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Items: 1 to 20 of 1092

1.

Density functional calculations of the vibronic structure of electronic absorption spectra.

Dierksen M, Grimme S.

J Chem Phys. 2004 Feb 22;120(8):3544-54.

PMID:
15268516
3.
4.

Duschinsky mixing between four non-totally symmetric normal coordinates in the S(1)-S(0) vibronic structure of (E)-phenylvinylacetylene: a quantitative analysis.

Müller CW, Newby JJ, Liu CP, Rodrigo CP, Zwier TS.

Phys Chem Chem Phys. 2010 Mar 14;12(10):2331-43. doi: 10.1039/b919912h. Epub 2010 Jan 20.

PMID:
20449346
5.

Theory of excited state decays and optical spectra: application to polyatomic molecules.

Niu Y, Peng Q, Deng C, Gao X, Shuai Z.

J Phys Chem A. 2010 Aug 5;114(30):7817-31. doi: 10.1021/jp101568f.

PMID:
20666533
6.
7.

Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations.

Neugebauer J, Jan Baerends E, Nooijen M.

J Phys Chem A. 2005 Feb 17;109(6):1168-79.

PMID:
16833427
8.

Vibronic coupling in indole: I. Theoretical description of the 1La-1Lb interaction and the electronic spectrum.

Brand C, Küpper J, Pratt DW, Meerts WL, Krügler D, Tatchen J, Schmitt M.

Phys Chem Chem Phys. 2010 May 21;12(19):4968-79. doi: 10.1039/c001776k.

PMID:
20411191
9.

A theoretical, spectroscopic, and photophysical study of 2,7-carbazolenevinylene-based conjugated derivatives.

Belletête M, Morin JF, Leclerc M, Durocher G.

J Phys Chem A. 2005 Aug 11;109(31):6953-9.

PMID:
16834054
10.
11.
12.

Anharmonic Franck-Condon simulation of the absorption and fluorescence spectra for the low-lying S1 and S2 excited states of pyridine.

Wang H, Zhu C, Yu JG, Lin SH.

J Phys Chem A. 2009 Dec 31;113(52):14407-14. doi: 10.1021/jp903585c.

PMID:
19572679
13.
14.

Revealing excited state interactions by quantum-chemical modeling of vibronic activities: the R2PI spectrum of adenine.

Conti I, Di Donato E, Negri F, Orlandi G.

J Phys Chem A. 2009 Dec 31;113(52):15265-75. doi: 10.1021/jp905795n.

PMID:
19754093
16.

CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene.

Murakami A, Kobayashi T, Goldberg A, Nakamura S.

J Chem Phys. 2004 Jan 15;120(3):1245-52.

PMID:
15268250
17.
18.

Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.

Petrenko T, Kossmann S, Neese F.

J Chem Phys. 2011 Feb 7;134(5):054116. doi: 10.1063/1.3533441.

PMID:
21303101
19.

Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity.

Mok DK, Lee EP, Chau FT, Dyke JM.

J Chem Phys. 2004 Jan 15;120(3):1292-305.

PMID:
15268255
20.
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