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Cover Image, Volume 35, Issue 24
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23710
Subject(s) - cover (algebra) , semiclassical physics , graphene , image (mathematics) , citation , computer science , density functional theory , information retrieval , chemistry , theoretical computer science , nanotechnology , computational chemistry , algorithm , physics , artificial intelligence , library science , materials science , quantum , quantum mechanics , engineering , mechanical engineering
On page 1789 (DOI: 10.1002/jcc.23686 ), Marco Lorenz, Bartolomeo Civalleri, Lorenzo Maschio, Mauro Sgroi, and Daniele Pullini computationally investigate the adsorption of water on graphene via density functional theory (DFT) combined with empirical corrections. This allows for progress beyond the quality of classical or semiclassical simulations, while still keeping the computational costs under control. To model the water adsorption, 1 and 10 water molecules per cell are used, as well as a full coverage of the graphene surface. Additionally, the same method is applied to hexagonal boron nitride supported graphene.