個人簡介
1983-1988年 山東師範大學物理系(學士),1990-1993年 中國科學技術大學近代化學系(碩士)。1993-1996年 中國科學院上海光學和精密機械研究所(博士).1996-1998年 瑞士蘇黎世大學有機化學研究所(博士後)。1998-2000年 中國科技大學生命科學學院從事QM/MM的軟體發展。2000-2002年 中國科學技術大學國家同步輻射實驗室(副教授)2002-2007年美國德克薩斯理工大學化學系,密西西比傑克蓀州立大學和蒙大拿州立大學化學系(博士後和訪問學者，研究助理教授). 2007- 中國科學技術大學國家同步輻射實驗室(研究員，博導)2008- 中國科學技術大學核科學技術學院(教授，博導)
研究興趣和方向
(1) 雜化的量子化學和分子力學結合研究金屬蛋白的機理.
(2) 原子和分子團簇的量子化學的理論研究.
(3) 光化學反應的量子化學理論預測和解釋.
(4) 材料表面的化學反應機理的理論研究.
(5) 小分子(含藥物)和蛋白質結合的DOCK和分子力場模擬.
主要承擔的科研項目和成果
過渡金屬攙雜矽團簇結構的電子結構理論研究,利用第一原理進行了大量計算模擬。研究了納米材料的微觀電子性質，發現過渡金屬摻雜半導體後的電子轉移方向依賴於過渡金屬的種類和最穩定納米材料結構的臨界尺寸。近些年，對TM@Sin(Gen)體系的計算模擬處理作為實驗和初始理論間富有成效的橋樑性研究，正迅速的向前發展。
文章評審經歷
J. Am. Chem. Soc.;
J. Phys Chem A;
J. Chem. Phys.;
J. Agricultural and Food Chem;
J. Mol. Struct.(Theochem);
Scripta Materialia,
Chem. Phys. 等國際雜誌特約評審人.
論文專著
1) Geometries, electronic and magnetic properties of hafnium clusters: A density funct ional calculation - Thin State Films - 2012 - 520(2012) 2178
2) Geometries, stabilities and vibrational properties of bimetallic Mo2-doped Gen (n=9 ~15) Clusters: A Density Functional Investigation, - J.Phys.Chem A, - 2008 - 112 (2 008) 3224.
3) The Geometries and Properties of the Charged YbSin (n=7-13) Clusters: A Relativis- tic Computational Investigation, - Chem Phys. - 2010 - 378( 2010)82-87.
4) A theoretical study on the divergence of growth patterns: The Zn-doped germanium cl usters, - Chem.Phys - 2007 - 342 (2007) 253.
5) A relativistic density functional investigation on the middle-sized rare-earth Yb i mpurity doped silicon clusters, - Chem Phys - 2010 - 372(2010)89-95.
6) The growth patterns and electronic properties of the cagelike Mo2 doped-Six (x=9-16 ) clusters, - J. Phys. Chem. A - 2007 - 111(2007)2148
7) A theoretical investigation on the tungsten-doped germanium clusters: WGen (n=1-17) - J. Phys. Chem A, - 2006 - 110(2006)12670
8) A Relativistic Computational Investigation：the Electronic Structures and Propertie s of TaSin+ (n=1-13,16) Clusters - J Phys. Chem. A, - 2006 - 110(2006) 7453
9) Geometries and magnetisms of the Zrn (n=2-8) clusters: The density functional inves tigations - J. Chem. Phys, - 2006 - 124(2006) 194301
10) A theoretical study on the growth patterns: The Ni-doped germanium clusters, - J. Phys. Chem. B. - 2006 - 110(2006)7820
11) Geometrical and Electronic Properties of the Neutral and Charged Rare Earth Yb-dop ed Sin (n=1-6) Clusters: A Relativistic Density Functional Investigation, - J. Phy s. Chem. A - 2006 - 110(2006)4071
12) A theoretical investigation on Ti(H2O)x+1,0 (x=1-5) clusters by density functional methods, - Chem.Phys - 2006 - 323(2006)249
13) A computational Investigation on Germanium and Copper-doped Germanium clusters by the density functional method, - J. Chem. Phys. - 2005 - 123(2005)244303
14) A Theoretical investigation on Cr(H2O)x (x=1-4) clusters and their cations by dens ity functional methods, - Theochem. - 2005 - 756(2005)55
15) Geometries, Stabilities and Electronic properties of different sized ZrSin cluster s: A density functional investigation, - J. Chem. Phys., - 2005 - 123(2005) 064306
16) The computational progress of the transition metal doped Sin clusters, - Comput. L ETT, - 2005 - 1(2005)230
17) Electronic and vibrational properties of diamondois hydrocarbons, - Phys Rev. B, - 2005 - 72(2005) 035447
18) Photoionization Study of L-Valine in the gas phase by VUV Synchrotron Radiation, - Euro J. of Mass Spectrometry - 2011 - 17(2011)101-112
19) Structural and Electronic Properties of TaSin (n=1~13) Clusters: A relativistic de nsity functional investigation, - J. Chem. Phys. - 2004 - 121(2004)12265
20) A theoretical investigation on fullerene-like phosphorus clusters. - Chem. Phys. L ett. - 2004 - 396(2004)27
21) The new stable Sin(n=26-36,60) cages: a semiempirical theoretical investigation. - Theochem. - 2003 - 625(2003)47.
22) A computational investigation on CunN0,+/-(n=1-4) clusters, their cations and anio ns - Chem. Phys. - 2003 - 294(2003)211
23) A computational investigation of the Ni-doped Six (x=1-8) clusters by a density fu nctional method - Theochem, - 2005 - 718(2005)165.
24) Geometries and stabilities of Re-doped Sin (n=1-12) clusters: A DFT investigation - J. Phys. Chem. A, - 2004 - 108(2004)5100.
25) A novel Set of Scoring Functions From Mechanical Stability Point-of-view for Prote in-protein Docking, - J.Compt-Aid.Mol.design, - 2004 - 18(2004)251
26) Ab initio computational investigation on geometries and electronic structures of G enCl and GenCl-(n≤6) clusters, - Chem. Phys. - 2004 - 305(2004)253
27) A theoretical investigation on electronic properties and stability of IrSix (x=1-6 ) clusters, - Chem. Phys., - 2003 - 286(2003)181
28) a density functional investigation of AgSin(N=1-6) clusters, - Theochem - 2003 - 6 35(2003)25
29) A computational study of SnGex (x=1-4) clusters - Theochem, - 2003 - 624(2003)257.
30) Geometries and Stabilities of the Carbon Clusters With the Rhodium impurity: A Com putational Investigation. - J. Phys. Chem A - 2008 - 112(2008) 4375-4381
31) Recent Progress in the computational study of silicon and germanium clusters with transition metal impurities, - J. Comput. Theor. Nanosci. - 2009 - 6(2009)257-269.32) Does The Incoming Oxygen Atom Influence the Geometries and the Electronic and Magn etic structures On Con Clusters? - J. Phys. Chem A. - 2009 - 113(2009)360-366.
33) 二乙基鋅的同步輻射真空紫外光電離光解離, - Acta Phys. -Chim. Sin - 2008 - 24(2008)1767
