IFIR 05409
INSTITUTO DE FISICA DE ROSARIO
Unidad Ejecutora - UE
artículos
Título:
Molecular dynamics simulations based on reactive force-fields for surface chemical reactions.
Autor/es:
X. SHEN; Y. XIAO; W. DONG; X. YAN; H.F. BUSNENGO
Revista:
Computational and Theoretical Chemistry
Editorial:
Elsevier
Referencias:
Año: 2012 vol. 990 p. 152 - 158
ISSN:
2210-271X
Resumen:
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.
