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1MATHERIALS team-project, Inria Paris, 2 Rue Simone Iff, 75012 Paris, France.
这项研究引入了适应性多层分裂 (AMS) 与ab initio分子动力学来计算催化反应速率. 这种新的方法准确地捕捉了复杂的表面化学,由于热效应,揭示了比传统方法小100倍的速率常数.
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