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Dataset for "Quantum Monte Carlo calculations of catalytic energy barriers in a metallorganic framework with transition-metal functionalized nodes"
Benali, Anouar; Luo, Ye; Shin, Hyeondeok; Pahls, Dale; Heinonen, Olle
DMC
VMC
Metallorganic frameworks
metals and alloys
Monte Carlo
QMCPACK
Variational Monte Carlo
simulation
Quantum Monte Carlo
Diffusion Monte Carlo
Density functional theory
Organizations
CPSFM
Year
2018
Source Name
pub_38_benali_quantum
Contacts
Olle Heinonen (heinonen@anl.gov)
DOI
10.18126/M2J06G
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Dataset for "Quantum Monte Carlo calculations of catalytic energy barriers in a metallorganic framework with transition-metal functionalized nodes" Anouar Benali, Ye Luo, Hyeondeok Shin, Dale Pahls, and Olle Heinonen