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，大氣氣溶膠表面動力學(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。

科研項目：

主持或作為主要完成人，已承擔(dān)了20多項省部級以上科研項目，包括主持973“十二五”重大導(dǎo)向項目第一課題，國家自然科學(xué)基金重點項目、面上項目、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)及社會兼職：

吉林省專家協(xié)會會員，中國化學(xué)會理事，《分子科學(xué)學(xué)報》和《高等學(xué)�；瘜W(xué)學(xué)報》編委。

榮譽(yù)稱號：

（1）長江學(xué)者特聘教授

（2）三次省部級科技進(jìn)步一等獎

已發(fā)表SCI論文300多篇。近期代表性論文：

[1] 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.

[2] 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.

[3] 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 Sources 2013, 223, 86-93.

[4] Zhang, H.; Yang, L.; Liu, J. Y.; Li, Z. S. Theoretical Study on the Reaction CX3 + SiH(CH3)3 (X = H, F). J. Comput. Chem. 2012, 33, 203-210.

[5] Zhang, H.; Liu, Y.; Liu, J. Y.; Li, Z. S. Theoretical study and rate constants calculation for the reactions X+CF3CH2OCF3 (X = F, Cl, Br). J. Comput. Chem. 2012, 33, 685-690.

[6] Yu, J. J.; Zhang, Y. H.; Li, Z. S. Intermolecular Vibration Coupling between Libration of Water and nu(2)-SOH for Clusters HSO4-(H2O)n. J. Phys. Chem. B 2012, 116, 12597-12604.

[7] Nan, G. J.; Li, Z. S. Influence of lattice dynamics on charge transport in the dianthra 2,3-b:2 ',3 '-f -thieno 3,2-b thiophene organic crystals from a theoretical study. Phys. Chem. Chem. Phys. 2012, 14, 9451-9459.

[8] Nan, G. J.; Li, Z. S. Phase dependence of hole mobilities in dibenzo-tetrathiafulvalene crystal: A first-principles study. Organic Electronics 2012, 13, 1229-1236.

[9] Liu, W. W.; Wang, X. L.; Chen, S. L.; Zhang, Y. H.; Li, Z. S. Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH4)2SO4. Theor. Chem. Acc. 2012, 131.

[10] Chen, S. L.; Li, Z. S.; Fang, W. H. Theoretical investigation of astacin proteolysis. J. Inorg. Biochem. 2012, 111, 70-79.