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Updated: Aug 24, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Andrew M Teale1, Trygve Helgaker2, Andreas Savin3

  • 1School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK. andrew.teale@nottingham.ac.uk.

Physical Chemistry Chemical Physics : PCCP
|October 21, 2022
PubMed

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