Books

1. Photosensitizers and Applications (Edited by Davor Margetic and Renjith Thomas), Nova Publishers 2021

Book Chapters

1. Renjith Thomas, T Pooventhiran, Comprehensive quantum mechanical study of structural features, reactivity, molecular properties and wave function based characteristics of Capmatinib, (Ed Dibya R Pai) Advanced Materials and Nano systems: Theory and Experiment, Bentham Publishers, 2021
2. Renjith Thomas, Anila Skariah Sars Covid-2 : Vaccines, drug repurposing, global heath security and mental well-being, (Ed Dhiraj Singh) Covid Crisis and India, New Delhi June 2021

Original Research Articles

Total numbers of papers published in Scopus/WoS indexed journals: 194* (November, 2025)
H-Index - 47

[194] A.A. Khairbek, M.I. Al-Zaben, R. Thomas, Assessing the Catalytic Potential of Novel ADAP-M (M = Cu, Ag, Au) Catalysts in [3 + 2] Cycloaddition Reactions, J. Comput. Chem. 46 (2025). https://doi.org/10.1002/jcc.70194.
[193] R. Sulay, S.A. Sunny, A.Y.A. Alzahrani, R. Thomas, Unraveling the Weak Yet Vital: A High-Level DFT Exploration of Non-Covalent Interactions in Hydrated Polyethylene Glycol and Methoxy Polyethylene Glycol Systems, Adv. Theory Simulations. (2025). https://doi.org/10.1002/adts.202501371.
[192] A.A. Khairbek, M. Abd-Al Hakim Badawi, A.Y. Alzahrani, R. Puchta, R. Thomas, Computational study on novel RhCpX (X = CF3, SiF3, CCl3, SO3H) as promising catalysts in the [3 + 2] azide-alkyne cycloaddition reaction: insights into mechanistic pathways and reactivity, Dalt. Trans. 54 (2025) 3383 – 3392. https://doi.org/10.1039/d4dt02970d.
[191] A.A. Khairbek, M.A.A.-H. Badawi, A.Y.A. Alzahrani, K.J. Rajimon, R. Thomas, Silver-and gold-catalyzed azide- alkyne cycloaddition by functionalized NHC-based polynuclear catalysts: Computational investigation and mechanistic insights, Mol. Catal. 570 (2025) 114708.
[190] M.A.A.-H. Badawi, N. Al-Bani, R. Ksaeby, A.A. Khairbek, A.Y.A. Alzahrani, R. Thomas, Organocatalyzed [3 + 2] cycloaddition reaction for regioselective synthesis of N-arylbenzotriazoles: theoretical study, Comput. Theor. Chem. 1253 (2025). https://doi.org/10.1016/j.comptc.2025.115410.
[189] K.J. Rajimon, B.K. Sarojini, P. Thangaiyan, R. Thomas, A sustainable approach to fluorescent chalcone synthesis targeting E. coli Ribonuclease P and bacteriophage G4: Combined experimental and theoretical investigation of photophysical and biological properties, J. Mol. Struct. 1330 (2025) 141533. https://doi.org/10.1016/j.molstruc.2025.141533.
[188] W. Daoudi, K. karrouchi, M. Alqarni, I.A. Naguib, B. Tüzün, R. Thomas, E. Natarajan, S. Arshad, A. Oussaid, A. El Aatiaoui, Synthesis, Single Crystal X-Ray Diffraction Analysis, Hirshfeld Surface, and Molecular Docking Study of 7-Methyl-2-phenylimidazo[1,2-a]Pyridine-3-carbaldehyde, ChemistrySelect. 10 (2025). https://doi.org/10.1002/slct.202504019.
[187] K.J. Rajimon, H.A. El-Serehy, N. Kannan, R. Thomas, Comprehensive assessment of schiff base derived from 4-Chloroaniline and 2-Formylphenol: Molecular architecture, experimental with computational bioactivity profiling, emphasizing anticancer efficacy against pulmonary and mammary carcinoma cell models, J. Mol. Struct. 1322 (2025). https://doi.org/10.1016/j.molstruc.2024.140590.
[186] S. Keerthi, N. Kerru, G.O. Ganpat, R. Thomas, S. Maddila, L. Venigalla, G.A.M. Mersal, M.M. Ibrahim, Design Strategy and Synthesis of Novel Pyrazole-Linked 1,3,4-Oxadiazole Hybrids as Potent Anti-Tubercular Agents, Polycycl. Aromat. Compd. (2025). https://doi.org/10.1080/10406638.2025.2559795.
[185] K.J. Rajimon, R. Almeer, P. Thangaiyan, R. Thomas, Structural, spectroscopic, and biological properties of an asymmetric Cu (II) Schiff-base complex: Synthesis, DNA/BSA interactions, and antimicrobial potential with experimental and computational insights, Polyhedron. 265 (2025) 117277.
[184] K.J. Rajimon, H.A. El-Serehy, D.S. Rajendran Nair, N. Kannan, A. Jayashree, R. Thomas, A Comprehensive Journey of a Vanillic Aldehyde-Chloroaniline Schiff Base from Solvent-Free Synthesis to Electronic Structure, In Silico and In Vitro Biological Analysis, J. Comput. Biophys. Chem. 24 (2025) 189 – 213. https://doi.org/10.1142/S2737416524500571.
[183] T.S. Ganesan, N. Elangovan, P. Ranjith, N. Arumugam, A. I. Almansour, S. Chandrasekar, R. Thomas, Synthesis, spectroscopic, computational, topology, and molecular docking studies on N,N’-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine), Mol. Phys. 123 (2025). https://doi.org/10.1080/00268976.2024.2421420.
[182] P.J. Srijana, B. Narayana, B.K. Sarojini, F.D.B. Ramzi, C.K. Quah, K.J. Rajimon, R. Thomas, Supramolecular and computational analysis of Fluconazole −2−chloro−5−nitrobenzoic acid cocrystal, J. Mol. Struct. 1321 (2025). https://doi.org/10.1016/j.molstruc.2024.140143.
[181] M.S. Rajan, R. Thomas, Surface-enhanced Raman spectroscopic sensing of the herbicide alachlor using Au16 nanocluster, Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 338 (2025). https://doi.org/10.1016/j.saa.2025.126132.
[180] R. Karthika, S. Nandhini, S. Suriya, T. Pooventhiran, A.Y.A. Alzahrani, R. Thomas, Synthesis of Vanillin derivative Schiff’s bases from threonine, and valine: Structural study and multiscale computational modeling, Biochem. Biophys. Res. Commun. 781 (2025). https://doi.org/10.1016/j.bbrc.2025.152501.
[179] P. Surendar, S.K. Jesudoss, C. Raja, R. Thomas, T. Pooventhiran, Complexation between inorganic-fullerene B12N12 nanocage cluster and Schiff’s bases of trans-2-hexenal with cytosine and L-leucine, Mol. Phys. 123 (2025). https://doi.org/10.1080/00268976.2024.2371054.
[178] N. Elangovan, N. Arumugam, M. Santhamoorthy, R. Thomas, Intermolecular Forces in Bioactive Resveratrol Complexes with Alcohols: A Study of Stability and Electronic Structure, J. Phys. Chem. B. 129 (2025) 1966 – 1975. https://doi.org/10.1021/acs.jpcb.4c08634.
[177] K.J. Rajimon, A.Y. Abdullah Alzahrani, P. Thangaiyan, R. Thomas, Design, Synthesis, Biocompatibility, molecular docking and molecular dynamics studies of novel Benzo[b]thiophene-2-carbaldehyde derivatives targeting human IgM Fc Domains, Bioorg. Chem. 156 (2025). https://doi.org/10.1016/j.bioorg.2025.108206.
[176] A.M. John, S.C. Suresh, A. Baby, S. Jayaram, S. Sarojini, R. Thomas, S.P. Balakrishnan, Unveiling the therapeutic potential of azopyridine derivatives for trypsin inhibition: a DFT and In-Vitro approach, Mol. Phys. 123 (2025). https://doi.org/10.1080/00268976.2024.2415951.
[175] N.B. Iroha, C.U. Dueke-Eze, V.C. Anadebe, N.J. Maduelosi, R. Thomas, E.E. Ebenso, Assessment of a new benzylidene-based corrosion inhibitor for X60 carbon steel in 1 M HCl medium: Experimental and computational studies, Results in Surfaces and Interfaces. 19 (2025). https://doi.org/10.1016/j.rsurfi.2025.100510.
[174] K.J. Rajimon, B.K. Sarojini, R. Thomas, Investigating the intrinsic electronic, structural properties and diverse bioactivities of mechanochemically crafted halogenated pyridine derivative: A combined experimental and computational study, Biochem. Biophys. Res. Commun. 783 (2025). https://doi.org/10.1016/j.bbrc.2025.152606.
[173] R. Thomas, A.Y.A. Alzahrani, A.A. Khairbek, Halogen-Substituted Binuclear Copper Complexes as Efficient Catalysts for Azide–Alkyne Cycloaddition Reactions, Appl. Organomet. Chem. 39 (2025). https://doi.org/10.1002/aoc.70419.
[172] A.A. Khairbek, M.I. Al-Zaben, R. Puchta, R. Thomas, Exploring the influence of halogen-substituted Cp*RuX catalysts on RuAAC [3 + 2] cycloaddition: A quantum mechanical investigation”, Comput. Theor. Chem. 1248 (2025). https://doi.org/10.1016/j.comptc.2025.115223.
[171] S.A. Sunny, N. Hrangkhawl, D. Jayakumar, A. Babu, N.F. Begum, R. Thomas, Analyzing the physical chemistry of the structural dynamics and stabilizing interactions of citrazinic acid-ammonium formamide complex, Vietnam J. Chem. 63 (2025) 405 – 415. https://doi.org/10.1002/vjch.202400140.
[170] K.J. Rajimon, R. Almeer, P. Thangaiyan, A. Khairbek, R. Thomas, In Silico Analysis of Curcumin’s Targeted Cancer Therapy: Folate Receptor Pathways and Molecular Interaction Insights, Chem. Biodivers. 22 (2025). https://doi.org/10.1002/cbdv.202402561.
[169] S.A. Sunny, M. Joseph, A.Y.A. Alzahrani, O.A.A. Ali, S.F. Mahmoud, R. Thomas, Molecular Level Non-Covalent Interactions Between Celecoxib and Valdecoxib and Some Common Polar Solvents, Adv. Theory Simulations. 8 (2025). https://doi.org/10.1002/adts.202500281.
[168] A.A. Khairbek, M.I. Al-Zaben, O.A. Abu Ali, D.I. Saleh, R. Thomas, Mechanistic insights and reactivity of novel NHSi- and NHGe-supported CuBr catalysts in the [3 + 2] azide–alkyne cycloaddition reaction, Chem. Eng. Sci. 318 (2025). https://doi.org/10.1016/j.ces.2025.122176.
[167] K.R. Aneesh, J.S. Al-Otaibi, Y.S. Mary, R. Thomas, R.R. Pillai, Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters, Comput. Theor. Chem. 1237 (2024) 114628. https://doi.org/10.1016/j.comptc.2024.114628.
[166] N. Elangovan, T.S. Ganesan, A. Vishveshwaran, N. Arumugam, A.I. Almansour, S. Chandrasekar, R. Thomas, Synthesis, computational, reactivity analysis, non-covalent interaction and docking studies on (N1E, N2E)-N1, N2-bis (2, 4-dichlorobenzylidene)-4-methylbenzene-1, 2-diamine, J. Mol. Struct. (2024) 139346.
[165] M.A.A.-H.A. Badawi, A.Y.A. Alzahrani, M.I. Al-Zaben, N. Badour, A. Khairbek, R. Thomas, A study of the Ni (II) catalyzed ethylene oligomerization and dimerization with various N: N ligands: structure/reactivity/selectivity relationships, New J. Chem. (2024).
[164] A.A. Khairbek, M.A.A.H. Badawi, A.Y. Alzahrani, R. Thomas, Assessing the catalytic potential of novel halogen substituted carbene NHC (F, Cl, Br, I) catalysts in [3 + 2] cycloaddition reactions: A computational investigation, Dalt. Trans. (2024). https://doi.org/10.1039/d4dt02225d.
[163] M.A.A.-H. Badawi, M.I. Al-Zaben, A. Sotal, A.Y. Alzahrani, A. Khairbek, R. Thomas, Quantum mechanical investigation of the mechanism of Ni(0)-catalyzed cycloaddition reaction of 2-cyclobutanone with alkyne, Zeitschrift Fur Phys. Chemie. 238 (2024) 223–237. https://doi.org/10.1515/zpch-2023-0394.
[162] M. Varghese, J.M. Thomas, A.Y. Alzahrani, R. Thomas, Exploring the dynamics of halogen and hydrogen bonds in halogenated coumarins, Zeitschrift Fur Phys. Chemie. (2024). https://doi.org/10.1515/zpch-2023-0570.
[161] N. Elangovan, A.Y. Alzahrani, G. Ajithkumar, R.K. J, R. Thomas, Investigation of Molecular Structure, Topological and Molecular Docking Studies of a Novel Anticancer Drug Pacritinib, Polycycl. Aromat. Compd. 44 (2024) 4388 – 4415. https://doi.org/10.1080/10406638.2023.2249574.
[160] T.S. Ganesan, N. Elangovan, A. Sirajunnisa, T. Angel, S. Sowrirajan, S. Chandrasekar, D. S. Rajendran Nair, R. Thomas, Synthesis, quantum mechanical studies, physicochemical properties and molecular docking studies of Schiff base NN-(1, 2-Phenylene) Bis (1-(4-Bromophenyl) Methanimine) from o-phenylenediamine and 4-bromobenzaldehyde, Polycycl. Aromat. Compd. 44 (2024) 1971–1990.
[159] E.S. Aazam, R. Thomas, Solution stage fluorescence and anticancer properties of azomethine compounds from sulpha drugs: Synthesis, experimental and theoretical insights, J. Mol. Struct. 1295 (2024) 136669.
[158] K.J. Rajimon, N. Sreelakshmi, D.S.R. Nair, N.F. Begum, R. Thomas, An in-depth study of the synthesis, electronic framework, and pharmacological profiling of 1-(anthracen-9-yl)-N-(4-nitrophenyl) methanimine: In vitro and in silico investigations on molecular docking, dynamics simulation, BSA/DNA binding and toxicity stud, Chem. Phys. Impact. 8 (2024). https://doi.org/10.1016/j.chphi.2024.100462.
[157] K.J. Rajimon, A.Y. Alzahrani, D.S.R. Nair, D.P. Venkatesh, R. Thomas, Exploring the structure and dynamics of a fluorescent schiff base (1E, 1′ E)-1, 1′-(1, 4-phenylene) bis (N-(4-chlorophenyl) methamine: Synthesis, spectroscopic analysis, thermal, electronic and crystallographic study with biological applications, J. Mol. Struct. 1312 (2024) 138546.
[156] S.A. Sunny, R. Thomas, others, Exploring Non-Covalent Interactions: A Computational Study of Methyl Acetate in Chloroform and Hexafluoroisopropanol, Chem. Phys. Impact. (2024) 100514.
[155] P. Gobinath, P. Packialakshmi, G. Thilagavathi, N. Elangovan, R. Thomas, R. Surendrakumar, Design, Synthesis of new 4, 5-dibenzylidene-9, 10-diphenyl-1, 2, 7, 8, 9, 10 hexahydroacridine-3, 6-dione derivatives Using Extract of Vitexnegundo: Cytotoxic activity & Molecular docking study, Chem. Phys. Impact. (2024) 100483.
[154] M. Mathew, R. Puchta, R. Thomas, Proton affinity Revisited: Benchmarking computational approaches for accurate predictions, Comput. Theor. Chem. 1233 (2024) 114477.
[153] N. Elangovan, T.S. Ganesan, B. Rajeswari, A. Kanagavalli, S. Kokilavani, S. Sowrirajan, S. Chandrasekar, R. Thomas, Solid-state synthesis, electronic structure studies, solvent interaction through hydrogen bonding, and molecular docking studies of 2, 2’-((1, 2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) diphenol from o-phenylenediamine and salicylaldehyde, Polycycl. Aromat. Compd. 44 (2024) 1495–1519.
[152] G. Ashok, F. Thomas, R. Thomas, Understanding the hydrogen bonding preferences and dynamics of prontosil in water and methanol, Chem. Phys. Impact. 8 (2024). https://doi.org/10.1016/j.chphi.2023.100453.
[151] S.A. Sunny, A. Prakash, R. Almeer, R. Thomas, Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region Indicator, J. Phys. Chem. B. 128 (2024) 9847 – 9858. https://doi.org/10.1021/acs.jpcb.4c05283.
[150] K.J. Rajimon, D.S. Nair, D. Srinivasaragavan, R. Thomas, Integrated experimental and computational study of a fluorescent Schiff base: Synthesis, characterization, electronic structure properties, and biological potentials of (1E,1’E)-1,1’-(1,4-phenylene) bis(N-(2-chlorophenyl) methanimine) with a focus on molecular docking and dynamics simulation, Chem. Phys. Impact. 8 (2024). https://doi.org/10.1016/j.chphi.2023.100435.
[149] A.A. Khairbek, A.Y. Alzahrani, M.A.A.-H. Badawi, R. Thomas, Computational studies on CuAAC reaction mechanism with [CuX (PPh3)]; X= I, Br, Cl for the synthesis of 4-and 5-halo-1, 2, 3-triazoles, React. Kinet. Mech. Catal. 137 (2024) 777–790.
[148] E.S. Aazam, R. Thomas, Understanding the behavior of a potential anticancer lamotrigine in explicit solvent (water and DMSO) using quantum mechanical tools and abinitio molecular dynamics, Chem. Phys. Impact. 8 (2024) 100404.
[147] E.S. Aazam, R. Thomas, Synthesis , characterization , and electronic structure of bioactive vanillin based fluorescent Schiff bases, J. Mol. Liq. 395 (2024) 123820. https://doi.org/10.1016/j.molliq.2023.123820.
[146] A.B. Abraham, A.Y. Alzahrani, R. Thomas, Exploring non-covalent interactions between caffeine and ascorbic acid: their significance in the physical chemistry of drug efficacy, Zeitschrift Fur Phys. Chemie. 238 (2024) 401–420. https://doi.org/10.1515/zpch-2023-0390.
[145] A.A. Khairbek, M.I. Al-Zaben, F. Abbas, M.A.A.-H. Badawi, R. Thomas, Exploring the potential of metal-catalysis with N, N-type ligands in [3+2] cycloaddition reactions of azides and alkynes using theoretical tools, React. Kinet. Mech. Catal. (2024). https://doi.org/10.1007/s11144-024-02696-w.
[144] K.J. Rajimon, A.Y. Alzahrani, E.S. Aazam, B.M. Abbas, P. Govindarajan, R. Thomas, Unveiling the multifaceted potential of (E)-N-(4-Chlorophenyl)-1-(thiophen-2-yl) methanimine with special reference to solution-state fluorescence, synthesis, electronic structure, antimicrobial, antibiofilm, larvicidal activities, toxicity, docking and dynamics, J. Mol. Struct. 1302 (2024). https://doi.org/10.1016/j.molstruc.2023.137428.
[143] A.A. Khairbek, M.I. Al-Zaben, R. Puchta, M.A.A.-H. Badawi, R. Thomas, Investigation of Huisgen’s Noble metal catalyst click reaction mechanism for the synthesis of 1,4-disubstituted 1,2,3-triazoles, Mol. Catal. 566 (2024). https://doi.org/10.1016/j.mcat.2024.114412.
[142] M.A.A.-H. Badawi, M. Dagher, A.Y.A. Alzahrani, A.A. Khairbek, R. Thomas, Computational studies of the metal-free [3+2] cycloaddition reaction of azide with enaminone for the synthesis of 1,2,3-triazoles, New J. Chem. 49 (2024) 291 – 301. https://doi.org/10.1039/d4nj04341c.
[141] P. Surendar, S.K. Jesudoss, C. Raja, K.J. Rajimon, R. Thomas, T. Pooventhiran, Molecular Interactions Between Hexanal Schiff Bases and Boron Nanocages: A DFT Approach, J. Comput. Biophys. Chem. (2024).
[140] J. Sonia, B.N. Kumara, K.J. Pinto, A. Hashim, E.S.S. Priya, B. Kalpana, R. Thomas, K.S. Prasad, Disposable paper electrodes for detection of changes in dopamine concentrations in rat brain homogenates, Talanta. 274 (2024). https://doi.org/10.1016/j.talanta.2024.125940.
[139] J.M. Thomas, A.Y. Alzahrani, P. Govindarajan, R. Thomas, Assessing the Noncovalent Interaction of Deucravacitinib and Ethanol with Special Reference to an Independent Gradient Model Based on Hirshfeld Partition, J. Phys. Chem. B. 128 (2024) 10469 – 10480. https://doi.org/10.1021/acs.jpcb.4c04852.
[138] N. Elangovan, S. Sowrirajan, A.Y.A. Alzahrani, D.S. Rajendran Nair, R. Thomas, Fluorescent azomethine by the condensation of sulfadiazine and 4-chlorobenzaldehyde in solution: synthesis, characterization, solvent interactions, electronic structure, and biological activity prediction, Polycycl. Aromat. Compd. 44 (2024) 2332–2353.
[137] S. Mallika, N. Thirughanasambantham, B. Revathi, V. Balachandran, N. Elangovan, N. Arumugam, R. Thomas, Solvation and its influence on the electronic structure and pharmacological activity of 2-fluoro-6-trifluromethyl acetophenone, J. Mol. Liq. 414 (2024). https://doi.org/10.1016/j.molliq.2024.126154.
[136] F. Thomas, R. Thomas, Dynamics of the interaction between water and the amino acids alanine, arginine, asparagine and glutamine using LED, QTAIM, AIMD and core-valence bifurcation (CVB) index, J. Mol. Liq. 408 (2024). https://doi.org/10.1016/j.molliq.2024.125404.
[135] J. Geethapriya, A.R. Devaraj, K. Gayathri, R. Swadhi, N. Elangovan, S. Manivel, S. Sowrirajan, R. Thomas, Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly) methanimine followed by computational, quantum mechanical and molecular docking studies, Results Chem. 5 (2023) 100819.
[134] T. Pooventhiran, K.R.S. Murthy, R. Kalambukattu, R.T. Joseph, Study of the Electronic Properties of a Fluoropyrazolecarbonitrile Derivative and Enhancement of Spectral Properties on Adsorption with Fullerene, Biointerface Res. Appl. Chem. 13 (2023) 342.
[133] S.R. Begum, D.J. Rao, K.V.R. Rao, Y. Ramakrishna, N. Elangovan, T. Pooventhiran, R. Thomas, Spectral Characterization and Quantum Mechanical Studies of 5-Amino-2-(6-(2-Hydroxyethyl)-3-Oxononyl) Cyclohex-2-Enone Isolated from a Marine Algae, Biointerface Res. Appl. Chem. 13 (2023). https://doi.org/10.33263/BRIAC135.413.
[132] A. V Ilavarasi, F. Paularokiadoss, L.M. Novena, T. Pooventhiran, S. Erkan, C.A. Celaya, R. Thomas, D.R. Ampasala, T.C. Jeyakumar, Understanding the electronic structure of the alkaloid in scorpion venom through drug adsorption and molecular docking studies on COVID-19 proteins, Chem. Phys. Impact. 7 (2023). https://doi.org/10.1016/j.chphi.2023.100289.
[131] J. S.Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Trivedi, B. Chakrabory, R. Thomas, Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects, Struct. Chem. 34 (2023) 867–877. https://doi.org/10.1007/s11224-022-02052-5.
[130] T. Sanakarganesan, N. Elangovan, S. Chandrasekar, E. Ganesan, V. Balachandran, S. Sowrirajan, K. Balasubramani, R. Thomas, Synthesis, Hirshfeld surface analysis, computational, wave function properties, anticancer and cytotoxicity activity of di[(p-chlorobenzyl) (dibromo)] (4,7-dimethyl-1,10-phenanthroline)tin (IV) complex, Inorganica Chim. Acta. 547 (2023). https://doi.org/10.1016/j.ica.2022.121361.
[129] R. Jayachitra, G. Thilagavathi, A. Kanagavalli, N. Elangovan, A. Sirajunnisa, S. Sowrirajan, R. Thomas, Synthesis, Computational, Electronic spectra, and molecular docking studies of 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide, J. Indian Chem. Soc. 100 (2023) 100836. https://doi.org/10.1016/j.jics.2022.100836.
[128] R. Jayachitra, G. Thilagavathi, A. Kanagavalli, N. Elangovan, S. Sowrirajan, R. Thomas, Photophysical properties of (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide; synthesis, characterization, wavefunction and docking studies, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2023.100903.
[127] E.P. Diya, M. Unni, K.J. Rajimon, N. Elangovan, K.R.S. Murthy, R. Thomas, Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)-1-(4-chlorophenyl)-N-(nitrophenyl)methanimine from 4-chloroaniline and 2-nitrobenzaldehyde, Vietnam J. Chem. (2023). https://doi.org/10.1002/vjch.202300001.
[126] A. Kanagavalli, R. Jayachitra, G. Thilagavathi, M. Padmavathy, N. Elangovan, S. Sowrirajan, R. Thomas, Synthesis, structural, spectral, computational, docking and biological activities of Schiff base (E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide from 5-bromosalicylaldehyde and sulfadiazine, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2022.100823.
[125] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions (Journal of Molecular Modeling, (2023), 29, 8, (246), 10.1007/s00894-023-05623-3), J. Mol. Model. 29 (2023). https://doi.org/10.1007/s00894-023-05676-4.
[124] A. Kanagavalli, R. Jayachitra, G. Thilagavathi, N. Elangovan, S. Sowrirajan, R. Thomas, Synthesis, characterization, computational, excited state properties, wave function, and molecular docking studies of (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzenesulfonamide, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2023.100885.
[123] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions, J. Mol. Model. 29 (2023). https://doi.org/10.1007/s00894-023-05623-3.
[122] A. Kanagavalli, G. Thilagavathi, R. Jayachitra, N. Elangovan, S. Sowrirajan, K.R. Shadakshara Murthy, R. Thomas, Synthesis, electronic structure, UV--vis, wave function, and molecular docking studies of Schiff base (Z)-N-(Thiazol-2-yl)-4-((Thiophene-2-ylmethylene) Amino) Benzenesulfonamide, Polycycl. Aromat. Compd. 43 (2023) 8710–8728.
[121] R. Jayachitra, M. Padmavathy, A. Kanagavalli, G. Thilagavathi, N. Elangovan, S.Sowrirajan, R. Thomas, Synthesis, computational, experimental antimicrobial activities and theoretical molecular docking studies of (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzenesulfonamide, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2022.100824.
[120] K.J. Rajimon, N. Elangovan, A. Amir Khairbek, R. Thomas, Schiff bases from chlorine substituted anilines and salicylaldehyde: Synthesis, characterization, fluorescence, thermal features, biological studies and electronic structure investigations, J. Mol. Liq. 370 (2023). https://doi.org/10.1016/j.molliq.2022.121055.
[119] S. Tabassum, P. Thangaiyan, S. Govindaraju, N.K. Daniel, R. Thomas, Pyrazole Derivative Containing Naphthalene Moiety: Cytotoxocity (Breast and Cervical Cancer), Antibacterial and Antifungal Studies Using Experimental and Theoretical Tools, Polycycl. Aromat. Compd. 43 (2023) 8544–8561.
[118] M.A.A. Badawi, A.A. Khairbek, R. Thomas, Computational studies of the CuAAC reaction mechanism with diimine and phosphorus ligands for the synthesis of 1,4-disubstituted 1,2,3-triazoles, New J. Chem. 47 (2023) 3683–3691. https://doi.org/10.1039/d2nj06173b.
[117] G. Thilagavathi, R. Jayachitra, A. Kanagavalli, E. N, A. Sirajunnisa, S. S, R. Thomas, Synthesis, computational, molecular docking studies and photophysical properties of (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2022.100835.
[116] G. Thilagavathi, R. Jayachitra, A. Kanagavalli, N. Elangovan, A. Sirajunnisa, K.J. Rajimon, S. Sowrirajan, R. Thomas, (E)-4-((4-chlorobenzylidene)amino)-N-(thiazole-2yl) benzenesulfonamide: Synthesis, characterization and electronic structure theory and docking studies, J. Indian Chem. Soc. 100 (2023). https://doi.org/10.1016/j.jics.2023.100910.
[115] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, R.A. Costa, DFT Investigations on the Interactions Between Pyrimidine Derivatives and Ag/Au/Cu Metal Clusters: Solvation Effects and Reactivity Analysis, J. Clust. Sci. (2023). https://doi.org/10.1007/s10876-023-02429-4.
[114] M.A. Bakht, T. Pooventhiran, R. Thomas, M. Kamal, I.U. Din, N.U. Rehman, I. Ali, N. Ajmal, M.J. Ahsan, Synthesis and Biological Evaluation of Octahydroquinazolinones as Phospholipase A2, and Protease Inhibitors: Experimental and Theoretical Exploration, Molecules. 28 (2023). https://doi.org/10.3390/molecules28041944.
[113] J.M. Thomas, R. Thomas, Study of Non-Covalent Interactions Present in the Tapinarof–Ethanol System with Special Emphasis on Hydrogen-Bonding Interactions, J. Phys. Chem. B. 0 (2023) null. https://doi.org/10.1021/acs.jpcb.3c03152.
[112] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Electronic Structure, Solvation Effects and Wave Function Based Properties of a New Triazole Based Symmetric Chromene Derivative of Apigenin, Polycycl. Aromat. Compd. 43 (2023) 2810–2822. https://doi.org/10.1080/10406638.2022.2055583.
[111] T. Pooventhiran, A.Y.A. Alzahrani, K.J. Rajimon, R. Thomas, Solvent interaction and dynamics of neurotransmitters L‐aspartic acid and L‐glutamic acid with water and ethanol, J. Mol. Struct. 1273 (2023). https://doi.org/10.1016/j.molstruc.2022.134347.
[110] P. Surendar, T. Pooventhiran, S. Rajam, D.J. Rao, N. Manigandan, A. Irfan, R. Thomas, Organic Quasi-Liquid Schiff Bases from Biomolecules: Synthesis, Structure and Quantum Mechanical Studies, Biointerface Res. Appl. Chem. 13 (2023) 1–46.
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[108] S. Sowrirajan, N. Elangovan, G. Ajithkumar, A. Sirajunnisa, B.R. Venkatraman, M.M. Ibrahim, G.A.M. Mersal, R. Thomas, Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4-(((pentafluorophenyl) methylene) amino)-N-(pyrimidin2-yl)benzenesulfonamide, J. Mol. Struct. 1265 (2022) 133472. https://doi.org/10.1016/j.molstruc.2022.133472.
[107] J. Geethapriya, A. Shanthidevi, M. Arivazhagan, N. Elangovan, S. Sowrirajan, S. Manivel, R. Thomas, Synthesis, characterization, computational, excited state properties, wave function and molecular docking studies of (E)-1-(perfluorophenyl)-N-(p-tolyl) methanimine, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100785.
[106] G. Prathiksha, T. Pooventhiran, M. Afroz Bakht, R. Thomas, Understanding the solvation dynamics of metformin in water using theoretical tools, J. Mol. Liq. 362 (2022) 119678. https://doi.org/10.1016/j.molliq.2022.119678.
[105] R. Thomas, T. Pooventhiran, M.A. Bakht, A.Y. Alzahrani, M.A. Salem, Study of interaction between different solvents and neurotransmitters dopamine, l-adrenaline, and l-noradrenaline using LED, QTAIM and AIMD, J. Mol. Liq. 368 (2022). https://doi.org/10.1016/j.molliq.2022.120708.
[104] T.S. Ganesan, N. Elangovan, V. Vanmathi, S. Sowrirajan, S. Chandrasekar, K.R.S. Murthy, R. Thomas, Spectroscopic, Computational(DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6,6-((1,2-phenylenebis(azaneylylidene))bis(methaneylylidene))bis(2-methoxyphenol) from o-phenylenediamine and 3- methoxysalicylaldehyde, J. Indian Chem. Soc. 99 (2022) 100713. https://doi.org/10.1016/j.jics.2022.100713.
[103] R. Thomas, T. Pooventhiran, Study of the dynamics of the interaction of glycine and GABA with water and ethanol using theoretical tools, J. Mol. Liq. 368 (2022). https://doi.org/10.1016/j.molliq.2022.120721.
[102] O.A.A. Ali, N. Elangovan, S.F. Mahmoud, M.S. El-Gendey, H.Z.E. Elbasheer, S.M. El-Bahy, R. Thomas, Synthesis, characterization, vibrational analysis and computational studies of a new Schiff base from pentafluoro benzaldehyde and sulfanilamide, J. Mol. Struct. 1265 (2022). https://doi.org/10.1016/j.molstruc.2022.133445.
[101] C. Bhaskar, N. Elangovan, S. Sowrirajan, S. Chandrasekar, O.A.A. Ali, S.F. Mahmoud, R. Thomas, Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di (m-chlorobenzyl)(dichloro)(4, 7-diphenyl-1, 10-phenanthroline) tin (IV) complex, J. Mol. Struct. 1267 (2022) 133542.
[100] P. Anaikutti, M. Selvaraj, J. Prabhakaran, T. Pooventhiran, T.C. Jeyakumar, R. Thomas, P. Makam, Indolyl-4H-chromenes: Multicomponent one-pot green synthesis, in vitro and in silico, anticancer and antioxidant studies, J. Mol. Struct. 1266 (2022). https://doi.org/10.1016/j.molstruc.2022.133464.
[99] R. Muthukumar, M. Karnan, N. Elangovan, M. Karunanidhi, V. Sankarapandian, R. Thomas, Synthesis, spectral, computational, wavefunction and molecular docking studies of 4-((thiophene-2-ylmethylene) amino) benzenesulfonamide from sulfanilamide and thiophene-2-carbalaldehyde, J. Indian Chem. Soc. (2022) 100718.
[98] G. Thilagavathi, A. Kanagavalli, R. Jayachitra, M. Padmavathy, N. Elangovan, R. Thomas, Synthesis, structural, computational, electronic spectra, wave function properties and molecular docking studies of (Z)-4-(((5-methylfuran-2-yl)methylene)amino)-N-(thiazol-2-yl)benzenesulfonamide, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100786.
[97] A. Latha, N. Elangovan, K.P. Manoj, V. Maheswari, V. Balachandran, K. Balasubramani, S. Sowrirajan, S. Chandrasekar, R. Thomas, Synthesis, single crystal (XRD), spectral characterization, computational (DFT), quantum chemical modelling and anticancer activity of di(p-bromobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100714.
[96] S.P. Yeddu, P. Thangaiyan, A. Veeraiah, D. Vijay, K.E. Srikanth, A. Irfan, R. Thomas, Vibrational spectral studies, quantum mechanical properties, and biological activity prediction and inclusion molecular self-assembly formation of n-n’-dimethylethylene urea, Biointerface Res. Appl. Chem. 12 (2022) 3996–4017. https://doi.org/10.33263/BRIAC123.39964017.
[95] S. Manivel, B. S Gangadharappa, N. Elangovan, R. Thomas, O.A. Abu Ali, D.I. Saleh, Schiff base (Z)-4-((furan-2-ylmethylene)amino) benzenesulfonamide: Synthesis, solvent interactions through hydrogen bond, structural and spectral properties, quantum chemical modeling and biological studies, J. Mol. Liq. 350 (2022). https://doi.org/10.1016/j.molliq.2022.118531.
[94] T. Pooventhiran, B.S. Gangadharappa, O.A.A. Ali, R. Thomas, D.I. Saleh, Study of the structural features and solvent effects using ab initio molecular dynamics and energy decomposition analysis of Atogepant in water and ammonia, J. Mol. Liq. (2022) 118672. https://doi.org/https://doi.org/10.1016/j.molliq.2022.118672.
[93] Y.S. Mary, V.S. Kumar, Y.S. Mary, R. KS, R. Thomas, Detailed quantum mechanical studies on three bioactive benzimidazole derivatives and their Raman enhancement on adsorption over graphene sheets, Polycycl. Aromat. Compd. 42 (2022) 2581–2590.
[92] M.A. Bakht, F. Azam, A. Ali, R. Thomas, T. Pooventhiran, A. Ali, M.J. Ahsan, Synthesis and biological studies of oxoquinolines: Experimental and theoretical investigations, J. Mol. Struct. (2022). https://doi.org/10.1016/J.MOLSTRUC.2021.131509.
[91] T. Pooventhiran, R. Thomas, Hydrogen bonds between valsartan and solvents (water and methanol): Evidences for solvation dynamics using local energy decomposition and abinitio molecular dynamics analysis, J. Mol. Liq. 354 (2022). https://doi.org/10.1016/j.molliq.2022.118856.
[90] N. Elangovan, R. Thomas, S. Sowrirajan, K.P. Manoj, A. Irfan, Synthesis, Spectral Characterization, Electronic Structure and Biological Activity Screening of the Schiff Base 4-((4-Hydroxy-3-Methoxy-5-Nitrobenzylidene)Amino)-N-(Pyrimidin-2-yl)Benzene Sulfonamide from 5-Nitrovaniline and Sulphadiazene, Polycycl. Aromat. Compd. 42 (2022) 6818–6835. https://doi.org/10.1080/10406638.2021.1991392.
[89] N. Elangovan, R. Thomas, S. Sowrirajan, Synthesis of Schiff base ( E ) -4- (( 2-hydroxy-3 , 5- diiodobenzylidene ) amino ) -N-thiazole-2-yl ) benzenesulfonamide with antimicrobial potential , structural features , experimental biological screening and quantum mechanical studies, J. Mol. Struct. 1250 (2022) 131762. https://doi.org/10.1016/j.molstruc.2021.131762.
[88] A. Latha, N. Elangovan, K.P. Manoj, M. Keerthi, K. Balasubramani, S. Sowrirajan, S. Chandrasekar, R. Thomas, Synthesis, XRD, spectral, structural, quantum mechanical and anticancer studies of di(p-chlorobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100540.
[87] N. Elangovan, B. Gangadharappa, R. Thomas, A. Irfan, Synthesis of a versatile Schiff base 4-((2-hydroxy-3, 5-diiodobenzylidene) amino) benzenesulfonamide from 3, 5-diiodosalicylaldehyde and sulfanilamide, structure, electronic properties, biological activity prediction and experimental antimicrobial propert, J. Mol. Struct. 1250 (2022) 131700.
[86] 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. 42 (2022) 1260–1270. https://doi.org/10.1080/10406638.2020.1773876.
[85] A. Paul, R. Thomas, Evidences for sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols in aqueous solution, J. Mol. Liq. 348 (2022). https://doi.org/10.1016/j.molliq.2021.118078.
[84] A. Irfan, M. Imran, R. Thomas, M.A.R. Basra, S. Ullah, A.G. Al-Sehemi, M.A. Assiri, Exploring the charge injection aptitude in pyrazol and oxazole derivatives by the first-principles approach, Zeitschrift Fur Phys. Chemie. 236 (2022) 239–255. https://doi.org/10.1515/zpch-2020-1705.
[83] J. S.Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity, Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 264 (2022). https://doi.org/10.1016/j.saa.2021.120233.
[82] A. Irfan, M. Imran, R. Thomas, M.W. Mumtaz, A.T. Shah, M.A. Qayyum, M. Hussien, S. Ullah, M.A. Assiri, A.G. Al-Sehemi, Investigating the Bulk Level Optoelectronic Characteristics of 10-(1,3-Dithiol-2-Ylidene)Anthracene Based Light Harvesters, Polycycl. Aromat. Compd. 42 (2022) 6686–6695. https://doi.org/10.1080/10406638.2021.1988995.
[81] S.R. Begum, D.J. Rao, K.V.R. Rao, Y. Ramakrishna, N. Elangovan, R. Thomas, Quantum mechanical studies of 5-amino-2-(6-(2-hydroxyethyl)-3-oxononyl) cyclohex-2-enone isolated from a marine algae, Vietnam J. Chem. 60 (2022) 362–375. https://doi.org/10.1002/vjch.202100159.
[80] F. Paularokiadoss, T. Christopher Jeyakumar, R. Thomas, A. Sekar, D. Bhakiaraj, Group 13 monohalides [AX (A = B, Al, Ga and In; X = Halogens)] as alternative ligands for carbonyl in organometallics: Electronic structure and bonding analysis, Comput. Theor. Chem. 1209 (2022). https://doi.org/10.1016/j.comptc.2021.113587.
[79] D. Margetic, R. Thomas, Photosensitizers and Their Applications, 2022. https://doi.org/10.52305/KWAV1221.
[78] G. Abbas, A. Irfan, I. Ahmed, F.K. Al-Zeidaneen, S. Muthu, O. Fuhr, R. Thomas, Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking, J. Mol. Struct. 1253 (2022). https://doi.org/10.1016/j.molstruc.2021.132242.
[77] R. Thomas, T. Pooventhiran, S.M. El-Bahy, I.H. El Azab, G. A. M. Mersal, M.M. Ibrahim, Z.M. El-Bahy, Evidence of significant non-covalent interactions in the solution of Levetiracetam in water and methanol, J. Mol. Liq. 359 (2022) 119289. https://doi.org/https://doi.org/10.1016/j.molliq.2022.119289.
[76] 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. 42 (2022) 608–622. https://doi.org/10.1080/10406638.2020.1747097.
[75] 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. 42 (2022) 2076–2086.
[74] E.S. Aazam, R. Thomas, Solvation dynamics of tetracyclic irbesartan in water and dichloromethane: Insights from local energy decomposition and ab initio molecular dynamics simulations library of the heterocyclic rings, J. Mol. Liq. 352 (2022). https://doi.org/10.1016/j.molliq.2022.118709.
[73] T. Pooventhiran, M. Cheriet, U. Bhattacharyya, A. Irfan, R. Puchta, S. Sowrirajan, R. Thomas, Detailed Structural Examination, Quantum Mechanical Studies of the Aromatic Compound Solarimfetol and Formation of Inclusion Compound with Cucurbituril, Polycycl. Aromat. Compd. 42 (2022) 5443–5455. https://doi.org/10.1080/10406638.2021.1937238.
[72] P. Surendar, T. Pooventhiran, S. Rajam, A. Irfan, R. Thomas, Schiff Bases from α-ionone with Adenine, Cytosine, and l-leucine Biomolecules: Synthesis, Structural Features, Electronic Structure, and Medicinal Activities, J. Comput. Biophys. Chem. 21 (2022) 1–22. https://doi.org/10.1142/S2737416522500016.
[71] Y.S. Mary, Y. Sheena Mary, R. Thomas, B. Narayana, Detailed Study of Three Halogenated Benzylpyrazole Acetamide Compounds with Potential Anticancer Properties, Polycycl. Aromat. Compd. 42 (2022) 6705–6719. https://doi.org/10.1080/10406638.2021.1988997.
[70] J.S. Al-Otaibi, M. Shabeer, Y.S. Mary, Y.S. Mary, R. Thomas, Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation, J. Mol. Model. 28 (2022) 1–14. https://doi.org/10.1007/s00894-022-05179-8.
[69] J.S. Al-Otaibi, Y.S. Mary, Y.S. Mary, R. Thomas, Evidence of cluster formation of pyrrole with mixed silver metal clusters, Ag<inf>x</inf>-M<inf>y</inf> (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis, Comput. Theor. Chem. 1208 (2022). https://doi.org/10.1016/j.comptc.2021.113569.
[68] N. Al-Zaqri, T. Pooventhiran, A. Alsalme, D.J. Rao, S.S. Rao, A. Sankar, R. Thomas, First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties, Polycycl. Aromat. Compd. 42 (2022) 3238–3252. https://doi.org/10.1080/10406638.2020.1857273.
[67] J. Geethapriya, A. Shanthidevi, M. Arivazhagan, N. Elangovan, R. Thomas, Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide, J. Indian Chem. Soc. 99 (2022) 100418. https://doi.org/10.1016/j.jics.2022.100418.
[66] R. Muthukumar, M. Karnan, N. Elangovan, M. Karunanidhi, R. Thomas, Synthesis, spectral analysis, antibacterial activity, quantum chemical studies and supporting molecular docking of Schiff base (E)-4-((4-bromobenzylidene) amino)benzenesulfonamide, J. Indian Chem. Soc. 99 (2022). https://doi.org/10.1016/j.jics.2022.100405.
[65] 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.
[64] 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.
[63] 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). https://doi.org/10.1016/j.molstruc.2020.129685.
[62] R. Ramalakshmi, S.S. Mary, S.S. Kirupavathy, S. Muthu, R. Thomas, Growth, spectral, optical, electrical and computational analysis of sodium oxalate single crystals, Heliyon. 7 (2021) e06527.
[61] 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. 41 (2021) 2003–2017. https://doi.org/10.1080/10406638.2019.1709083.
[60] K. Suryanarayana, A.R. Robert, N. Kerru, T. Pooventhiran, R. Thomas, S. Maddila, S.B. Jonnalagadda, Design, synthesis, anticancer activity and molecular docking analysis of novel dinitrophenylpyrazole bearing 1,2,3-triazoles, J. Mol. Struct. 1243 (2021). https://doi.org/10.1016/j.molstruc.2021.130865.
[59] 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.
[58] 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.
[57] 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.
[56] 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.
[55] A. Irfan, M. Imran, M. Khalid, M. Sami Ullah, N. Khalid, M.A. Assiri, R. Thomas, S. Muthu, M.A. Raza Basra, M. Hussein, A.G. Al-Sehemi, M. Shahzad, 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. 25 (2021). https://doi.org/10.1016/j.jscs.2021.101277.
[54] 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.
[53] 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.
[52] 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). https://doi.org/10.1016/j.molliq.2020.114555.
[51] 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.
[50] 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). https://doi.org/10.1016/j.jics.2021.100144.
[49] 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.
[48] P. Surendar, T. Pooventhiran, N. Al-Zaqri, S. Rajam, D.J. Rao, R. Thomas, Synthesis of three quasi liquid Schiff bases between hexanal and adenine, cytosine, and l-leucine, structural interpretation, quantum mechanical studies and biological activity prediction, J. Mol. Liq. (2021). https://doi.org/10.1016/J.MOLLIQ.2021.117305.
[47] 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.
[46] 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). https://doi.org/10.1016/j.molliq.2020.114765.
[45] A. Irfan, M. Imran, R. Thomas, M.W. Mumtaz, M.A.R. Basra, S. Ullah, M.A. Assiri, A.G. Al-Sehemi, An exploration of the optoelectronic nature of 4,4-difluoro-8-(C4H3 X)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) (BODIPY) systems, J. Comput. Electron. 20 (2021) 368–376. https://doi.org/10.1007/s10825-020-01597-0.
[44] 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.
[43] 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. (2021). https://doi.org/10.1515/ZPCH-2020-1722.
[42] 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.
[41] 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). https://doi.org/10.1007/s00894-020-04528-9.
[40] 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.
[39] 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) 117414.
[38] 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.
[37] 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.
[36] 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.
[35] 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). https://doi.org/10.1016/j.molstruc.2019.127237.
[34] 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.
[33] 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. 74 (2020) 1957–1964. https://doi.org/10.1007/s11696-019-01047-7.
[32] 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.
[31] 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). https://doi.org/10.1007/s00894-020-04485-3.
[30] 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.
[29] 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.
[28] 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.
[27] 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.
[26] 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.
[25] 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). https://doi.org/10.1016/j.molstruc.2019.127316.
[24] 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.
[23] 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.
[22] 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 tools, J. Mol. Liq. 310 (2020). https://doi.org/10.1016/j.molliq.2020.112871.
[21] 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.
[20] 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.
[19] 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.
[18] 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.
[17] Y.S. Mary, Y.S. Mary, K.S. Resmi, R. Thomas, DFT and molecular docking investigations of oxicam derivatives, Heliyon. 5 (2019). https://doi.org/10.1016/j.heliyon.2019.e02175.
[16] M. Smitha, Y.S. Mary, K. Pradhan, D. Brahman, Y.S. Mary, R. Thomas, R. Pavithran, C. Van Alsenoy, RETRACTED: Synthesis, spectral characterisation, quantum mechanical analysis and light harvesting properties of two azoimidazole analogues, (2019).
[15] 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.
[14] 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.
[13] 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. https://doi.org/10.1016/j.polymer.2019.04.031.
[12] 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 TrH <inf>3</inf> (Tr = B, Al), J. Mol. Graph. Model. 88 (2019) 237–246. https://doi.org/10.1016/j.jmgm.2019.02.006.
[11] 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.
[10] 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.
[9] 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.
[8] 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.
[7] 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) 916–926. https://doi.org/10.1016/j.molstruc.2018.08.055.
[6] 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. https://doi.org/10.1016/j.compbiolchem.2018.11.022.
[5] 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.
[4] 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. https://doi.org/10.1016/J.MOLSTRUC.2018.01.021.
[3] 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). https://doi.org/10.1016/j.molstruc.2018.07.026.
[2] 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.
[1] M.K. Varghese, R. Thomas, N. V Unnikrishnan, C. Sudarsanakumar, Molecular dynamics simulations of xDNA, Biopolym. Orig. Res. Biomol. 91 (2009) 351–360.