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Updated: May 30, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Broadening of the derivative discontinuity in density functional theory

F Evers1, P Schmitteckert

  • 1Institute of Nanotechnology, Karlsruhe Institute of Technology, D-76021 Karlsruhe, Germany.

Physical Chemistry Chemical Physics : PCCP
|July 29, 2011
PubMed

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