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Updated: Jun 15, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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原子 Brownian 动力学模拟酸酸化的化模拟

T Shen1, C F Wong, J A McCammon

  • 1Department of Physics, Howard Hughes Medical Institute, University of California San Diego, La Jolla, CA 92093-0365, USA. tshen@ucsd.edu

Journal of the American Chemical Society
|September 13, 2001
PubMed
概括

我们开发了一种新的模拟方法,用于动力学. 酸化显著改变的结构,影响其功能和我们如何解释NMR数据.

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