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.
|Title of host publication||Understanding Organometallic Reaction Mechanisms and Catalysis|
|Subtitle of host publication||Computational and Experimental Tools|
|Number of pages||54|
|Publication status||Published - 24 Nov 2014|
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