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Updated: Jun 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

Inaccuracy of density functional theory calculations for dihydrogen binding energetics onto Ca cation centers

Janghwan Cha1, Seokho Lim, Cheol Ho Choi

  • 1Department of Applied Physics, Dankook University, Yongin-si 448-701, Korea.

Physical Review Letters
|April 7, 2010
PubMed

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