Formation Enthalpies Derived from Pairwise Interactions: A Step toward More Transferable Reactive Potentials for Organic Compounds
Author:
Affiliation:
1. CEA, DAM, Le Ripault, F-37260 Monts, France
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct2006083
Reference46 articles.
1. Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO2
2. A simple empirical N-body potential for transition metals
3. Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
4. Modified embedded-atom potentials for cubic materials and impurities
5. Computer simulation of local order in condensed phases of silicon
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