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Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques.
Sebastian S, Sylvestre S, Jayabharathi J, Ayyapan S, Amalanathan M, Oudayakumar K, Herman IA. Sebastian S, et al. Among authors: amalanathan m. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt B:1107-18. doi: 10.1016/j.saa.2014.09.135. Epub 2014 Oct 28. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25459508
Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of L-Asparagine Monohydrate by Density Functional Theory approach.
Sylvestre S, Sebastian S, Edwin S, Amalanathan M, Ayyapan S, Jayavarthanan T, Oudayakumar K, Solomon S. Sylvestre S, et al. Among authors: amalanathan m. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:190-200. doi: 10.1016/j.saa.2014.05.040. Epub 2014 May 28. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24945859
Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach.
Suresh DM, Amalanathan M, Sebastian S, Sajan D, Hubert Joe I, Bena Jothy V, Nemec I. Suresh DM, et al. Among authors: amalanathan m. Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:595-602. doi: 10.1016/j.saa.2013.06.077. Epub 2013 Jul 1. Spectrochim Acta A Mol Biomol Spectrosc. 2013. PMID: 23872018 Free article.
Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach.
Sebastian S, Sylvestre S, Sundaraganesan N, Amalanathan M, Ayyapan S, Oudayakumar K, Karthikeyan B. Sebastian S, et al. Among authors: amalanathan m. Spectrochim Acta A Mol Biomol Spectrosc. 2013 Apr 15;107:167-78. doi: 10.1016/j.saa.2013.01.041. Epub 2013 Jan 23. Spectrochim Acta A Mol Biomol Spectrosc. 2013. PMID: 23416921
Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin.
Sebastian S, Sylvestre S, Jayarajan D, Amalanathan M, Oudayakumar K, Gnanapoongothai T, Jayavarthanan T. Sebastian S, et al. Among authors: amalanathan m. Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jan 15;101:370-81. doi: 10.1016/j.saa.2012.09.041. Epub 2012 Sep 28. Spectrochim Acta A Mol Biomol Spectrosc. 2013. PMID: 23123244
17 results