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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

Linking atomistic and mesoscale simulations of water-soluble polymers

Massimo G Noro1, Prem K C Paul, Patrick B Warren

  • 1Unilever Research and Development Port Sunlight, Bebington, Wirral CH63 3JW, UK.

Journal of the American Chemical Society
|June 12, 2003
PubMed

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