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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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化学反应过渡态的计算方法
Keywords: 过渡态,量子化学,分子力学
Abstract:
化学反应过渡态结构对化学反应机理的研究有重要作用,但实验上无法直接得到。近年来发展了一些量子化学和分子力学方法,可以从理论上计算出过渡态结构,本文对这些计算方法进行了详细介绍。
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