哈工大计算化学课件之2012-计算化学-绪论.pptVIP

计算化学 Computational Chemistry 绪论 一 什么是计算化学 教学内容 绪论 第一章 理论概述 第二章 化学软件与网络资源 第三章 分子动力学 第四章 分子力学 第五章 量子化学计算方法 . Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. Its necessity arises from the well-known fact that apart from relatively recent results concerning the hydrogen molecular ion (see references therein for more details), the quantum n-body problem ca