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Updated: Sep 9, 2025

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用人工"无脑"分子进行化学空间探索

Thomas Gasevic1, Marcel Müller1, Jonathan Schöps1

  • 1Mulliken Center for Theoretical Chemistry, University of Bonn, 53115 Bonn, Germany.

Journal of chemical information and modeling
|September 2, 2025
PubMed
概括

我们开发了MindlessGen来创建MB2061基准组的多种分子. 这一集合挑战了计算化学方法,揭示了反应能量的密度函数近似趋势.

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