北京理工大學(xué)

理論化學(xué)基礎(chǔ)理論及應(yīng)用，包括量子化學(xué)多體理論，高分子固化和標(biāo)度理論，含時(shí)多體理論及應(yīng)用，重要離子—分子反應(yīng)微觀機(jī)理，染料敏化太陽能電池的理論設(shè)計(jì)，大氣氣溶膠表面動(dòng)力學(xué)模擬，生物大分子的結(jié)構(gòu)與功能關(guān)系及催化機(jī)理的理論研究等領(lǐng)域。

科研項(xiàng)目：

主持或作為主要完成人，已承擔(dān)了20多項(xiàng)省部級(jí)以上科研項(xiàng)目，包括主持973“十二五”重大導(dǎo)向項(xiàng)目第一課題，國家自然科學(xué)基金重點(diǎn)項(xiàng)目、面上項(xiàng)目、教育部優(yōu)秀青年教師跟蹤基金、霍英東青年教師基金等。

主要學(xué)術(shù)及社會(huì)兼職：

吉林省專家協(xié)會(huì)會(huì)員，中國化學(xué)會(huì)理事，《分子科學(xué)學(xué)報(bào)》和《高等學(xué)校化學(xué)學(xué)報(bào)》編委。

榮譽(yù)稱號(hào)：

（1）長江學(xué)者特聘教授

（2）三次省部級(jí)科技進(jìn)步一等獎(jiǎng)

已發(fā)表SCI論文300多篇。近期代表性論文：

[1] Feng, S.; Li Q. S.*; Yang, L. N.; Sun, Z. Z.; Niehaus, A. T.; Li, Z. S.* Insights into aggregation effects on optical property and electronic coupling of organic dyes in dye sensitized solar cells. J Power Source 2015, 273, 282-289.

[2]Sun, P. P.; Li, Q. S.*; Yang, L. N.; Sun, Z. Z.; Li, Z. S.* Theoretical investigation on structural and electronic properties of organic dye C258 on TiO2(101) surface in dye-sensitized solar cells. Phys Chem Chem Phys 2014, 16, 21827—21837.

[3]Yang, L. N.; Sun, Z. Z.; Li, Q. S.; Chen, S. L.*; Li, Z. S.*; Niehaus A. T. Unsymmetrical squaraine dye containing dithieno [3,2-b:2 ',3 '-d] pyrrole as a pi-spacer: A potential photosensitizer for dye-sensitized solar cells. J Power Source 2014, 268, 137-145.

[4]Yang, L. N.; Sun, Z. Z.; Chen, S. L.*; Li, Z. S.* Iodinated Al-III-based phthalocyanines are promising sensitizers for dye-sensitized solar cells; A theoretical comparison between Zn-II, Mg-II, and Al-III-based phthalocyanine sensitizers. ChemPhysChem 2014, 15, 458-466.

[5]Sun, Z. Z.; Zheng, K. M.; Li, Q. S.;* Li, Z. S.* Rational design of Co-based redox mediators for dye-sensitized solar cells by density functional theory. Rsc Adv 2014, 4, 31544.

[6]Luo, J. H.; Li, Q. S.;* Yang, L. N.; Sun, Z. Z.; Li, Z. S.* Theoretical design of porphyrazine derivatives as promising sensitizers for dye-sensitized solar cells. Rsc Adv 2014, 4, 20200.

[7]Liu, Q.; Li, Q. S.;* Lu, G. Q.; Luo, J. H.; Yang, L. N.; Chen, S. L.; Li, Z. S.* Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells. Theor Chem Acc 2014, 133,1437.
　　
[8]Wang, X. L.; Wu, M.; Ding, J.; Li, Z. S.*; Sun, K. N.* Periodic density functional theory study on the interaction mode and mechanism of typical additives with TiO2 substrates for dye-sensitized solar cell applications J. Power Source 2014, 246, 10-18.

[9]Yang, L. N.; Sun, Z. Z.; Chen, S. L.*; Li, Z. S.* The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells. Dyes Pigments 2013, 99, 29-35.

[10]Luo, J. H.; Zhang, Y. H.; Li, Z. S.* Adsorption of Water on an MgSO4(100) Surface: A First-Principles Investigation. Chemphyschem 2013, 14, 1969-1976.

[11]Chen, S. L.; Yang, L. N.; Li, Z. S.* How to design more efficient organic dyes for dye-sensitized solar cells? Adding more sp(2)-hybridized nitrogen in the triphenylamine donor. J. Power Source 2013, 223, 86-93.