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Updated: May 14, 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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通过自适应采样来提升ReaxFF反应力场优化

Shuang Li1, Siyuan Yang1, Sibing Chen1

  • 1Institute of Molecular Plus, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China.

Journal of chemical theory and computation
|April 30, 2025
PubMed
概括

开发精确的ReaxFF反应力场需要高质量的初步猜测. 我们的自适应采样方法有效地发现了这些猜测,从而实现了精确的纳米级化学反应建模.

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15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

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相关概念视频

Atomic Force Microscopy01:08

Atomic Force Microscopy

Atomic force microscopy (AFM) is a type of scanning probe microscopy that can analyze topographic details of various specimens like ceramics, glass, polymers, and biological samples. AFM offers over 1000 times more resolution than the optical imaging system. Images generated from AFM are three-dimensional surface profiles, offering an advantage over the flat, two-dimensional images from other imaging techniques.
The AFM Probe
The probe is regarded as the heart of any AFM setup and comprises the...
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