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Items: 1 to 20 of 1300

1.

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
2.

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
3.

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
4.

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
5.

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
6.

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
7.

NBO analysis and vibrational spectra of 2,6-bis(p-methyl benzylidene cyclohexanone) using density functional theory.

Padmaja L, Amalanathan M, Ravikumar C, Hubert Joe I.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Oct 1;74(2):349-56. doi: 10.1016/j.saa.2009.06.007. Epub 2009 Jun 16.

PMID:
19640777
8.

Vibrational spectra and natural bond orbital analysis of the herbicidal molecule 2(4-chlorophenoxy)-2-methyl propionic acid.

Monicka JC, James C.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):718-25. doi: 10.1016/j.saa.2010.12.001. Epub 2010 Dec 8.

PMID:
21185226
9.

FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree-Fock calculations.

Subramanian MK, Anbarasan PM, Ilangovan V, Babu SM.

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 1;71(1):59-67. doi: 10.1016/j.saa.2007.11.013. Epub 2007 Nov 24.

PMID:
18178129
11.

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
12.

FT-IR, FT-Raman, NMR studies and ab initio-HF, DFT-B3LYP vibrational analysis of 4-chloro-2-fluoroaniline.

Arivazhagan M, Anitha Rexalin D.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:668-76. doi: 10.1016/j.saa.2012.07.040. Epub 2012 Jul 20.

PMID:
22885079
13.

Vibrational spectra and normal coordinate analysis of plant growth regulator 1-naphthalene acetamide.

Ravikumar C, Padmaja L, Hubert Joe I.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Feb;75(2):859-66. doi: 10.1016/j.saa.2009.12.020. Epub 2009 Dec 16.

PMID:
20047855
14.

Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.

Krishnakumar V, Prabavathi N.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Sep 15;74(1):154-61. doi: 10.1016/j.saa.2009.05.018. Epub 2009 May 23.

PMID:
19523872
15.

Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations.

Kavitha E, Sundaraganesan N, Sebastian S, Kurt M.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Oct 15;77(3):612-9. doi: 10.1016/j.saa.2010.06.034. Epub 2010 Jul 1.

PMID:
20650677
16.

The spectroscopic (FTIR, FT-Raman and UV-Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate.

Gnanasambandan T, Gunasekaran S, Seshadri S.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Aug;112:52-61. doi: 10.1016/j.saa.2013.04.009. Epub 2013 Apr 17.

PMID:
23659951
17.

Revised vibrational band assignments for the experimental IR and Raman spectra of 2,3,4-trifluorobenzonitrile based on ab initio, DFT and normal coordinate calculations.

Hiremath CS, Kalkoti GB, Aralakkanavar MK.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Sep 15;74(1):200-4. doi: 10.1016/j.saa.2009.06.001. Epub 2009 Jun 11.

PMID:
19560961
18.

FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene.

Nagabalasubramanian PB, Periandy S.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Dec;77(5):1099-107. doi: 10.1016/j.saa.2010.09.002. Epub 2010 Sep 17.

PMID:
20933463
19.

Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of L-ornithine-L-aspartate.

Li L, Wu C, Wang Z, Zhao L, Li Z, Sun C, Sun T.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt B:338-46. doi: 10.1016/j.saa.2014.08.153. Epub 2014 Oct 2.

PMID:
25448937
20.

Ab initio and DFT studies of the molecular structures and vibrational spectra of succinonitrile.

Umar Y, Morsy MA.

Spectrochim Acta A Mol Biomol Spectrosc. 2007 Apr;66(4-5):1133-40. Epub 2006 Jun 10.

PMID:
16872884

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