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Author

S. Xavier

Observed names: S Xavier, Susaimarie Xavier
ORCID: 0000-0002-1471-2856
Observed ORCID: 0000-0002-1471-2856
OpenAlex ID: A5047539643
NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods
2014 · S. Xavier, S. Periandy, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 225
Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation on 1-phenyl-2-nitropropene by quantum computational calculations
2015 · S. Xavier, S. Periandy · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 81
Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one
2021 · S. SangeethaMargreat, S. Ramalingam, et al. · Chemical Data Collections · 74
Vibrational spectroscopic studies, NLO, HOMO–LUMO and electronic structure calculations of α,α,α-trichlorotoluene using HF and DFT
2012 · M. Govindarajan, M. Karabacak, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 36
DFT, spectroscopic, DSC/TGA, electronic, biological and molecular docking investigation of 2,5-thiophenedicarboxylic acid: A promising anticancer agent
2019 · S. Sangeetha Margreat, S. Ramalingam, et al. · Journal of Molecular Structure · 35
Probing vibrational activities, electronic properties, molecular docking and Hirshfeld surfaces analysis of 4-chlorophenyl ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)methanone: A promising anti-Candida agent
2018 · K. Jayasheela, Lamya H. Al-Wahaibi, et al. · Journal of Molecular Structure · 35
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
2015 · K. Carthigayan, S. Xavier, et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 35
Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approach
2016 · S. Xavier, S. Periandy, et al. · Journal of Molecular Structure · 33
NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO–LUMO and NBO analysis of cumene by quantum computational methods
2014 · T. Sivaranjani, S. Xavier, et al. · Journal of Molecular Structure · 30
DFT and Molecular Docking Analysis of Newly Synthesized Compound (2E)-3-[3-(Benzyloxy) Phenyl]-1-(4’-Chlorophe-Nyl)- 2-Propen-1-One [Bpclpo]
2022 · Karunanithi Anbukarasi, Susaimarie Xavier, et al. · Current Physical Chemistry · 25
Sunlight-activated dye degradation of ZnO/CdO-decorated graphene oxide and its antibacterial activity
2024 · Periyasamy Pritha, Govindarajalu Kishore, et al. · Materials Chemistry and Physics · 22
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 active molecules
2016 · Maha S. Almutairi, S. Xavier, et al. · Journal of Molecular Structure · 22
Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity
2017 · M. Sathish, G. Meenakshi, et al. · Acta Physica Polonica A · 21
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Exploring molecular structure (monomer & dimer), spectroscopic (FT-IR, FT-Raman, UV-Vis, NMR), TG/DTA, antibacterial and molecular docking investigation on 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy] acetic acid by DFT and wavefunction analysis
2024 · S. Asokan, S. Sebastian, et al. · Chemical Physics Impact · 20
Spectroscopic and computational investigation of the structure and pharmacological activity of 1-benzylimidazole
2017 · A. Madanagopal, S. Periandy, et al. · Journal of Taibah University for Science · 20
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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 DFT method
2018 · M. Sathish, G. Meenakshi, et al. · Journal of Molecular Structure · 17
Conformational stability, molecular structure, vibrational, electronic, 1 H and 13 C spectral analysis of 3-pyridinemethanol using ab-initio /DFT method
2015 · T. Sivaranjani, S. Periandy, et al. · Journal of Molecular Structure · 12
Spectroscopic (FT-IR, FT-Raman, FT-NMR and UV–Vis) investigation on benzil dioxime using quantum computational methods
2015 · D. Bakkiyaraj, S. Periandy, et al. · Journal of Molecular Structure · 12
Molecular structural investigation of adenosine using spectroscopic and quantum computational calculations
2016 · D. Bakkiyaraj, S. Periandy, et al. · Journal of Molecular Structure · 11
Synthesis, spectral characterization (FT-IR, FT-Raman and NMR) and Quantum computational analysis of (E)-1-(4-Bromophenyl)-3-(5-bromothiophen-2-yl)prop‑2-en-1-one
2020 · Joazaizulfazli Jamalis, S. Sebastian, et al. · Chemical Data Collections · 9
Graphene-based ZnO-ZrGO and ZnO-CeGO composites synthesized using S. swartzii for the removal of phenolic and pharmaceutical compounds from wastewater
2025 · Periyasamy Pritha, Govindarajalu Kishore, et al. · Diamond and Related Materials · 8
Seaweed extract assisted CaO-NGO & CaO-BGO in removing pollutant- p-Nitrophenol and antibiotics- levofloxacin for wastewater treatment
2025 · Govindarajalu Kishore, Periyasamy Pritha, et al. · Inorganic Chemistry Communications · 8
Structural, spectroscopic, Hirshfeld surface and charge distribution analysis of 3-(1H-imidazole-1-yl)-1-phenylpropan-1-ol complemented by molecular docking predictions: An integrated experimental and computational approach
2019 · Maha S. Almutairi, K. Jayasheela, et al. · Journal of Molecular Structure · 8
Synergistic effects of Bi-metal oxide–graphene oxide nanocomposites in photodegradation applications
2025 · Govindarajalu Kishore, Periyasamy Pritha, et al. · Next Nanotechnology · 4
Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one
2021 · K. Anbukarasi, S. Xavier, et al. · Journal of Molecular Structure · 4
Works count: 35
Citation count: 825
H-index: 16
I10-index: 19
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