计算化学在化学化工中的应用(下)

计算化学在最近十年中是发展最快的化学研究领域之一,通过对具体的分子系统进行理论分析和计算,能比较准确地回答有关稳定性、反应机理等基本化学问题。如今计算化学已被广泛用于材料、催化和生物化学等研究领域。主要就计算化学的背景、计算化学常用的方法及其在化学化工中的应用等几个方面作一简单介绍。

Application of Computational Chemistry in Chemical Industry(Ⅱ)

Computational chemistry is one of the fastest growing areas of chemical research in the last decade.Through theoretical analysis and calculations to a specific molecular system,one can accurately answer the basic chemical problems,for example,the stability and the reaction mechanism,etc.Today,computational chemistry has been widely used in materials,catalysis and biochemistry research.In this paper,the background of computational chemistry,the commonly used methods in computational chemistry and its applica...