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Updated: Sep 9, 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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机器学习优化氧化物传输的原子间潜力:单度训练的惊人效率

Jonas Hänseroth1, Christian Dreßler1

  • 1Theoretical Solid State Physics, Institute of Physics, Technische Universität Ilmenau, 98693 Ilmenau, Germany.

The Journal of chemical physics
|August 28, 2025
PubMed
概括

氧化溶液的机器学习潜力显示出不同度的可转移性较差. 在中间度上进行微调可以提高准确度,并捕捉高度现象,如结合.

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Strong Acid and Base Solutions03:22

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A strong acid is a compound that dissociates completely in an aqueous solution and produces a concentration of hydronium ions equal to the initial concentration of acid. For example, 0.20 M hydrobromic acid will dissociate completely in water and produces 0.20 M of hydronium ions and 0.20 M of bromide ions.
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Water and other polar molecules are attracted to ions. The electrostatic attraction between an ion and a molecule with a dipole is called an ion-dipole attraction. These attractions play an important role in the dissolution of ionic compounds in water.
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