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Items: 1 to 20 of 137

1.

Quantum chemical study in the direction to design efficient donor-bridge-acceptor triphenylamine sensitizers with improved electron injection.

Irfan A, Al-Sehemi AG.

J Mol Model. 2012 Nov;18(11):4893-900. doi: 10.1007/s00894-012-1488-y. Epub 2012 Jun 21.

PMID:
22718326
2.

Quantum chemical study of the donor-bridge-acceptor triphenylamine based sensitizers.

Irfan A, Jin R, Al-Sehemi AG, Asiri AM.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jun;110:60-6. doi: 10.1016/j.saa.2013.02.045. Epub 2013 Mar 6.

PMID:
23557773
3.

Donor-enhanced bridge effect on the electronic properties of triphenylamine based dyes: density functional theory investigations.

Irfan A, Al-Sehemi AG, Asiri AM.

J Mol Model. 2012 Aug;18(8):3609-15. doi: 10.1007/s00894-012-1372-9. Epub 2012 Feb 17.

PMID:
22350297
4.

Theoretical investigation of new thiazolothiazole-based D-π-A organic dyes for efficient dye-sensitized solar cell.

Fitri A, Benjelloun AT, Benzakour M, Mcharfi M, Hamidi M, Bouachrine M.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 24;124:646-54. doi: 10.1016/j.saa.2014.01.052. Epub 2014 Jan 23.

PMID:
24513712
5.

The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: density functional theory/time-dependent density functional theory study.

Jungsuttiwong S, Yakhanthip T, Surakhot Y, Khunchalee J, Sudyoadsuk T, Promarak V, Kungwan N, Namuangruk S.

J Comput Chem. 2012 Jun 30;33(17):1517-23. doi: 10.1002/jcc.22983. Epub 2012 Apr 16.

PMID:
22505327
6.

Zinc-porphyrin based dyes for dye-sensitized solar cells.

Karthikeyan S, Lee JY.

J Phys Chem A. 2013 Oct 24;117(42):10973-9. doi: 10.1021/jp408473k. Epub 2013 Oct 14.

PMID:
24090130
7.

An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study.

Al-Fahdan NS, Asiri AM, Irfan A, Basaif SA, El-Shishtawy RM.

J Mol Model. 2014 Dec;20(12):2517. doi: 10.1007/s00894-014-2517-9. Epub 2014 Nov 25.

PMID:
25420702
8.

Modeling of multifunctional donor-bridge-acceptor 4,6-di(thiophen-2-yl)pyrimidine derivatives: a first principles study.

Irfan A, Al-Sehemi AG, Al-Assiri MS.

J Mol Graph Model. 2013 Jul;44:168-76. doi: 10.1016/j.jmgm.2013.06.003. Epub 2013 Jun 19.

PMID:
23835610
9.

Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells.

Irfan A, Hina N, Al-Sehemi AG, Asiri AM.

J Mol Model. 2012 Sep;18(9):4199-207. doi: 10.1007/s00894-012-1421-4. Epub 2012 May 4.

PMID:
22552753
10.

Acene-modified triphenylamine dyes for dye-sensitized solar cells: a computational study.

Fan W, Tan D, Deng WQ.

Chemphyschem. 2012 Jun 4;13(8):2051-60. doi: 10.1002/cphc.201200064. Epub 2012 Mar 23.

PMID:
22447680
11.

Efficiency improvement of new Tetrathienoacene-based dyes by enhancing donor, acceptor and bridge units, a theoretical study.

Tavangar Z, Zareie N.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Oct 5;167:72-7. doi: 10.1016/j.saa.2016.05.022. Epub 2016 May 20.

PMID:
27258685
12.

Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells.

Zhang CR, Liu L, Zhe JW, Jin NZ, Yuan LH, Chen YH, Wei ZQ, Wu YZ, Liu ZJ, Chen HS.

J Mol Model. 2013 Apr;19(4):1553-63. doi: 10.1007/s00894-012-1723-6. Epub 2012 Dec 28.

PMID:
23271308
13.

Substituent effect on the π linkers in triphenylamine dyes for sensitized solar cells: a DFT/TDDFT study.

Xu J, Zhu L, Fang D, Chen B, Liu L, Wang L, Xu W.

Chemphyschem. 2012 Oct 8;13(14):3320-9. doi: 10.1002/cphc.201200273. Epub 2012 Jul 4.

PMID:
22763917
14.

Synthesis, characterization and density functional theory investigations of the electronic, photophysical and charge transfer properties of donor-bridge-acceptor triaminopyrazolo[1,5-a]pyrimidine dyes.

Al-Sehemi AG, Irfan A, Fouda AM.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jul;111:223-9. doi: 10.1016/j.saa.2013.04.010. Epub 2013 Apr 10.

PMID:
23648968
15.

Electronic structure study using density functional theory in organic dendrimers.

Gutiérrez-Pérez RM, Flores-Holguín N, Glossmann-Mitnik D, Rodriguez-Valdez LM.

J Mol Model. 2011 Aug;17(8):1963-72. doi: 10.1007/s00894-010-0894-2. Epub 2010 Dec 1.

PMID:
21120557
16.

Molecular Design of Porphyrins for Dye-Sensitized Solar Cells: A DFT/TDDFT Study.

Santhanamoorthi N, Lo CM, Jiang JC.

J Phys Chem Lett. 2013 Feb 7;4(3):524-30. doi: 10.1021/jz302101j. Epub 2013 Jan 25.

PMID:
26281749
17.

Intramolecular electronic communication in a dimethylaminoazobenzene-fullerene C60 dyad: an experimental and TD-DFT study.

Kumar KS, Patnaik A.

J Comput Chem. 2010 Apr 30;31(6):1182-94. doi: 10.1002/jcc.21404.

PMID:
19827143
18.

Theoretical study of carbazole-triphenylamine-based dyes for dye-sensitized solar cells.

Jia C, Wan Z, Zhang J, Li Z, Yao X, Shi Y.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb;86:387-91. doi: 10.1016/j.saa.2011.10.053. Epub 2011 Oct 29.

PMID:
22093522
19.

Constructing organic D-A-π-A-featured sensitizers with a quinoxaline unit for high-efficiency solar cells: the effect of an auxiliary acceptor on the absorption and the energy level alignment.

Pei K, Wu Y, Wu W, Zhang Q, Chen B, Tian H, Zhu W.

Chemistry. 2012 Jun 25;18(26):8190-200. doi: 10.1002/chem.201103542. Epub 2012 May 21.

PMID:
22615266
20.

First-principles study of Carbz-PAHTDDT dye sensitizer and two Carbz-derived dyes for dye sensitized solar cells.

Mohammadi N, Wang F.

J Mol Model. 2014 Mar;20(3):2177. doi: 10.1007/s00894-014-2177-9. Epub 2014 Mar 5.

PMID:
24595721
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