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Items: 1 to 20 of 89

1.

Effects of TIPS-functionalization and perhalogenation on the electronic, optical, and transport properties of angular and compact dibenzochrysene.

Cardia R, Malloci G, Mattoni A, Cappellini G.

J Phys Chem A. 2014 Jul 17;118(28):5170-7. doi: 10.1021/jp502022t. Epub 2014 Jul 2.

PMID:
24946056
2.

Substituent effects on the electronic characteristics of pentacene derivatives for organic electronic devices: dioxolane-substituted pentacene derivatives with triisopropylsilylethynyl functional groups.

Griffith OL, Anthony JE, Jones AG, Shu Y, Lichtenberger DL.

J Am Chem Soc. 2012 Aug 29;134(34):14185-94. doi: 10.1021/ja3056672. Epub 2012 Aug 16.

PMID:
22867002
3.

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
4.

Aggregation of a dibenzo[b,def]chrysene based organic photovoltaic material in solution.

Simonov AN, Kemppinen P, Pozo-Gonzalo C, Boas JF, Bilic A, Scully AD, Attia A, Nafady A, Mashkina EA, Winzenberg KN, Watkins SE, Bond AM.

J Phys Chem B. 2014 Jun 19;118(24):6839-49. doi: 10.1021/jp501220v. Epub 2014 Jun 4.

PMID:
24842567
5.

Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory.

Demján T, Vörös M, Palummo M, Gali A.

J Chem Phys. 2014 Aug 14;141(6):064308. doi: 10.1063/1.4891930.

PMID:
25134572
6.

Vibrational and electronic absorption spectroscopy of dibenzo[b,def]chrysene and its ions.

Wang H, Szczepanski J, Hirata S, Vala M.

J Phys Chem A. 2005 Nov 3;109(43):9737-46.

PMID:
16833287
7.

Theoretical study on photophysical properties of ambipolar spirobifluorene derivatives as efficient blue-light-emitting materials.

Ran XQ, Feng JK, Ren AM, Li WC, Zou LY, Sun CC.

J Phys Chem A. 2009 Jul 9;113(27):7933-9. doi: 10.1021/jp903511r.

PMID:
19507831
8.

Halogenated 6,13-bis(triisopropylsilylethynyl)-5,7,12,14-tetraazapentacene: applications for ambipolar air-stable organic field-effect transistors.

Li CH, Huang CH, Kuo MY.

Phys Chem Chem Phys. 2011 Jun 21;13(23):11148-55. doi: 10.1039/c1cp20391f. Epub 2011 May 13.

PMID:
21566822
9.

Tuning electronic properties of functionalized polyhedral oligomeric silsesquioxanes: a DFT and TDDFT study.

Zhen CG, Becker U, Kieffer J.

J Phys Chem A. 2009 Sep 3;113(35):9707-14. doi: 10.1021/jp903796m.

PMID:
19670902
10.
11.

Electron affinities of 1,1-diaryl-2,3,4,5-tetraphenylsiloles: direct measurements and comparison with experimental and theoretical estimates.

Zhan X, Risko C, Amy F, Chan C, Zhao W, Barlow S, Kahn A, Brédas JL, Marder SR.

J Am Chem Soc. 2005 Jun 29;127(25):9021-9.

PMID:
15969579
12.

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
13.

Electronic properties of silole-based organic semiconductors.

Risko C, Kushto GP, Kafafi ZH, Brédas JL.

J Chem Phys. 2004 Nov 8;121(18):9031-8. Erratum in: J Chem Phys. 2005 Mar 1;122(9):099901. Kafati, ZH [corrected to Kafafi, ZH].

PMID:
15527368
14.

The modulation of electronic and optical properties of OXD-X through introduction of the electron-withdrawing groups: a DFT study.

Liu LL, Pan XM, Zheng W, Cui LL, Yang GC, Su ZM, Wang RS.

J Mol Graph Model. 2010 Jan;28(5):427-34. doi: 10.1016/j.jmgm.2009.10.002. Epub 2009 Oct 20.

PMID:
19910229
15.

Ab initio calculation of the electronic absorption of functionalized octahedral silsesquioxanes via time-dependent density functional theory with range-separated hybrid functionals.

Phillips H, Zheng S, Hyla A, Laine R, Goodson T 3rd, Geva E, Dunietz BD.

J Phys Chem A. 2012 Feb 2;116(4):1137-45. doi: 10.1021/jp208316t. Epub 2012 Jan 23.

PMID:
22191709
16.

Theoretical study on the electronic structure and optical properties of carbazole-π-dimesitylborane as bipolar fluorophores for nondoped blue OLEDs.

Zhang Y, Zhang LL, Wang RS, Pan XM.

J Mol Graph Model. 2012 Apr;34:46-56. doi: 10.1016/j.jmgm.2011.12.007. Epub 2012 Jan 2.

PMID:
22306415
17.

Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations.

Berardo E, Kaplan F, Bhaskaran-Nair K, Shelton WA, van Setten MJ, Kowalski K, Zwijnenburg MA.

J Chem Theory Comput. 2017 Aug 8;13(8):3814-3828. doi: 10.1021/acs.jctc.7b00538. Epub 2017 Jul 7.

18.

Theoretical Study on Charge Transport Properties of Intra- and Extra-Ring Substituted Pentacene Derivatives.

Fan JX, Chen XK, Zhang SF, Ren AM.

J Phys Chem A. 2016 Apr 21;120(15):2390-400. doi: 10.1021/acs.jpca.5b12641. Epub 2016 Apr 11.

PMID:
27027319
20.

Electronic structures and nonlinear optical properties of highly deformed halofullerenes C(3v) C60F18 and D(3d) C60Cl30.

Tang SW, Feng JD, Qiu YQ, Sun H, Wang FD, Chang YF, Wang RS.

J Comput Chem. 2010 Nov 15;31(14):2650-7. doi: 10.1002/jcc.21560.

PMID:
20740565

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