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A Combined First Principles Study of the Structural, Magnetic, and Phonon Properties of Monolayer CrI3

Staros, Daniel; Hu, Guoxiang; Tiihonen, Juha; Nanguneri, Ravindra; Krogel, Jaron T.; Bennett, M. Chandler; Heinonen, Olle G.; Ganesh, Panchapakesan; Rubenstein, Brenda
Organizations: MDF Open
DOI: 10.18126/51af-op9h
Year: 2021

Dataset for Compton profile of VO2 across the metal-insulator transition: evidence of a non-Fermi liquid metal

Kylanpaa, Ilkka; Luo, Ye; Heinonen, Olle; Kent, Paul; Krogel, Jaron
DOI: 10.18126/M28K90
Year: 2019

Dataset for "Diffusion Monte Carlo Study of the O2 Adsorption on a Single Layer Graphene"

Shin, Hyeondeok; Luo, Ye; Benali, Anouar; Kwon, Yongkyung
Organizations: MDF Open
DOI: 10.18126/s1l5-jnfm
Year: 2019

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

Dataset for Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

Kylanpaa, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.
DOI: 10.18126/M2NS7Q
Year: 2017

Dataset for Electronic properties of doped and defective NiO -- a Quantum Monte Carlo study

Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan; Balachandran, Janakiraman; Krogel, Jaron T.; Kent, Paul R. C.; Benali, Anouar; Heinonen, Olle
Organizations: CPSFM
DOI: 10.18126/M2HW64
Year: 2017

Dataset for Nature of Interlayer Binding and Stacking of sp–sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study

Shin, Hyeondeok; Kim, Jeongnim; Lee, Hoonkyung; Heinonen, Olle; Benali, Anouar; Kwon, Yongkyung
Organizations: CPSFM
DOI: 10.18126/M2NK9D
Year: 2017