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Items: 1 to 20 of 103

1.

Raman second hyperpolarizability determination using computational Raman activities and a comparison with experiments.

Zhao W, He A, Xu Y.

J Phys Chem A. 2013 Jul 25;117(29):6217-23. doi: 10.1021/jp400447a. Epub 2013 May 17. Erratum in: J Phys Chem A. 2013 Sep 5;117(35):8494.

PMID:
23683174
2.

Second hyperpolarizability of C-H, C-D, and C≡N stretch vibrations determined from computational Raman activities and a comparison with experiments.

Zhao W, He A, Xu Y.

J Phys Chem B. 2013 Dec 12;117(49):15812-8. doi: 10.1021/jp4073119. Epub 2013 Sep 10.

PMID:
24020330
3.

Measurement of Raman χ(3) and theoretical estimation of DOVE four wave mixing of hydrogen peroxide.

Zhao W.

J Phys Chem A. 2011 Jun 23;115(24):6525-30. doi: 10.1021/jp202977v. Epub 2011 May 18.

PMID:
21591714
4.

Doubly vibrationally enhanced four-wave mixing in crotononitrile.

Condon NJ, Wright JC.

J Phys Chem A. 2005 Feb 10;109(5):721-9.

PMID:
16838939
6.

Molecular structure, spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO and LUMO analysis of 4'-methylbiphenyl-2-carbonitrile.

Karabacak M, Yilan E.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb 15;87:273-85. doi: 10.1016/j.saa.2011.11.051. Epub 2011 Dec 4.

PMID:
22185952
7.
8.

Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations.

Cinar M, Yildiz N, Karabacak M, Kurt M.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar 15;105:80-7. doi: 10.1016/j.saa.2012.12.009. Epub 2012 Dec 27.

PMID:
23295214
9.

Two-dimensional femtosecond stimulated Raman spectroscopy: Observation of cascading Raman signals in acetonitrile.

Wilson KC, Lyons B, Mehlenbacher R, Sabatini R, McCamant DW.

J Chem Phys. 2009 Dec 7;131(21):214502. doi: 10.1063/1.3263909.

PMID:
19968346
10.

FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

Karabacak M, Cinar M.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb;86:590-9. doi: 10.1016/j.saa.2011.11.022. Epub 2011 Nov 18.

PMID:
22153741
11.

The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method.

Karabacak M, Kurt M, Cinar M, Ayyappan S, Sudha S, Sundaraganesan N.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun 15;92:365-76. doi: 10.1016/j.saa.2012.02.067. Epub 2012 Feb 25.

PMID:
22446786
12.

Resonance Raman and density functional study of the excited state structural dynamics of 3-amino-2-cyclohexen-1-one in water and acetonitrile solvents.

Sui XX, Li L, Zhao Y, Wang HG, Pei KM, Zheng X.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jan;85(1):165-72. doi: 10.1016/j.saa.2011.09.055. Epub 2011 Oct 5.

PMID:
22032972
13.

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
14.

Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole.

Balachandran V, Karunakaran V.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Apr;106:284-98. doi: 10.1016/j.saa.2012.12.070. Epub 2013 Jan 23.

PMID:
23416886
15.
16.

Experimental FTIR, FT-IR (gas phase), FT-Raman and NMR spectra, hyperpolarizability studies and DFT calculations of 3,5-dimethylpyrazole.

Sundaraganesan N, Kavitha E, Sebastian S, Cornard JP, Martel M.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Oct 15;74(3):788-97. doi: 10.1016/j.saa.2009.08.019. Epub 2009 Aug 13.

PMID:
19729338
18.

Fourier transform infrared and Raman spectra, vibrational assignment and density functional theory calculations of naphthazarin.

Tabrizi MZ, Tayyari SF, Tayyari F, Behforouz M.

Spectrochim Acta A Mol Biomol Spectrosc. 2004 Jan;60(1-2):111-20.

PMID:
14670467
20.

Vibrational spectral analysis and first hyperpolarizability studies of 1-bromonaphthalene based on ab initio and DFT methods.

Arivazhagan M, Rexalin DA.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Dec;83(1):553-60. doi: 10.1016/j.saa.2011.08.080. Epub 2011 Sep 9.

PMID:
21958519

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