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Items: 1 to 20 of 383

1.

Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer.

Brandán SA, Márquez López F, Montejo M, López González JJ, Ben Altabef A.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 May;75(5):1422-34. doi: 10.1016/j.saa.2010.01.012. Epub 2010 Feb 6.

PMID:
20223703
2.

Molecular structure, vibrational spectra and nonlinear optical properties of orthoarsenic acid-tris-(hydroxymethyl)-aminomethane DFT study.

Ahmed AB, Feki H, Abid Y, Minot C.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Apr;75(4):1315-20. doi: 10.1016/j.saa.2009.12.073. Epub 2010 Jan 6.

PMID:
20117044
3.

DFT calculation of the chromyl nitrate, CrO2(NO3)2 The molecular force field.

Brandán SA, Roldán ML, Socolsky C, Ben Altabef A.

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Mar;69(3):1027-43. Epub 2007 Jun 23.

PMID:
17669684
4.

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
5.

FT-IR and FT-Raman vibrational assignment of 2-bromobenzoic acid with the help of ab initio and DFT calculations.

Swaminathan J, Ramalingam M, Saleem H, Sethuraman V, Ameen MT.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Dec;74(5):1247-53. doi: 10.1016/j.saa.2009.09.054. Epub 2009 Oct 6.

PMID:
19864180
6.

Density functional calculations on the structure, vibrational frequencies and normal modes of 7-Azaindole.

Karthikeyan B.

Spectrochim Acta A Mol Biomol Spectrosc. 2006 Jul;64(4):1083-7. Epub 2006 Feb 7.

PMID:
16458064
7.

An experimental and theoretical study of molecular structure and vibrational spectra of 3- and 4-pyridineboronic acid molecules by density functional theory calculations.

Kurt M, Sertbakan TR, Ozduran M.

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Aug;70(3):664-73. Epub 2007 Sep 5.

PMID:
17933583
8.

Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid.

Karabacak M, Kurt M.

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Dec 1;71(3):876-83. doi: 10.1016/j.saa.2008.02.014. Epub 2008 Feb 13.

PMID:
18358772
9.

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
10.

Structural analysis, vibrational spectra and coordinated normal of 2R-(-)-6-hydroxytremetone.

Romano E, Raschi AB, Benavente A, Brandán SA.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Dec 15;84(1):111-6. doi: 10.1016/j.saa.2011.09.011. Epub 2011 Sep 16.

PMID:
21964240
11.

Experimental and calculation aspects of vibrational spectra and optimized geometry of 2,3,4-tri-fluoro-benzoic acid dimer.

Mukherjee V, Singh NP, Yadav RA.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Dec;74(5):1107-14. doi: 10.1016/j.saa.2009.09.017. Epub 2009 Sep 19.

PMID:
19850513
12.

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
13.

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
14.

Density functional theory calculations of the molecular force field of L-ascorbic acid, vitamin C.

Bichara LC, Lanús HE, Nieto CG, Brandán SA.

J Phys Chem A. 2010 Apr 15;114(14):4997-5004. doi: 10.1021/jp912251g.

PMID:
20297843
15.

A complete assignment of the vibrational spectra of 2-furoic acid based on the structures of the more stable monomer and dimer.

Ghalla H, Issaoui N, Castillo MV, Brandán SA, Flakus HT.

Spectrochim Acta A Mol Biomol Spectrosc. 2014;121:623-31. doi: 10.1016/j.saa.2013.11.001. Epub 2013 Nov 11.

PMID:
24291575
16.

Vibrational spectra and DFT study of anticancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis.

Xavier TS, Rashid N, Joe IH.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jan;78(1):319-26. doi: 10.1016/j.saa.2010.10.013. Epub 2010 Oct 27.

PMID:
21030299
17.

Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of succinimide and N-bromosuccinimide.

Krishnakumar V, Xavier RJ, Chithambarathanu T.

Spectrochim Acta A Mol Biomol Spectrosc. 2005 Dec;62(4-5):931-9. Epub 2005 Jun 13.

PMID:
15950535
18.

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
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.

FT-IR and FT-Raman vibrational spectra and molecular structure investigation of nicotinamide: A combined experimental and theoretical study.

Ramalingam S, Periandy S, Govindarajan M, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 May;75(5):1552-8. doi: 10.1016/j.saa.2010.02.015. Epub 2010 Feb 23.

PMID:
20227335

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