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Updated: Jun 7, 2025

Spatial Separation of Molecular Conformers and Clusters
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完全偏振的多配置自相一致的场/波动电荷的方法

Chiara Sepali1, Linda Goletto1, Piero Lafiosca1

  • 1Scuola Normale Superiore, Piazza dei Cavalieri 7, Pisa I-56126, Italy.

Journal of chemical theory and computation
|November 12, 2024
PubMed
概括

一个新的多尺度模型结合了量子力学和经典力场,以准确模拟溶液中的分子行为. 这种方法捕捉了动态溶解效应和分子相互作用,改善了光谱信号预测.

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