量子化学是应用量子力学的基本原理和方法研究化学问题的一门基础科学。研究范围包括稳定和不稳定分子的结构、性能及其结构与性能之间的关系；分子与分子之间的相互作用以及相互反应等问题。分子动力学，是指利用理论方法与计算技术，模拟或仿真分子运动的微观行为，可广泛应用于计算化学、计算生物学、材料科学等领域。本研究方向侧重于各类材料的形貌模拟、催化反应机理研究以及反应过程的动力学模拟。随着计算机技术的不断提高，量子化学方法应用的领域也越来越广泛，理论模型的研究能够在预测材料性质，确定反应机理以及辅助材料制备等方面起到十分重要的作用。未来，本实验室将以多孔材料的形貌、性质及其在催化等领域的作用为研究重点。
Quantum chemistry is a basic science in the application of the basic principles and methods of quantum mechanics. The structure and properties of stable and unstable molecules, the interactions and reaction mechanisms between molecules and molecule are studied. Molecular dynamics simulation, which refers to the use of theoretical methods and computational techniques, simulates the microscopic behavior of molecular motion, which is widely used in computational chemistry, computational biology, materials science and other fields. In our lab, we focus on the morphology simulation of various materials, the catalytic reaction mechanism and the dynamic simulation of the reaction process. With the development of computer technology, the application of quantum chemistry is more and more widely. In the future, we will focus on the morphology and properties of porous materials and their roles in catalysis and other fields.