Artículo

Molecular dynamics simulations based on reactive force-fields for surface chemical reactions

Shen, X.J.; Xiao, Y.; Dong, W.; Yan, X.H.; Busnengo, Heriberto FabioIcon
Fecha de publicación: 06/2012
Editorial: Elsevier
Revista: Computational and Theoretical Chemistry
ISSN: 2210-271X
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

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.
Palabras clave: Campos de fuerzas reactivos , Superficies , Dinámica Molecular
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/269722
URL: http://www.sciencedirect.com/science/article/pii/S2210271X12001582
DOI: http://dx.doi.org/10.1016/j.comptc.2012.03.012
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Articulos(IFIR)
Articulos de INST.DE FISICA DE ROSARIO (I)
Citación
Shen, X.J.; Xiao, Y.; Dong, W.; Yan, X.H.; Busnengo, Heriberto Fabio; Molecular dynamics simulations based on reactive force-fields for surface chemical reactions; Elsevier; Computational and Theoretical Chemistry; 990; 6-2012; 152-158
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