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 View on Datacite

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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