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Updated: Jan 21, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface

Tatsuhiko Ohto1, Mayank Dodia2, Jianhang Xu3

  • 1Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan.

The Journal of Physical Chemistry Letters
|August 9, 2019
PubMed

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