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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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机器学习加速的DFT对催化过程的合规采样

Thantip Roongcharoen1, Giorgio Conter1,2, Luca Sementa3

  • 1CNR-ICCOM, Consiglio Nazionale delle Ricerche, via Giuseppe Moruzzi 1, Pisa 56124, Italy.

Journal of chemical theory and computation
|August 30, 2024
PubMed
概括

本研究介绍了催化过程的符合性采样 (CSCP),一种新的计算方法. CSCP加速了催化反应的精确模拟,改善了用于生产等过程的材料发现.

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相关概念视频

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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