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Updated: May 7, 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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赫西安QM9:在隐含溶剂中的分子赫西安的量子化学数据库

Nicholas J Williams1,2, Lara Kabalan3, Ljiljana Stojanovic3

  • 1IBM Research, Hursley, SO21 2JN, UK. nw7g140@gmail.com.

Scientific data
|January 3, 2025
PubMed
概括

机器学习原子间潜力 (MLIP) 通过包括分子赫西安数据来改进. 这种Hessian QM9数据库提高了各种溶剂环境中的有机分子的MLIP精度.

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Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
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