If you use this dataset please add this citation to your publication:
Benali, Anouar; Luo, Ye; Shin, Hyeondeok; Pahls, Dale; Heinonen, Olle, "Dataset for "Quantum Monte Carlo calculations of catalytic energy barriers in a metallorganic framework with transition-metal functionalized nodes"," 2018, http://dx.doi.org/doi:10.18126/M2J06G
Title: Dataset for "Quantum Monte Carlo calculations of catalytic energy barriers in a metallorganic framework with transition-metal functionalized nodes"
Authors: Benali, Anouar
Luo, Ye
Shin, Hyeondeok
Pahls, Dale
Heinonen, Olle
Keywords: QMCPACK
Monte Carlo
Diffusion Monte Carlo
DMC
Variational Monte Carlo
VMC
Quantum Monte Carlo
Density functional theory
Metallorganic frameworks
Issue Date: 21-Jun-2018
Publisher: Materials Data Facility
URI: http://dx.doi.org/doi:10.18126/M2J06G
Appears in Collections:MDF Open



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