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Updated: Jul 7, 2025

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基于水中的强酸解离的碎片模型:静电嵌入将对碎片化方案的依赖性降到最低

Vikrant Tripathy1, Krishnan Raghavachari1

  • 1Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA.

The Journal of chemical physics
|December 21, 2023
PubMed
概括

静电嵌入分子中的分子 (EE-MIM) 提高了大型化学系统的碎片化精度. 这种方法减少了在模拟酸解离反应中的错误和碎片化方案依赖性.

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