K. Oudayakumar

Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques

S. Sebastian, S. Sylvestre, Jayaraman Jayabharathi et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2014 · 45 citations

Natural Sciences, Chemistry, Materials Science +16

Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach

S. Sebastian, S. Sylvestre, N. Sundaraganesan et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 35 citations

Natural Sciences, Chemistry, Physics +17

Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

S. Sebastian, S. Sylvestre, D. Jayarajan et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2012 · 32 citations

Pharmacy, Medicinal Chemistry, Pharmacology +15

Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of l-Asparagine Monohydrate by Density Functional Theory approach

S. Sylvestre, S. Sebastian, S. Edwin et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2014 · 26 citations

Natural Sciences, Chemistry, Physics +17

Experimental (FT-IR, FT-Raman and UV–Vis) spectra and theoretical DFT investigations of 2,3-diaminophenazine

S. Sylvestre, S. Sebastian, K. Oudayakumar et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2012 · 21 citations

Natural Sciences, Chemistry, Physics +14