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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
Organizations: CPSFM
DOI: 10.18126/M2J06G
Year: 2018

Dataset for Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte Carlo

Shin, Hyeondeok; Benali, Anouar; Luo, Ye; Crabb, Emily; Lopez-Bezanilla, Alejandro; Ratcliff, Laura E.; Jokisaari, Andrea M.; Heinonen, Olle
Organizations: CPSFM
DOI: 10.18126/M2D635
Year: 2018