Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters

Mikhail V. Polynski, Valentine P. Ananikov

Research output

4 Citations (Scopus)


In this chapter, we provide brief description of selected theoretical methods that take into account dispersion interactions with a view of modeling graphene and graphene/metal systems. Coupled cluster, quadratic configuration interaction, Møller-Plesset perturbation theory, and density functional methods are briefly compared. The models available for estimation of the accuracy of theoretical methods and benchmarking databases are considered. Representative graphene systems containing metals and metal clusters are discussed to emphesize possible application of computational methods in modeling of chemical transformations in these complex systems.

Original languageEnglish
Title of host publicationUnderstanding Organometallic Reaction Mechanisms and Catalysis
Subtitle of host publicationComputational and Experimental Tools
Number of pages54
ISBN (Electronic)9783527678211
ISBN (Print)9783527335626
Publication statusPublished - 24 Nov 2014
Externally publishedYes

Scopus subject areas

  • Chemistry(all)

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