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Acetylene cyclotrimerization catalyzed by PdCl2 and CuCl2 in the gas phase: A theoretical study

Autor: Zhe-Peng Deng, Yong-Cheng Wang, Yu Sun, Pan-Pan Ma, Guang-Ming Liu, Yang Sheng, Jian-Wu Zhe, Neng-Zhi Jin, Hu Da, Gui-Ping Niu

Publikováno v: Computational and Theoretical Chemistry. 1104:18-23

With high activity of π electron system, acetylene can produce cyclic trimerization (Cyclotrimerization) under certain conditions to generate benzene. The reaction mechanism for acetylene cyclotrimerization catalyzed by PdCl2 together with CuCl2 has

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1b30708fe69e38175f6d5a23fe4d7798
https://doi.org/10.1016/j.comptc.2017.01.027

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The role of terminal groups in electronic structures and related properties: The case of push–pull porphyrin dye sensitizers for solar cells

Autor: Neng-Zhi Jin, Cai-Rong Zhang, Zi-Jiang Liu, Hai-Min Zhang, Jian-Wu Zhe, Yu-Lin Shen, Ji-Jun Gong, Yu-Hong Chen, Li-Heng Han

Publikováno v: Computational and Theoretical Chemistry. 1039:62-70

In the design of novel dye sensitizers with good performance in dye sensitized solar cells, it is significantly important to understand how to tune the electronic structures and related properties of dye sensitizers by their terminal groups. Based up

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a47e573dac10866790429cfe4d871c19
https://doi.org/10.1016/j.comptc.2014.04.035

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Tuning the electronic structures and related properties of Ruthenium-based dye sensitizers by ligands: A theoretical study and design

Autor: Hongshan Chen, Xuan Wang, Neng-Zhi Jin, Yu-Hong Chen, Jian-Wu Zhe, Li-Heng Han, Zi-Jiang Liu, You-Zhi Wu, Daobin Wang, Cai-Rong Zhang

Publikováno v: Computational and Theoretical Chemistry. 1017:99-108

The geometries, electronic structures, and absorption properties of three heteroleptic ruthenium complexes for dye-sensitized solar cells (DSCs), including Ru(L)(L 1 )(NCS) 2 [L = 4,4′-dicarboxylic acid-2,2′-bipyridine, Ru-T1: L 1 = (E)-2-(4′-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::abbac66eccd1b08f0da90f2e42a785e0
https://doi.org/10.1016/j.comptc.2013.05.013

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The electronic structure engineering of organic dye sensitizers for solar cells: The case of JK derivatives

Autor: Jin-Gang Ma, Yu-Lin Shen, Jian-Wu Zhe, Cai-Rong Zhang, Zi-Jiang Liu, Yu-Hong Chen, Neng-Zhi Jin, You-Zhi Wu, Hongshan Chen

Publikováno v: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 150

The design and development of novel dye sensitizers are effective method to improve the performance of dye-sensitized solar cells (DSSCs) because dye sensitizers have significant influence on photo-to-current conversion efficiency. In the procedure o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::045871844a1123b91a6564bb830e2cc1
https://pubmed.ncbi.nlm.nih.gov/26116996

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Understanding the electronic structures and absorption properties of porphyrin sensitizers YD2 and YD2-o-C8 for dye-sensitized solar cells

Autor: Jian-Wu Zhe, Cai-Rong Zhang, Neng-Zhi Jin, Zi-Jiang Liu, Ji-Jun Gong, Yu-Hong Chen, Yu-Lin Shen, Li-Heng Han, Wei Wang

Publikováno v: International Journal of Molecular Sciences
International Journal of Molecular Sciences, Vol 14, Iss 10, Pp 20171-20188 (2013)
International Journal of Molecular Sciences; Volume 14; Issue 10; Pages: 20171-20188

The electronic structures and excitation properties of dye sensitizers determine the photon-to-current conversion efficiency of dye sensitized solar cells (DSSCs). In order to understand the different performance of porphyrin dye sensitizers YD2 and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51d53b1181b5ade0c2f7aed00912a080
https://pubmed.ncbi.nlm.nih.gov/24152435

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The Role of the Conjugate Bridge in Electronic Structures and Related Properties of Tetrahydroquinoline for Dye Sensitized Solar Cells

Autor: Mei-Lin Zhang, Neng-Zhi Jin, Zi-Jiang Liu, Jian-Wu Zhe, Hongshan Chen, Li Liu, You-Zhi Wu, Cai-Rong Zhang, Lihua Yuan, Yao Ma

Publikováno v: International Journal of Molecular Sciences; Volume 14; Issue 3; Pages: 5461-5481
International Journal of Molecular Sciences
International Journal of Molecular Sciences, Vol 14, Iss 3, Pp 5461-5481 (2013)

To understand the role of the conjugate bridge in modifying the properties of organic dye sensitizers in solar cells, the computations of the geometries and electronic structures for 10 kinds of tetrahydroquinoline dyes were performed using density f

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c575c35cbe28401e1c0b9216f7d2796

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Electronic Structures and Optical Properties of Phenyl C71 Butyric Acid Methyl Esters

Autor: Neng-Zhi Jin, Zi-Jiang Liu, Li-Heng Han, Jian-Wu Zhe, Lihua Yuan, Cai-Rong Zhang, Yu-Lin Shen, You-Zhi Wu

Publikováno v: Journal of Nanomaterials, Vol 2013 (2013)

Phenyl C71butyric acid methyl ester (PC71BM) has been adopted as electron acceptor materials in bulk heterojunction solar cells with relatively higher power conversion efficiency. The understanding of the mechanism and performance for the devices bas

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e1cc9c5b51ecf743156cb1c1814208a
https://doaj.org/article/8721e0c86adb432dbfe3c5dbf9e0846b

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