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Updated: Jul 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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催化剂:反应网络的快速和灵活建模

Torkel E Loman1,2, Yingbo Ma3, Vasily Ilin4

  • 1Sainsbury Laboratory, University of Cambridge, Cambridge, United Kingdom.

PLoS computational biology
|October 18, 2023
PubMed
概括

Catalyst.jl是一个新的Julia库,用于模拟化学反应网络 (CRN),比现有的工具快100倍. 它提供了一个灵活的,高性能平台,用于在Julia中建模,分析和代码生成.

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