:使.

Venkat Kapil1, Dávid Péter Kovács2, Gábor Csányi2

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. vk380@cam.ac.uk.

Faraday discussions
|October 6, 2023
PubMed
概括

这项研究引入了一种机器学习框架,以加速振动光谱预测. 该方法准确地模拟了水和冰的量子效应,有助于发现新材料.

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