Article ID Journal Published Year Pages File Type
5394663 Computational and Theoretical Chemistry 2012 7 Pages PDF
Abstract
► A short review on reactive force fields for surface reactions is given. ► Some useful technical aspects of parameterization are discussed in details. ► The usefulness and validity of reactive force fields is demonstrated with H2/Pd(111).
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Molecular dynamics simulations based on reactive force-fields for surface chemical reactions
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