Solvated.

Patrizia Mazzeo1, Lorenzo Cupellini1, Benedetta Mennucci1

  • 1Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, 56124 Pisa, Italy.

概括

我们开发了一种多尺度机器学习分子动力学 (ML/MM) 方法来模拟溶液中分子的红外光谱. 这种方法准确地预测了振动光谱和溶剂效应,为光谱学提供了高效的计算工具.

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