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Updated: Oct 17, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Efficient quantum dynamics simulations of complex molecular systems: A unified treatment of dynamic and static

Maxim F Gelin1, Amalia Velardo2, Raffaele Borrelli2

  • 1School of Sciences, Hangzhou Dianzi University, Hangzhou 310018, China.

The Journal of Chemical Physics
|October 9, 2021
PubMed

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