N. R. Sheela

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

Spectroscopic, quantum computational and molecular docking studies on 1-phenylcyclopentane carboxylic acid

BR. Raajaraman, N. R. Sheela, S. Muthu · Computational Biology and Chemistry · 2019 · 47 citations

Molecular Docking Studies, Engineering, Heterocyclic +9

Investigation on 1-Acetyl-4-(4-hydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies

BR. Raajaraman, N. R. Sheela, S. Muthu · Journal of Molecular Structure · 2018 · 32 citations

Combinatorial Chemistry, Molecular Docking Studies, Medicinal Chemistry +10

FTIR, FT Raman and UV-Visible Spectroscopic Analysis on Metformin Hydrochloride

N. R. Sheela, S. Muthu, S. Sampath Krishnan et al. · 2010 · 27 citations

Metformin Hydrochloride, Pharmaceutical Science, Chemistry +16

Influence of acetyl, hydroxy and methyl functional groups on 2-phenylbutanoic acid by quantum computational, spectroscopic and ligand-protein docking studies

BR. Raajaraman, N. R. Sheela, S. Muthu · Journal of Molecular Structure · 2019 · 25 citations

Combinatorial Chemistry, Biochemistry, Natural Sciences +7