| 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 71 (2 …, 2008 | 113 | 2008 |
| Scaled quantum chemical calculations and FT-IR, FT-Raman spectral analysis of 2-methyl piperazine V Krishnakumar, S Seshadri Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 68 (3 …, 2007 | 70 | 2007 |
| 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 121, 483-493, 2014 | 58 | 2014 |
| 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 72 (4 …, 2009 | 50 | 2009 |
| 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 70 (5 …, 2008 | 46 | 2008 |
| Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline derivatives by density … N Prabavathi, A Nilufer, V Krishnakumar Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 114, 449-474, 2013 | 40 | 2013 |
| Structure and vibrational frequencies of 1-naphthaldehyde based on density functional theory calculations V Krishnakumar, N Prabavathi, S Muthunatesan Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 69 (2 …, 2008 | 39 | 2008 |
| Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of Isoxanthopterin N Prabavathi, A Nilufer, V Krishnakumar Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 114, 101-113, 2013 | 38 | 2013 |
| Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), NBO and HOMO–LUMO analysis of 2-quinoxaline carboxylic acid N Prabavathi, A Nilufer, V Krishnakumar Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 92, 325-335, 2012 | 33 | 2012 |
| Spectroscopic investigation (FT-IR, FT-Raman, NMR and UV-Vis), conformational stability, NBO and thermodynamic analysis of 1-(2-methoxyphenyl) piperazine and 1-(2-chlorophenyl … N Prabavathi, N Senthil Nayaki, V Krishnakumar Pharm. Anal. Acta 6 (2), 2015 | 30 | 2015 |
| Experimental (FTIR and FT-Raman) and theoretical investigation of some pyridine-dicarboxylic acids JL Naik, BV Reddy, N Prabavathi Journal of molecular structure 1100, 43-58, 2015 | 26 | 2015 |
| The spectroscopic (FT-IR, FT-Raman and NMR), first order hyperpolarizability and HOMO–LUMO analysis of 2-mercapto-4 (3H)-quinazolinone N Prabavathi, NS Nayaki Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 129, 572-583, 2014 | 24 | 2014 |
| Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo [3, 4-d] pyrimidine: A comparative study N Prabavathi, A Nilufer, V Krishnakumar, L Akilandeswari Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 96, 226-241, 2012 | 24 | 2012 |
| Molecular structure, spectroscopic studies (FTIR, FT-Raman and NMR) and HOMO–LUMO analysis of 6-chloro-o-cresol and 4-chloro-3-methyl phenol by density functional theoretical study V Krishnakumar, M Kumar, N Prabavathi, R Mathammal Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 97, 144-154, 2012 | 22 | 2012 |
| Molecular structure, vibrational, UV, NMR, hyperpolarizability, NBO and HOMO–LUMO analysis of Pteridine2, 4-dione N Prabavathi, A Nilufer, V Krishnakumar Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 99, 292-302, 2012 | 20 | 2012 |
| Structure and vibrational frequencies of 6, 7-dimethoxy-1, 4-dihydro-1, 3-quinoxalinedione based on density functional theory calculations: The role of π-electron conjugation … V Krishnakumar, N Prabavathi Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 77 (1 …, 2010 | 19 | 2010 |
| Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene V Krishnakumar, K Murugeswari, N Prabavathi, R Mathammal Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 91, 1-10, 2012 | 18 | 2012 |
| Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3, 6-dichloro-4-methylpyridazine and 3, 6-dichloropyridazine-4-carboxylic acid by … N Prabavathi, NS Nayaki, BV Reddy Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136 …, 2015 | 15 | 2015 |
| Density functional theory calculations and vibrational spectra of 6-methyl 1, 2, 3, 4-tetrahyroquinoline V Krishnakumar, N Prabavathi, S Muthunatesan Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 69 (3 …, 2008 | 15 | 2008 |
| Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments V Krishnakumar, N Prabavathi Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 74 (1 …, 2009 | 14 | 2009 |
