Modelling of graphene functionalization

Martin Pykal, Petr Jurečka, František Karlický, Michal Otyepka
2016 Physical Chemistry, Chemical Physics - PCCP  
This perspective describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics.
doi:10.1039/c5cp03599f pmid:26323438 fatcat:2fxu4rtalzgp3jwn5uhnnaytku