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Results: 1 to 20 of 203

1.

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
[PubMed - indexed for MEDLINE]
2.

Vibronic coupling in indole: II. Investigation of the 1La-1Lb interaction using rotationally resolved electronic spectroscopy.

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

Phys Chem Chem Phys. 2010 May 21;12(19):4980-8. doi: 10.1039/c001778g.

PMID:
20405070
[PubMed - indexed for MEDLINE]
3.

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
[PubMed]
4.

Ultrafast radiationless transition pathways through conical intersections in photo-excited 9H-adenine.

Hassan WM, Chung WC, Shimakura N, Koseki S, Kono H, Fujimura Y.

Phys Chem Chem Phys. 2010;12(20):5317-28. doi: 10.1039/b926102h.

PMID:
20358092
[PubMed - indexed for MEDLINE]
5.

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
[PubMed - indexed for MEDLINE]
6.

A theoretical study of the chiroptical properties of molecules with isotopically engendered chirality.

Dierksen M, Grimme S.

J Chem Phys. 2006 May 7;124(17):174301.

PMID:
16689565
[PubMed]
7.

Electronically excited states of water clusters of 7-azaindole: structures, relative energies, and electronic nature of the excited states.

Svartsov YN, Schmitt M.

J Chem Phys. 2008 Jun 7;128(21):214310. doi: 10.1063/1.2928636.

PMID:
18537425
[PubMed]
8.

A genetic algorithm based determination of the ground and excited (1Lb) state structure and the orientation of the transition dipole moment of benzimidazole.

Schmitt M, Krügler D, Böhm M, Ratzer C, Bednarska V, Kalkman I, Meerts WL.

Phys Chem Chem Phys. 2006 Jan 14;8(2):228-35. Epub 2005 Nov 8.

PMID:
16482265
[PubMed - indexed for MEDLINE]
9.

High-resolution and dispersed fluorescence examination of vibronic bands of tryptamine: spectroscopic signatures for L(a)/L(b) mixing near a conical intersection.

Böhm M, Tatchen J, Krügler D, Kleinermanns K, Nix MG, LeGreve TA, Zwier TS, Schmitt M.

J Phys Chem A. 2009 Mar 19;113(11):2456-66. doi: 10.1021/jp810502v.

PMID:
19231889
[PubMed]
10.

Electronically excited states of tryptamine and its microhydrated complex.

Schmitt M, Brause R, Marian CM, Salzmann S, Meerts WL.

J Chem Phys. 2006 Sep 28;125(12):124309.

PMID:
17014176
[PubMed - indexed for MEDLINE]
11.

Density functional theory study of vibronic structure of the first absorption Qx band in free-base porphin.

Minaev B, Wang YH, Wang CK, Luo Y, Agren H.

Spectrochim Acta A Mol Biomol Spectrosc. 2006 Oct;65(2):308-23. Epub 2006 Aug 17.

PMID:
16920011
[PubMed - indexed for MEDLINE]
12.

Ab initio calculations on the X (1)A(') and A (1)A(") states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPO.

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

J Chem Phys. 2007 Dec 7;127(21):214305.

PMID:
18067355
[PubMed - indexed for MEDLINE]
13.

Rotationally resolved electronic spectroscopy of 5-methoxyindole.

Brand C, Oeltermann O, Pratt D, Weinkauf R, Meerts WL, van der Zande W, Kleinermanns K, Schmitt M.

J Chem Phys. 2010 Jul 14;133(2):024303. doi: 10.1063/1.3459128.

PMID:
20632751
[PubMed - indexed for MEDLINE]
14.
15.

Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical.

Barone V, Bloino J, Biczysko M.

Phys Chem Chem Phys. 2010 Feb 7;12(5):1092-101. doi: 10.1039/b915246f. Epub 2009 Dec 4.

PMID:
20094674
[PubMed - indexed for MEDLINE]
16.

How and why do transition dipole moment orientations depend on conformer structure?

Brand C, Meerts WL, Schmitt M.

J Phys Chem A. 2011 Sep 1;115(34):9612-9. doi: 10.1021/jp200492s. Epub 2011 Apr 18.

PMID:
21500787
[PubMed - indexed for MEDLINE]
17.

Vibronically resolved electronic circular dichroism spectra of (R)-(+)-3-methylcyclopentanone: a theoretical study.

Lin N, Santoro F, Zhao X, Rizzo A, Barone V.

J Phys Chem A. 2008 Dec 4;112(48):12401-11. doi: 10.1021/jp8064695.

PMID:
18998661
[PubMed - indexed for MEDLINE]
18.

High-level ab initio calculations on HGeCl and the equilibrium geometry of the A1A'' state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl.

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

J Comput Chem. 2010 Feb;31(3):476-91. doi: 10.1002/jcc.21331.

PMID:
19499544
[PubMed - indexed for MEDLINE]
19.

Theoretical investigation of the molecular, electronic structures and vibrational spectra of a series of first transition metal phthalocyanines.

Liu Z, Zhang X, Zhang Y, Jiang J.

Spectrochim Acta A Mol Biomol Spectrosc. 2007 Aug;67(5):1232-46. Epub 2006 Oct 13.

PMID:
17116418
[PubMed - indexed for MEDLINE]
20.

Ab initio study of the excited singlet states of all-trans alpha,omega-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation.

Mizukami W, Kurashige Y, Ehara M, Yanai T, Itoh T.

J Chem Phys. 2009 Nov 7;131(17):174313. doi: 10.1063/1.3261729.

PMID:
19895018
[PubMed - indexed for MEDLINE]

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