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Updated: Jun 23, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE

Haiyi Huang1,2,3, Jiawei Peng1, Yulin Zhang1

  • 1MOE Key Laboratory of Environmental Theoretical Chemistry and Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety, SCNU Environmental Research Institute, School of Environment, South China Normal University, Guangzhou 510006, China.

The Journal of Chemical Physics
|June 17, 2024
PubMed

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