Title of article
Molecular dynamics simulations based on reactive force-fields for surface chemical reactions
Author/Authors
Shen، نويسنده , , X.J. and Xiao، نويسنده , , Y. and Dong، نويسنده , , W. and Yan، نويسنده , , X.H. and Busnengo، نويسنده , , H.F.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2012
Pages
7
From page
152
To page
158
Abstract
We present here a short review on our recent works focusing on the development of reactive force fields to describe chemical reactions on transition metal surfaces. Some technical details concerning the parameterization are discussed in details in order to give some information not presented in our previous publications while it should be useful for those who want to develop reactive force fields in practice.
Keywords
PALLADIUM , Hydrogen , Dissociative adsorption , Reactive force fields , Surface reaction dynamics
Journal title
Computational and Theoretical Chemistry
Serial Year
2012
Journal title
Computational and Theoretical Chemistry
Record number
2285656
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