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Updated: Jun 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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多功能随机模型用于预测fcc金属纳米结构演变的KMC模拟,具有现实的动力学

Yong Han1,2, James W Evans1,2

  • 1Ames National Laboratory, U.S. Department of Energy, Ames, Iowa 50011, USA.

The Journal of chemical physics
|August 16, 2024
PubMed
概括

随机格子气体模型模拟金属纳米结构的演变. 一种新的形式主义改善了现实的表面扩散建模的障碍预测,提高了纳米结构重塑的准确性.

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Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

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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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