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

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.

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. https://doi.org/10.1016/j.molliq.2020.114555

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) 129685. https://doi.org/https://doi.org/10.1016/j.molstruc.2020.129685.

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

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.

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

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

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. https://doi.org/10.20964/2021.11.15

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

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).

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).

Z. Ullah, R. Thomas, Markovnikov versus anti-Markovnikov addition and C–H activation: Pd–Cu synergistic catalysis, Appl. Organomet. Chem. 35 (2021) e6077.

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.

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.

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).

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) 1–8. https://doi.org/10.1007/s11696-019-01047-7

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.

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

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.