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Sara E. Mason et al.
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JG Catalano et al.
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YH Shin et al.
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First-principles calculation of the structure and magnetic phases of hematite
G Rollmann et al.
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In situ grazing-incidence extended X-ray absorption fine structure study of Pb(II) chemisorption on hematite (0001) and (1-102) surfaces
JR Bargar et al.
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Ab initio morphology and surface thermodynamics of α-Al2O3 -: art. no. 115409
A Marmier et al.
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I Grinberg et al.
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B Eck et al.
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