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Updated: Jul 11, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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聚合在分子中的方法与大分子显式相关的方法

Yuqi Wang1, Yang Guo2, Frank Neese3

  • 1School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of MOE, New Cornerstone Science Laboratory, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210023, P. R. China.

Journal of chemical theory and computation
|November 3, 2023
PubMed
概括

新的计算方法将明确相关的F12技术与分子中的集群 (CIM) 框架相结合,用于高效的大分子计算. 这种方法准确地模拟了分子稳定性和结合能,并减少了基数组错误.

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