Dataset for "Diffusion Monte Carlo Study of the O2 Adsorption on a Single Layer Graphene"

Shin, Hyeondeok; Luo, Ye; Benali, Anouar; Kwon, Yongkyung

diffusion DMC QMC VMC graphene O2 Monte Carlo CPSFM simulation Variational Monte Carlo thermodynamics QMCPack Diffusion Monte Carlo

Organizations

MDF Open

Year

2019

Source Name

shin_diffusion_monte_graphene

License

CC-BY 4.0

DOI

10.18126/s1l5-jnfm View on Datacite

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Dataset for "Diffusion Monte Carlo Study of the O2 Adsorption on a Single Layer Graphene", Hyeondeok Shin, Ye Luo, Anouar Benali, Yongkyung Kwon This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials.