主要研究介绍： 1. 博士期间开展非线性光学材料（特别是双光子吸收材料）的分子设计理论研究以及金属配合物和有机化合物的发光机理和结构性质等方面的理论研究。 2．博士后期间主要是运用电子结构理论对不同类型分子体系（金属化合物，自由基，双自由基等）的化学反应机理和激发态性质进行研究。 在国内外学术刊物上发表SCI收录论文近50篇。其中包括 J. Am. Chem. Soc, Angew. Chem. Int. Ed., Chem. Eur. J., Org. Lett., J. Phys. Chem. A，Polymer等，文章总引用次数已超过200次。 目前的主要研究方向： 1．光催化制氢反应的理论研究 2．有机太阳能电池的分子设计研究 代表性文章：
Xin Zhou, David A. Hrovat, Weston Thatcher Borden, “Calculations of the Effects of Substituentes on Bond Localization in Annelated Cyclopentadienyl Radicals”, J. Am. Chem. Soc., 2007, 129, 10785. Christopher R. Waidmann, Xin Zhou, Erin A. Tsai, Werner Kaminsky, David A. Hrovat, Weston Thatcher Borden, James M. Mayer, “Slow Hydrogen Transfer Reactions of Oxo– and Hydroxo–Vanadium Compounds: the Importance of Intrinsic Barriers”, J. Am. Chem. Soc., 2009, 131, 4729 Xin Zhou, David A. Hrovat, Weston Thatcher Borden, “Very-Low-Lying Electronic States Result from n®p Excitations in Open-Shell Annulenes, Annelated with a-Dicarbonyl Groups”, Organic Letters, 2008, 10, 893. 4. Xin Zhou, David A. Hrovat, Weston Thatcher Borden, “Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4”, J. Phys. Chem. A, 2010, 114, 1304.
Xin Zhou, Ai-Min Ren, Ji-Kang Feng, “An Insight into a Novel Class of Self-assembled Porphyrins: Geometric Structure, Electronic Structure, One- and Two-Photon Absorption Properties” Chemistry – A European Journal, 2004, 10, 5623. |
