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dc.contributor.author
Shen, X.J.
dc.contributor.author
Xiao, Y.
dc.contributor.author
Dong, W.
dc.contributor.author
Yan, X.H.
dc.contributor.author
Busnengo, Heriberto Fabio
dc.date.available
2025-08-25T11:30:54Z
dc.date.issued
2012-06
dc.identifier.citation
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
dc.identifier.issn
2210-271X
dc.identifier.uri
http://hdl.handle.net/11336/269722
dc.description.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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Campos de fuerzas reactivos
dc.subject
Superficies
dc.subject
Dinámica Molecular
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Molecular dynamics simulations based on reactive force-fields for surface chemical reactions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2025-08-22T15:20:08Z
dc.journal.volume
990
dc.journal.pagination
152-158
dc.journal.pais
Países Bajos
dc.description.fil
Fil: Shen, X.J.. Nanjing University of Aeronautics and Astronautics; China
dc.description.fil
Fil: Xiao, Y.. Nanjing University of Aeronautics and Astronautics; China
dc.description.fil
Fil: Dong, W.. No especifíca;
dc.description.fil
Fil: Yan, X.H.. Nanjing University of Aeronautics and Astronautics; China
dc.description.fil
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
dc.journal.title
Computational and Theoretical Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X12001582
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.comptc.2012.03.012
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