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Marcus A. Neumann et al.
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Bartolomeo Civalleri et al.
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Riccarda Caputo et al.
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Herve Lesnard et al.
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Kevin E. Riley et al.
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Robert W. Williams et al.
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G Witte et al.
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Y Zhao et al.
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Tuning of metal work functions with self-assembled monolayers
B de Boer et al.
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The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
X Xu et al.
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Van der Waals density functional for general geometries -: art. no. 246401
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S Lukas et al.
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