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Items: 1 to 20 of 155

1.

An analytical approach for computing Franck-Condon integrals of harmonic oscillators with arbitrary dimensions.

Chang JL, Huang CH, Chen SC, Yin TH, Chen YT.

J Comput Chem. 2013 Apr 5;34(9):757-65. doi: 10.1002/jcc.23194. Epub 2012 Dec 5.

PMID:
23213002
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3.

Insights into the Photoelectron Spectroscopy of Chlorofluoroethenes Studied by Density-Functional and Coupled-Cluster Theories.

Huang CH, Chou SY, Jang SB, Lin YC, Li CE, Chen CC, Chang JL.

J Phys Chem A. 2016 Mar 3;120(8):1175-83. doi: 10.1021/acs.jpca.5b11158. Epub 2016 Feb 19.

PMID:
26884146
4.

Ab initio based potential energy surfaces and Franck-Condon analysis of ionization thresholds of cyclic-C3H and linear-C3H.

Wang Y, Braams BJ, Bowman JM.

J Phys Chem A. 2007 May 17;111(19):4056-61. Epub 2007 Jan 25.

PMID:
17253675
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7.

Franck-Condon simulation of the photoelectron spectrum of AsF2 and the photodetachment spectrum of AsF2(-) using ab initio calculations: ionization energy and electron affinity of AsF2.

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

Phys Chem Chem Phys. 2010 Aug 21;12(31):9075-87. doi: 10.1039/c003688a. Epub 2010 Jun 8.

PMID:
20532314
9.
10.

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
11.

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
12.

An efficient approach for the calculation of Franck-Condon integrals of large molecules.

Dierksen M, Grimme S.

J Chem Phys. 2005 Jun 22;122(24):244101.

PMID:
16035740
13.
15.
16.

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
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18.

Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.

Buczek A, Kupka T, Broda MA, Żyła A.

J Mol Model. 2016 Jan;22(1):42. doi: 10.1007/s00894-015-2902-z. Epub 2016 Jan 22.

20.

[Photoelectron Spectra of CCl2-: Ab Initio Calculation and Franck-Condon Analysis].

Wu J.

Guang Pu Xue Yu Guang Pu Fen Xi. 2015 Dec;35(12):3287-90. Chinese.

PMID:
26964195
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