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Updated: Jun 14, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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显式结合反应组合蒙特卡洛方法

Pablo M Blanco1,2,3, Peter Košovan1

  • 1Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Hlavova 8, 128 40 Prague 2, Czech Republic.

The Journal of chemical physics
|September 3, 2024
PubMed
概括

我们开发了一种新的模拟方法,即显式结合反应组合蒙特卡洛 (eb-RxMC),用于模拟大分子中的可逆反应. 这种方法在模拟中准确预测化学反应和分子结构.

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