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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 39(20), p. 25518-25530, 2018

DOI: 10.1039/c8cp03652g

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Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

Journal article published in 2018 by J. Vekeman ORCID, I. G. Cuesta, N. Faginas-Lago ORCID, J. Wilson ORCID, J. Sánchez-Marín, A. Sánchez de Merás ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Different force fields for the graphene–CH4 system are proposed including pseudo-atom and full atomistic models.