Get started
Author

M. Thirunavukkarasu

Observed names: Thirunavukkarasu Manickavelu, Thirunavukkarasu, M.
ORCID: 0000-0002-2926-0362
Observed ORCID: 0000-0002-2926-0362
OpenAlex ID: A5088461920
Computational spectroscopic investigations on structural validation with IR and Raman experimental evidence, projection of ultraviolet-visible excitations, natural bond orbital interpretations, and molecular docking studies under the biological investigation on N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl ester
2020 · M. Thirunavukkarasu, G. Balaji, et al. · Chemical Data Collections · 67
Spectral characterization, solvation effects on topological aspects, and biological attributes of Fmoc-L-glutamic acid 5‑tert‑butyl ester: An effective reagent in anticancer evaluations
2022 · M. Thirunavukkarasu, G. Balaji, et al. · Journal of Molecular Structure · 28
Exploring the potential of diosgenin as a promising antitumor agent through comprehensive spectroscopic characterization, solvent–solute interactions, topological properties, Hirshfeld surface, and molecular docking interactions with 2NZT and 2I1V proteins
2024 · A. Ram Kumar, S. Selvaraj, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 27
Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization
2023 · A. Saral, R. Shahidha, et al. · Chemical Physics Impact · 25
Molecular level solvent interaction (microscopic), electronic, covalent assembly (RDG, AIM & ELF), ADMET prediction and anti-cancer activity of 1-(4-Fluorophenyl)-1-propanone): Cytotoxic agent
2023 · M. Thirunavukkarasu, P. Prabakaran, et al. · Journal of Molecular Liquids · 24
Ftir and Uv-visible Spectral Study on Normal Blood Samples
2011 · M. Thirunavukkarasu, Esther Jeyanthi C, et al. · 24
Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative compounds
2022 · Thirunavukkarasu Manickavelu, Balaji Govindrajan, et al. · Structural Chemistry · 22
Structural elucidation, solvent (polar and non-polar) effect on electronic characterization, non-covalent charge interaction nature, topology and pharmacological studies on NLO active -argininium methanesufonate
2023 · N. Kanagathara, M. Thirunavukkarasu, et al. · Journal of Molecular Liquids · 20
Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods
2021 · M. Thirunavukkarasu, G. Balaji, et al. · Computational and Theoretical Chemistry · 20
DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib
2022 · Jamelah S. Al‐Otaibi, Zakir Ullah, et al. · Vietnam Journal of Chemistry · 15
Solute-solvent interactions, electrostatic & covalent surface analysis, and pharmacokinetic studies via in-silico simulation on diethyl 3-hydroxyglutarate: Anti-hypercholesterolemia activity
2023 · M. Lawrence, P. Rajesh, et al. · Journal of Molecular Liquids · 12
Experimental and theoretical investigations of prifinium bromide: structural insights, spectroscopic features, topological aspects, and biological properties
2025 · S. Selvaraj, A. Ram Kumar, et al. · International Journal of Applied Science and Engineering · 11
PDF
Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation
2022 · Jamelah S. Al-Otaibi, Y. Sheena Mary, et al. · Polycyclic aromatic compounds · 11
Experimental spectroscopic investigations, solute-solvent interactions, topological analysis and biological evaluations of N-(9-Fluorenylmethoxycarbonyloxy)succinimide: An effective agent in anti-breast cancer activity
2022 · M. Thirunavukkarasu, G. Balaji, et al. · Journal of Molecular Liquids · 11
Generating Synthetic Csi Data Using Gans: a Deep Learning-Based Approach
2025 · M. Thirunavukkarasu, Kuzhaloli S, et al. · 10
Structural and vibrational characterizations, DFT calculations, second harmonic generation, molecular docking studies on L–argininium 3,3-dimethylacrylate
2023 · N. Kanagathara, M.K. Marchewka, et al. · Materials Chemistry and Physics · 10
Quantum Computational, Molecular structure interaction, Bonding, Spectral and Hiershfeld surface analysis of -2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-D-glucose-Anti-Hematologic cancer agent.
2023 · K. Vedhapriya, G. Balaji, et al. · Chemical Physics Impact · 10
Defect Detection in Steel Castings Using Deep Learning with X-ray Images
2025 · K. Kalaiarasi, V. Ramachandran, et al. · International Conference on Signal Processing, Computing and Control (ISPCC) · 9
Covalent interaction, solvent effects, electrochemical, and spectroscopic characterization of novel (4Z)-4-{2-[amino(hydroxy)methyl]hydrazinylidene}-2,6-di(furan-2-yl)-3-methylpiperidin-1-ol derivative- anti-microbial activity study
2023 · N. Sheeja, G. Baskar, et al. · Journal of Molecular Liquids · 9
Effect of green solvents, molecular structure and topological studies on 4-amino-1-β-d-ribofuranosyl-1,3,5 triazin-2(1H)-one - anti-blood cancer agent
2023 · K. Vedhapriya, G. Balaji, et al. · Journal of the Indian Chemical Society · 8
A theoretical investigation into the impact of solvents (alkanolic and non-alkanolic), structural and spectroscopic properties, donor-acceptor insights, Hirshfeld surface, and molecular docking of the anti-tumor compound (2E)-3-[4-(dimethylamino)phenyl]-1-(3-nitrophenyl)prop‑2-en-1-one
2024 · A. Ram Kumar, S. Selvaraj, et al. · Journal of Molecular Structure · 7
Molecular structure, electronic, topology and non-covalent interaction of 4-(Bis(2-chloroethyl)amino)-L-phenylalanine- Anti-blood cancer activity
2023 · K. Parveen Begaum, T. Prabhu, et al. · Chemical Physics Impact · 6
Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT , wavefunction analysis and MD simulations
2022 · Jamelah S. Al‐Otaibi, Y. Sheena Mary, et al. · Vietnam Journal of Chemistry · 6
Conformational, Reactivity Analysis, Wavefunction-Based Properties, Molecular Docking and Simulations of a Benzamide Derivative with Potential Antitumor Activity-DFT and MD Simulations
2022 · Jamelah S. Al-Otaibi, Y. Sheena Mary, et al. · Polycyclic aromatic compounds · 6
Optimal parameters of microwave sintering process on nickel based composite
2022 · M. Thirunavukkarasu, J. Venkatesh, et al. · Materials Today Proceedings · 5
Works count: 38
Citation count: 418
H-index: 11
I10-index: 17
Year
Topic
Type