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Updated: Sep 19, 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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用于评估素-π相互作用的大规模数据生成的QM方法的比较

Marc U Engelhardt1, Markus O Zimmermann1,2, Finn Mier1

  • 1Laboratory for Molecular Design & Pharmaceutical Biophysics, Institute of Pharmaceutical Sciences, Department of Pharmacy and Biochemistry, Eberhard Karls Universität Tübingen, 72076 Tübingen, Germany.

Journal of chemical theory and computation
|June 9, 2025
PubMed
概括

量子力学方法准确地对药物设计的素-π 相互作用进行基准测试. 带有TZVPP基础集的MP2为计算化学提供了精度和速度的高效平衡.

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