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Results 1-2 of 2
Issue Date
Title
Author(s)
21-Jun-2018
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
21-Jun-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
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Discover
Author
2
Benali, Anouar
2
Heinonen, Olle
2
Luo, Ye
2
Shin, Hyeondeok
1
Crabb, Emily
1
Jokisaari, Andrea M.
1
Lopez-Bezanilla, Alejandro
1
Pahls, Dale
1
Ratcliff, Laura E.
Subject
2
Density functional theory
2
Diffusion Monte Carlo
2
DMC
2
Monte Carlo
2
QMCPACK
2
Variational Monte Carlo
1
Hafnium dioxide
1
Metallorganic frameworks
1
Zirconium dioxide
