A. Nataraj

Molecular orbital studies (hardness, chemical potential, electrophilicity, and first electron excitation), vibrational investigation and theoretical NBO analysis of 2-hydroxy-5-bromobenzaldehyde by density functional method

A. Nataraj, V. Balachandran, T. Karthick · Journal of Molecular Structure · 2012 · 103 citations

Natural Sciences, Chemistry, Physics +17

FT-Raman, FT-IR, UV spectra and DFT and ab initio calculations on monomeric and dimeric structures of 3,5-pyridinedicarboxylic acid

A. Nataraj, V. Balachandran, T. Karthick et al. · Journal of Molecular Structure · 2012 · 67 citations

Natural Sciences, Chemistry, Materials Science +17

Molecular structure, vibrational spectra, first hyperpolarizability and HOMO–LUMO analysis of p-acetylbenzonitrile using quantum chemical calculation

A. Nataraj, V. Balachandran, T. Karthick · Journal of Molecular Structure · 2013 · 60 citations

Natural Sciences, Chemistry, Physics +17

Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO–LUMO, NBO analysis of 2-hydroxy-p-toluic acid

V. Balachandran, A. Nataraj, T. Karthick · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2012 · 47 citations

Natural Sciences, Chemistry, Materials Science +15

Rotational isomers, vibrational assignments, HOMO–LUMO, NLO properties and molecular electrostatic potential surface of N-(2 bromoethyl) phthalimide

T. Karthick, V. Balachandran, S. Perumal et al. · Journal of Molecular Structure · 2011 · 47 citations

Natural Sciences, Chemistry, Physics +16