N. Prabavathi

Simulation of IR and Raman spectral based on scaled DFT force fields: A case study of 2-amino 4-hydroxy 6-trifluoromethylpyrimidine, with emphasis on band assignment

V. Krishnakumar, N. Prabavathi · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2008 · 123 citations

Band Assignment, Engineering, Physics +11

FT-IR, FT-Raman and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 1-(m-(trifluoromethyl)phenyl)piperazine

N. Prabavathi, A. Nilufer, V. Krishnakumar · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 56 citations

Molecular Conformation, Molecular Spectroscopy, Physics +6

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations

N. Prabavathi, A. Nilufer, V. Krishnakumar · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 42 citations

Biochemistry, Physicochemical Analysis, Natural Sciences +8

Analysis of vibrational spectra of 1-chloro-2,4-dinitrobenzene based on density functional theory calculations

V. Krishnakumar, N. Prabavathi · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2008 · 37 citations

Chemical Engineering, Vibrational Spectra, Engineering +7

Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene

V. Krishnakumar, N. Prabavathi, S. Muthunatesan · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2007 · 36 citations

Molecular Spectroscopy, Vibrational Spectra, Engineering +8