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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Quasiclassical trajectory study of the F + CH4 reaction dynamics on a dual-level interpolated potential energy

J F Castillo1, F J Aoiz, L Bañares

  • 1Departamento de Química Física, Facultad de Química, Universidad Complutense, 28040 Madrid, Spain. jfc@legendre.quim.ucm.es

The Journal of Physical Chemistry. A
|July 13, 2006
PubMed

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