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Electron Irradiation of Graphene in Air at Atmospheric Pressure: a Method for Hydrogenating Graphene for Hydrogen Storage Applications
Data management plan for the grant, "Electron Irradiation of Graphene in Air at Atmospheric Pressure: a Method for Hydrogenating Graphene for Hydrogen Storage Applications."
Date:
2023-08-01/2026-07-31
Creator:
Pérez, José M.
Object Type:
Text
System:
The UNT Digital Library
Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings
Article describes how continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all atomistic simulations. However, some challenges with the implementation of these models in plane-wave simulation packages still persists, and to address these challenges, the authors present the implementation of a double-cell formalism, in which the simulation cell used for the continuum environment is uncoupled from the one used for the electronic-structure simulation of the quantum-mechanical system.
Date:
August 1, 2023
Creator:
Medrano, G.; Bainglass, E. & Andreussi, O.
Object Type:
Article
System:
The UNT Digital Library