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Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters. / Polynski, Mikhail V.; Ananikov, Valentine P.

Understanding Organometallic Reaction Mechanisms and Catalysis: Computational and Experimental Tools. Vol. 9783527335626 Wiley-Blackwell, 2014. p. 321-374.

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Harvard

Polynski, MV & Ananikov, VP 2014, Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters. in Understanding Organometallic Reaction Mechanisms and Catalysis: Computational and Experimental Tools. vol. 9783527335626, Wiley-Blackwell, pp. 321-374. https://doi.org/10.1002/9783527678211.ch11

APA

Polynski, M. V., & Ananikov, V. P. (2014). Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters. In Understanding Organometallic Reaction Mechanisms and Catalysis: Computational and Experimental Tools (Vol. 9783527335626, pp. 321-374). Wiley-Blackwell. https://doi.org/10.1002/9783527678211.ch11

Vancouver

Polynski MV, Ananikov VP. Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters. In Understanding Organometallic Reaction Mechanisms and Catalysis: Computational and Experimental Tools. Vol. 9783527335626. Wiley-Blackwell. 2014. p. 321-374 https://doi.org/10.1002/9783527678211.ch11

Author

Polynski, Mikhail V. ; Ananikov, Valentine P. / Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters. Understanding Organometallic Reaction Mechanisms and Catalysis: Computational and Experimental Tools. Vol. 9783527335626 Wiley-Blackwell, 2014. pp. 321-374

BibTeX

@inbook{875629a950944f009cc1078e09940294,
title = "Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters",
abstract = "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, M{\o}ller-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.",
keywords = "Benchmarks, DFT, Dispersion interaction, Graphene, Noncovalent interactions, Transition metals",
author = "Polynski, {Mikhail V.} and Ananikov, {Valentine P.}",
year = "2014",
month = nov,
day = "24",
doi = "10.1002/9783527678211.ch11",
language = "English",
isbn = "9783527335626",
volume = "9783527335626",
pages = "321--374",
booktitle = "Understanding Organometallic Reaction Mechanisms and Catalysis",
publisher = "Wiley-Blackwell",
address = "United States",

}

RIS

TY - CHAP

T1 - Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters

AU - Polynski, Mikhail V.

AU - Ananikov, Valentine P.

PY - 2014/11/24

Y1 - 2014/11/24

N2 - 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.

AB - 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.

KW - Benchmarks

KW - DFT

KW - Dispersion interaction

KW - Graphene

KW - Noncovalent interactions

KW - Transition metals

UR - http://www.scopus.com/inward/record.url?scp=84926406285&partnerID=8YFLogxK

U2 - 10.1002/9783527678211.ch11

DO - 10.1002/9783527678211.ch11

M3 - Chapter

AN - SCOPUS:84926406285

SN - 9783527335626

VL - 9783527335626

SP - 321

EP - 374

BT - Understanding Organometallic Reaction Mechanisms and Catalysis

PB - Wiley-Blackwell

ER -

ID: 51256709