Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations

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Authors: Jake Wilson, Noelia Faginas-Lago, Jelle Vekeman, Inmaculada G. Cuesta, José Sánchez-Marín, Alfredo Sánchez de Merás

Journal title: ChemPhysChem

Journal number: 19/6

Journal publisher: John Wiley & Sons Ltd.

Published year: 2018

Published pages: 774-783

DOI identifier: 10.1002/cphc.201701387

ISSN: 1439-4235