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Updated: Feb 15, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding

Dmitri G Fedorov1, Kazuo Kitaura2,3

  • 1Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST) , Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan.

The Journal of Physical Chemistry. A
|January 17, 2018
PubMed

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