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Items: 1 to 20 of 999

1.

Spectroscopic analysis and DFT calculations of a food additive carmoisine.

Snehalatha M, Ravikumar C, Hubert Joe I, Sekar N, Jayakumar VS.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Apr;72(3):654-62. doi: 10.1016/j.saa.2008.11.017. Epub 2008 Nov 24.

PMID:
19124271
2.

Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.

Sebastian S, Sundaraganesan N, Karthikeiyan B, Srinivasan V.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):590-600. doi: 10.1016/j.saa.2010.11.028. Epub 2010 Dec 4.

PMID:
21195659
3.

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method.

Krishnan AR, Saleem H, Subashchandrabose S, Sundaraganesan N, Sebastain S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):582-9. doi: 10.1016/j.saa.2010.11.027. Epub 2010 Dec 4.

PMID:
21190895
4.

Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV) investigations of antiepileptic drug Ethosuximide.

Chamundeeswari SP, Samuel EJ, Sundaraganesan N.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Dec;83(1):478-89. doi: 10.1016/j.saa.2011.08.069. Epub 2011 Sep 8.

PMID:
21943716
5.

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.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Apr 15;107:167-78. doi: 10.1016/j.saa.2013.01.041. Epub 2013 Jan 23.

PMID:
23416921
6.

The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method.

Sebastian S, Sundaraganesan N.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Mar;75(3):941-52. doi: 10.1016/j.saa.2009.11.030. Epub 2010 Jan 6.

PMID:
20056479
7.

Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods.

Sıdır İ, Sıdır YG, Kayagil İ.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Oct 15;81(1):339-52. doi: 10.1016/j.saa.2011.06.021. Epub 2011 Jun 22.

PMID:
21782498
8.

Quantum chemical computations and Fourier transform infrared spectral studies of a nonlinear food dye E110.

Snehalatha M, Sekar N, Jayakumar VS, Joe IH.

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Jan;69(1):82-90. Epub 2007 Mar 19.

PMID:
17524763
9.

Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate.

Ayyappan S, Sundaraganesan N, Aroulmoji V, Murano E, Sebastian S.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Sep 15;77(1):264-75. doi: 10.1016/j.saa.2010.05.021. Epub 2010 May 24.

PMID:
20621610
10.

DFT computations and spectroscopic analysis of a pesticide: chlorothalonil.

Dhas DA, Joe IH, Roy SD, Freeda TH.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Sep 15;77(1):36-44. doi: 10.1016/j.saa.2010.04.020. Epub 2010 Apr 24.

PMID:
20537938
11.

FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: vigabatrin.

Edwin B, Joe IH.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Oct;114:633-41. doi: 10.1016/j.saa.2013.05.077. Epub 2013 Jun 12.

PMID:
23811150
12.

Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method.

Subashchandrabose S, Krishnan AR, Saleem H, Parameswari R, Sundaraganesan N, Thanikachalam V, Manikandan G.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Nov;77(4):877-84. doi: 10.1016/j.saa.2010.08.023. Epub 2010 Aug 14.

PMID:
20832355
13.

Anharmonic vibrational analysis of 3,4-diaminopyridine and 3-aminopyridine by density functional theory calculations.

Karpagam J, Sundaraganesan N, Kalaichelvan S, Sebastian S.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Sep 1;76(5):502-12. doi: 10.1016/j.saa.2010.04.013. Epub 2010 Apr 22.

PMID:
20483656
14.

Analysis of vibrational spectra of L-alanylglycine based on density functional theory calculations.

Padmaja L, Ravikumar C, James C, Jayakumar VS, Hubert Joe I.

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 1;71(1):252-62. doi: 10.1016/j.saa.2007.12.019. Epub 2007 Dec 28.

PMID:
18243781
15.

Vibrational spectra and ab initio molecular orbital calculations of the novel anti-cancer drug combretastatin A-4 prodrug.

James C, Pettit GR, Nielsen OF, Jayakumar VS, Joe IH.

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Oct;70(5):1208-16. doi: 10.1016/j.saa.2007.10.052. Epub 2007 Nov 21.

PMID:
18248845
16.

Vibrational spectral investigation and Natural Bond Orbital analysis of anti-rheumatoid drug ethyl 4-nitrophenylacetate--DFT approach.

Suresh DM, Amalanathan M, Sebastian S, Sajan D, Hubert Joe I, Bena Jothy V.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Dec;98:413-22. doi: 10.1016/j.saa.2012.08.071. Epub 2012 Aug 31.

PMID:
22999708
17.

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.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:190-200. doi: 10.1016/j.saa.2014.05.040. Epub 2014 May 28.

PMID:
24945859
18.

Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene.

Arunagiri C, Arivazhagan M, Subashini A.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1747-56. doi: 10.1016/j.saa.2011.05.050. Epub 2011 May 24.

PMID:
21680229
19.

The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of L-cysteine by ab inito HF and density functional method.

Chandra S, Saleem H, Sebastian S, Sundaraganesan N.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 May;78(5):1515-24. doi: 10.1016/j.saa.2011.01.043. Epub 2011 Feb 2.

PMID:
21377921
20.

Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study.

Sebastian S, Sundaraganesan N, Manoharan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Oct 1;74(2):312-23. doi: 10.1016/j.saa.2009.06.011. Epub 2009 Jun 16.

PMID:
19581124

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