| [1] 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. |
| [2] P. Surendar, T. Pooventhiran, S. Rajam, U. Bhattacharyya, 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) 116448. https://doi.org/10.1016/j.molliq.2021.116448. |
| [3] 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. |
| [4] 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) 114810. |
| [5] 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. |
| [6] 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. (2021) 119630. |
| [7] 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) 115134. |
| [8] 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. |
| [9] 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. |
| [10] 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 Für Phys. Chemie. (2020) 000010151520201722. https://doi.org/https://doi.org/10.1515/zpch-2020-1722. |
| [11] 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. |
| [12] Y.S. Mary, V.S. Kumar, Y.S. Mary, R. K. S., R. Thomas, Detailed Quantum Mechanical Studies on Three Bioactive Benzimidazole Derivatives and Their Raman Enhancement on Adsorption over Graphene Sheets, Polycycl. Aromat. Compd. (2020) 1–10. https://doi.org/10.1080/10406638.2020.1852267. |
| [13] 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. |
| [14] 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. |
| [15] 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. |
| [16] 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. |
| [17] 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. |
