Data (atom coordinates) corresponding to our DFT optimization of structures of water ions near graphene in implicit water as published in our recent work.
This dataset has been generated in the access provided by ICMAB-CSIC Soft Matter Theory Research Unit - ICMAB-CSIC in Barcelona within the framework of the NFFA-Europe Pilot Transnational Access Activity, proposal ID309 (European Union's Horizon Europe research and innovation program under grant agreement No 101007417).
Please cite our publication describing this dataset as follows:
Luna Boulbet-Friedelmeyer, Gilles Pécastaings, Christine Labrugère-Sarroste, Jordi Faraudo, Alain Pénicaud, and Carlos Drummond "Graphene in Water is Hardly Ever Neutral", Adv. Sci. 2024, 2403760.