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Updated: Jul 9, 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

Basis set convergence studies of Hartree-Fock calculations of molecular properties within the resolution of the

Alexander Artemyev1, Anton Bibikov, Valentin Zayets

  • 1Algodign LLC, Bolshaya Sadovaya 8, Moscow 103001, Russia.

The Journal of Chemical Physics
|July 30, 2005
PubMed

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