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Updated: Sep 17, 2025

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探索碳化合物建模的无点电荷潜力的承诺和局限性

Raymond Weldon1, Feng Wang2

  • 1Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, AR, 72701, USA.

Scientific reports
|July 2, 2025
PubMed
概括

通过为碳化合物开发精确的力场,这项研究表明,没有静电电荷的模型可以有效地表示非极性分子. 使用特定的分散模型进行MP2参考计算,可与液态碳化合物的实验数据达成最佳一致.

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