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近30年来化学学科的重要成就之一,就是计算机在化学中的应用.伴随着数学、统计学、逻辑学和图形学等的应用,产生了新的边缘学科——计算机化学.它是根据化学中处理某类问题的原理和已知的规律,应用适当的数学和计算机科学方法,以计算机为工具,通过储存、总结、分析、模拟化学实验及其结果,利用数值计算、自动控制、人工智能等方法来解决、处理化学问题.换句话说,凡是用计算机研究和解决的化学问题,都可归属于计算机化学的研究范畴.由于计算机的应用,为化学学科的发展、实验测试技术以及数据处理等开辟了一个崭新的领域.
One of the major achievements of chemistry in the past 30 years is the application of computer in chemistry.With the application of mathematics, statistics, logic and graphics, it has created a new edge discipline - computer chemistry.It is based on chemistry In dealing with a certain type of problem principle and the known law, the application of appropriate mathematical and computer science methods, using computer as a tool, through the storage, summary, analysis, simulation of chemical experiments and their results, the use of numerical control, automatic control, artificial intelligence Etc. In other words, all the chemical problems that are studied and solved by computer can be attributed to the research field of computer chemistry.Because of the application of computer, the development of chemistry, experimental testing technology and data processing Open up a new field.