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利用Lammps ReaxFF研究反应动力学一例 - 分子模拟 (Molecular Modeling) - 计算 ...
ReaxFF反应力场适用于各类化学反应体系的模拟,在成本-精度的天梯上介于经典动力学(> 数万原子)和半经验AIMD(< 数千原子 ...
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