S. Xavier

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 · 2014 · 204 citations

Natural Sciences, Spectra-structure Correlation, Conformational Study +6

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 · 2015 · 81 citations

Chemical Engineering, Engineering, Quantum Computational Calculations +8

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

S. Sangeetha Margreat, S. Ramalingam, Helmi Mohammed Al‐Maqtari et al. · Chemical Data Collections · 2021 · 68 citations

Engineering, Theoretical Inorganic Chemistry, Molecular Docking Investigation +7

Vibrational spectroscopic studies, NLO, HOMO–LUMO and electronic structure calculations of α,α,α-trichlorotoluene using HF and DFT

Marimuthu Govindarajan, M. Karabacak, S. Periandy et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2012 · 34 citations

Engineering, Natural Sciences, Applied Physics +7

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

K. Jayasheela, Lamya H. Al-Wahaibi, S. Periandy et al. · Journal of Molecular Structure · 2018 · 34 citations

Medicinal Chemistry, Hirshfeld Surfaces Analysis, Bioorganic Chemistry +9