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Updated: Feb 20, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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表面跳跃的灵活框架:从机器学习的混合方案到可基准的非adiabatic动力学

Jakub Martinka1,2, Mikołaj Martyka3, Biman Medhi4

  • 1J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, Prague 8 18223, Czech Republic.

Journal of chemical theory and computation
|February 18, 2026
PubMed
概括

这项研究引入了一个灵活的框架,用于使用表面跳跃的非adiabatic分子动力学. MLatom包加速了用于光化学和光物理过程的机器学习模型开发.

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