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Updated: Jul 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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自相一致的化学压力分析:通过空间和能量的代分区来解决原子包装效应

Kyana M Sanders1, Jonathan S Van Buskirk1, Katerina P Hilleke1

  • 1Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.

Journal of chemical theory and computation
|June 21, 2023
PubMed
概括

自相一致的DFT-化学压力 (sc-DFT-CP) 方法解决了密度函数理论计算中的参数化问题. 这种方法通过分析原子包装和尺寸效应,准确地预测金属间化合物的结构现象.

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