Modelling of graphene functionalization
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F16%3A33161497" target="_blank" >RIV/61989592:15310/16:33161497 - isvavai.cz</a>
Result on the web
<a href="http://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp03599f" target="_blank" >http://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp03599f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c5cp03599f" target="_blank" >10.1039/c5cp03599f</a>
Alternative languages
Result language
angličtina
Original language name
Modelling of graphene functionalization
Original language description
Graphene has attracted great interest because of its remarkable properties and numerous potential applications. A comprehensive understanding of its structural and dynamic properties and those of its derivatives will be required to enable the design and optimization of sophisticated new nanodevices. While it is challenging to perform experimental studies on nanoscale systems at the atomistic level, this is the 'native' scale of computational chemistry. Consequently, computational methods are increasingly being used to complement experimental research in many areas of chemistry and nanotechnology. However, it is difficult for non-experts to get to grips with the plethora of computational tools that are available and their areas of application. This perspective briefly describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics. The benefits and drawbacks of the individual methods are discussed, and we provide numerous examples showing how computational methods have provided new insights into the physical and chemical features of complex systems including graphene and graphene derivatives. We believe that this overview will help non-expert readers to understand this field and its great potential.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LO1305" target="_blank" >LO1305: Development of the center of advanced technologies and materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
18
Issue of the periodical within the volume
9
Country of publishing house
GB - UNITED KINGDOM
Number of pages
22
Pages from-to
6351-6372
UT code for WoS article
000371139400001
EID of the result in the Scopus database
2-s2.0-84959146411