mol. Struct. 1197 (2019).

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.

Y.S. Mary, Y.S. Mary, K.S. Resmi, R. Thomas, DFT and molecular docking investigations of oxicam derivatives, Heliyon. 5 (2019).

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.

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.

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.

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).

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.

A. Matondo, R. Thomas, P.V. Tsalu, C.T. Mukeba, V. Mudogo, -methylation and -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.

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.

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.

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.

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.

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.

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.

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).

M.K. Varghese, R. Thomas, N. V Unnikrishnan, C. Sudarsanakumar, Molecular dynamics simulations of xDNA, Biopolymers. 91 (2009) 351–360.