| NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods S Xavier, S Periandy, S Ramalingam Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 137, 306-320, 2015 | 151 | 2015 |
| Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation on 1-phenyl-2-nitropropene by quantum computational calculations S Xavier, S Periandy Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 149, 216-230, 2015 | 65 | 2015 |
| HOMO–LUMO, UV, NLO, NMR and vibrational analysis of 3-methyl-1-phenylpyrazole using FT-IR, FT-RAMAN FT-NMR spectra and HF-DFT computational methods K Carthigayan, S Xavier, S Periandy Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 142, 350-363, 2015 | 38 | 2015 |
| Vibrational spectroscopic studies, NLO, HOMO–LUMO and electronic structure calculations of α, α, α-trichlorotoluene using HF and DFT M Govindarajan, M Karabacak, S Periandy, S Xavier Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 94, 53-64, 2012 | 35 | 2012 |
| Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approach SS S. Xavier, S. Periandy, K. Carthigeyan Journal of Molecular Structure 1125, 204-216, 2016 | 31 | 2016 |
| Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2, 5-dichlorothiophen-3-yl)-3-(thiophen-2 … S SangeethaMargreat, S Ramalingam, HM Al-Maqtari, J Jamalis, ... Chemical Data Collections 33, 100701, 2021 | 30 | 2021 |
| DFT, spectroscopic, DSC/TGA, electronic, biological and molecular docking investigation of 2, 5-thiophenedicarboxylic acid: A promising anticancer agent SS Margreat, S Ramalingam, S Sebastian, S Xavier, S Periandy, ... Journal of Molecular Structure 1200, 127099, 2020 | 27 | 2020 |
| NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO–LUMO and NBO analysis of cumene by quantum computational methods T Sivaranjani, S Xavier, S Periandy Journal of Molecular structure 1083, 39-47, 2015 | 26 | 2015 |
| Probing vibrational activities, electronic properties, molecular docking and Hirshfeld surfaces analysis of 4-chlorophenyl ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene … K Jayasheela, LH Al-Wahaibi, S Periandy, HM Hassan, S Sebastian, ... Journal of Molecular Structure 1159, 83-95, 2018 | 25 | 2018 |
| Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) profiling and computational studies on methyl 5-methoxy-1H-indole-2-carboxylate: A potential precursor to biologically … MS Almutairi, S Xavier, M Sathish, HA Ghabbour, S Sebastian, S Periandy, ... Journal of Molecular Structure 1133, 199-210, 2017 | 23 | 2017 |
| Spectroscopic and computational investigation of the structure and pharmacological activity of 1-benzylimidazole A Madanagopal, S Periandy, P Gayathri, S Ramalingam, S Xavier, ... Journal of Taibah University for Science 11 (6), 975-996, 2017 | 22 | 2017 |
| Environmentally benign carbon nanodots prepared from lemon for the sensitive and selective fluorescence detection of Fe (III) and tannic acid SSJ Xavier, TR Kumar, M Ranjani, DJ Yoo, V Archana, L Charles, ... Journal of Fluorescence 29, 631-643, 2019 | 20 | 2019 |
| Synthesis, molecular structure, Hirshfeld surface, spectral investigations and molecular docking study of 3-(5-bromo-2-thienyl)-1-(4-fluorophenyl)-3-acetyl-2-pyrazoline (2) by … M Sathish, G Meenakshi, S Xavier, S Sebastian, S Periandy, NA Ahmad, ... Journal of Molecular Structure 1164, 420-437, 2018 | 19 | 2018 |
| Preparation and characterization studies of nano graphene oxide MS Muthu, SSJ Xavier, P Ajith, DP Anand Materials Today: Proceedings 66, 2449-2454, 2022 | 13 | 2022 |
| Conformational stability, TGA, and molecular docking investigations of p-coumaric acid with special relevance to anti-cancer and antibacterial activity M Sathish, G Meenakshi, S Xavier, S Sebastian Acta Physica Polonica A 131 (6), 1512-1518, 2017 | 13 | 2017 |
| Conformational stability, molecular structure, vibrational, electronic, 1H and 13C spectral analysis of 3-pyridinemethanol using ab-initio/DFT method SX T. Sivaranjani, S. Periandy Journal of Molecular Structure 1108, 398-410, 2015 | 13* | 2015 |
| Spectroscopic (FT-IR, FT-Raman, FT-NMR and UVeVis) investigation on benzil dioxime using quantum computational methods SX D. Bakkiyaraj, S. Periandy Journal of Molecular Structure 1108, 33-45, 2015 | 13* | 2015 |
| Experimental [FT-IR and FT-Raman] analysis and theoretical [IR, Raman, NMR and UV–Visible] investigation on propylbenzene S Xavier, S Ramalingam, S Periandy J Theor Comput Sci 1 (109), 2, 2014 | 13 | 2014 |
| Molecular structure activity on pharmaceutical applications of Phenacetin using spectroscopic investigation A Madanagopal, S Periandy, P Gayathri, S Ramalingam, S Xavier Journal of Molecular Structure 1127, 611-625, 2017 | 10 | 2017 |
| Molecular structural investigation of adenosine using spectroscopic and quantum computational calculations D Bakkiyaraj, S Periandy, S Xavier Journal of Molecular Structure 1119, 490-504, 2016 | 8 | 2016 |
