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Chinmay S Pradhan1, Amber Jain1

  • 1Department of Chemistry, Indian Institute of Technology Bombay, Mumbai 400076, India. amberj@chem.iitb.ac.in.

概括

我们开发了一个活跃的空间表面跳跃算法,以准确模拟金属表面的分子动力学. 这种方法通过选择性地包括金属状态来克服计算挑战,捕捉了传统理论错过的量子效应.

相关概念视频

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