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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

A comparison model between density functional and wave function theories by means of the Löwdin partitioning

Marc Caballero1, Ibério de P R Moreira, Josep Maria Bofill

  • 1Institut de Química Teòrica i Computacional, Universitat de Barcelona, IQTCUB, C/ Martí i Franquès 1, E-08028 Barcelona, Spain.

The Journal of Chemical Physics
|May 10, 2013
PubMed

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