S. Sampathkrishnan

Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4-4′-(1H-1,2,4-triazol-1-yl methylene) dibenzonitrile based on abinitio and DFT methods

N. R. Sheela, S. Muthu, S. Sampathkrishnan · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 168 citations

Materials Science, Dft Methods, Engineering +9

Quantum mechanical analysis, spectroscopic (FT-IR, FT-Raman, UV-Visible) study, and HOMO-LUMO analysis of (1 S ,2 R )-2-amino-1-phenylpropan-1-ol using Density Functional Theory

C. Charanya, S. Sampathkrishnan, N. B. Balamurugan · Journal of Molecular Liquids · 2017 · 26 citations

Engineering, Natural Sciences, Homo-lumo Analysis +9

Molecular structure, vibrational spectra, first order hyper polarizability, NBO and HOMO–LUMO analysis of 2-amino-5-bromo-benzoic acid methyl ester

N. B. Balamurugan, C. Charanya, S. Sampathkrishnan et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2014 · 22 citations

Molecular Spectroscopy, Vibrational Spectra, Biochemistry +6

Synthesis, growth, structural, thermal and optical studies of pyrrolidinium-2-carboxylate-4-nitrophenol single crystals

N. Swarna Sowmya, S. Sampathkrishnan, Y. Vidyalakshmi et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2015 · 21 citations

Materials Science, Engineering, Crystal Material +8

Quantum mechanical study of the structure and spectroscopic, first order hyperpolarizability, Fukui function, NBO, normal coordinate analysis of Phenyl-N-(4-Methyl Phenyl) Nitrone

N. R. Sheela, S. Sampathkrishnan, Mohit Kumar et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 17 citations

4-Methyl Phenyl, Engineering, Physics +10