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Modified reactive empirical bond-order potential for heterogeneous bonding environments

✍ Scribed by Hur, Jaewoong; Stuart, Steven J.

Book ID: 120266655
Publisher: American Institute of Physics
Year: 2012
Tongue: English
Weight: 584 KB
Volume: 137
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.4738879

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## Abstract Bond‐order potentials provide a powerful class of models for simulating chemically reactive systems with classical potentials. In these models, the covalent bonding interactions adapt to the environment, allowing bond strength to change in response to local chemical changes. However, th