Radical Reactivity: Overview
Molecular Models
Reaction Mechanisms
Temperature Dependence on Reaction Rate
Chain Reactions
Chemical Reactions
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Updated: Jun 17, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Fredric M Menger1, Rafik Karaman
1Department of Chemistry, Emory University, 1515 Dickey Drive, Atlanta, GA 30322, USA. menger@emory.edu
This study introduces a chemical reactivity model featuring "catastrophes," or sudden bond changes, analogous to a stapler
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