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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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水酸化物輸送のための機械学習の原子間ポテンシャルの最適化:単一濃度トレーニングの驚くべき効率

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
まとめ

カリウム酸化水素溶液の機械学習の可能性は,濃度間で弱い移転性を示しています. 水素結合のような高濃度現象を捉えるのに役立ちます.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid08:54

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