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Items: 1 to 20 of 141

1.

The effects of oxygenation on the optical properties of dimethyl-dithienothiophenes: comparison between experiments and first-principles calculations.

Raganato MF, Vitale V, Della Sala F, Anni M, Cingolani R, Gigli G, Favaretto L, Barbarella G, Weimer M, Görling A.

J Chem Phys. 2004 Aug 22;121(8):3784-91.

PMID:
15303947
2.

Optical properties of N-succinimidyl bithiophene and the effects of the binding to biomolecules: comparison between coupled-cluster and time-dependent density functional theory calculations and experiments.

Fabiano E, Della Sala F, Barbarella G, Lattante S, Anni M, Sotgiu G, Hättig C, Cingolani R, Gigli G.

J Phys Chem B. 2006 Sep 21;110(37):18651-60. Erratum in: J Phys Chem B. 2007 Jan 18;111(2):490.

PMID:
16970495
3.

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
4.

Theoretical studies of the structural, electronic, and optical properties of phosphafluorenes.

Yin J, Chen RF, Zhang SL, Ling QD, Huang W.

J Phys Chem A. 2010 Mar 18;114(10):3655-67. doi: 10.1021/jp911624v.

PMID:
20148545
5.

Asymmetry in platinum acetylide complexes: confinement of the triplet exciton to the lowest energy ligand.

Cooper TM, Krein DM, Burke AR, McLean DG, Rogers JE, Slagle JE.

J Phys Chem A. 2006 Dec 21;110(50):13370-8.

PMID:
17165861
6.

Luminescent charge-transfer platinum(II) metallacycle.

Hua F, Kinayyigit S, Rachford AA, Shikhova EA, Goeb S, Cable JR, Adams CJ, Kirschbaum K, Pinkerton AA, Castellano FN.

Inorg Chem. 2007 Oct 15;46(21):8771-83. Epub 2007 Sep 15.

PMID:
17867679
7.

The triplet state of cytosine and its derivatives: electron impact and quantum chemical study.

Abouaf R, Pommier J, Dunet H, Quan P, Nam PC, Nguyen MT.

J Chem Phys. 2004 Dec 15;121(23):11668-74.

PMID:
15634133
8.

Tailoring the photoluminescence properties of ionic iridium complexes.

Terki R, Simoneau LP, Rochefort A.

J Phys Chem A. 2009 Jan 22;113(3):534-41. doi: 10.1021/jp8086286.

PMID:
19117414
9.

Structures, electronic states, photoluminescence, and carrier transport properties of 1,1-disubstituted 2,3,4,5-tetraphenylsiloles.

Yu G, Yin S, Liu Y, Chen J, Xu X, Sun X, Ma D, Zhan X, Peng Q, Shuai Z, Tang B, Zhu D, Fang W, Luo Y.

J Am Chem Soc. 2005 May 4;127(17):6335-46.

PMID:
15853340
11.

Hole localization in [AlO4]0 defects in silica materials.

To J, Sokol AA, French SA, Kaltsoyannis N, Catlow CR.

J Chem Phys. 2005 Apr 8;122(14):144704.

PMID:
15847550
12.
13.

Theoretical study of singlet and triplet excitation energies in oligothiophenes.

Fabiano E, Sala FD, Cingolani R, Weimer M, Görling A.

J Phys Chem A. 2005 Apr 7;109(13):3078-85.

PMID:
16833632
14.

Photophysical properties of oligophenylene ethynylenes modified by donor and/or acceptor groups.

Yamaguchi Y, Shimoi Y, Ochi T, Wakamiya T, Matsubara Y, Yoshida Z.

J Phys Chem A. 2008 Jun 12;112(23):5074-84. doi: 10.1021/jp7113219. Epub 2008 May 21.

PMID:
18491882
16.

Equilibrium, photophysical, photochemical, and quantum chemical examination of anionic mercury(II) mono- and bisporphyrins.

Valicsek Z, Lendvay G, Horváth O.

J Phys Chem B. 2008 Nov 20;112(46):14509-24. doi: 10.1021/jp804039s. Epub 2008 Oct 28.

PMID:
18954102
17.

Absorption spectra of blue-light-emitting oligoquinolines from time-dependent density functional theory.

Tao J, Tretiak S, Zhu JX.

J Phys Chem B. 2008 Nov 6;112(44):13701-10. doi: 10.1021/jp804687j. Epub 2008 Oct 10.

PMID:
18844398
18.

Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation.

Chidthong R, Hannongbua S, Aquino AJ, Wolschann P, Lischka H.

J Comput Chem. 2007 Jul 30;28(10):1735-42.

PMID:
17340608
19.
20.

On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach.

Angeli C, Improta R, Santoro F.

J Chem Phys. 2009 May 7;130(17):174307. doi: 10.1063/1.3131263.

PMID:
19425776

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