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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21036
|2 doi
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|a pubmed24n0603.xml
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|a eng
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|a Roy, Lindsay E
|e verfasserin
|4 aut
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|a Dispersion in the Mott insulator UO2
|b A comparison of photoemission spectroscopy and screened hybrid density functional theory
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|c 2008
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 04.09.2008
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|a Date Revised 04.08.2008
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a (c) 2008 Wiley Periodicals, Inc.
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|a We present a comparison between the screened hybrid density functional theory of Heyd, Scuseria, and Enzerhof (HSE06) and high-resolution photoemission (PES) measurement on a single crystal of UO(2). Angle-resolved photoemission data show a slight dispersion in the f-orbital derived bands in good agreement with the HSE band structure. The effect of spin-orbit coupling on the HSE band gap has also been calculated and found to be negligible
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|a Journal Article
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|a Durakiewicz, Tomasz
|e verfasserin
|4 aut
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|a Martin, Richard L
|e verfasserin
|4 aut
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|a Peralta, Juan E
|e verfasserin
|4 aut
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| 700 |
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|a Scuseria, Gustavo E
|e verfasserin
|4 aut
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| 700 |
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|a Olson, Cliff G
|e verfasserin
|4 aut
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|a Joyce, John J
|e verfasserin
|4 aut
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|a Guziewicz, Ela
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 13 vom: 28. Okt., Seite 2288-94
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:29
|g year:2008
|g number:13
|g day:28
|g month:10
|g pages:2288-94
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|u http://dx.doi.org/10.1002/jcc.21036
|3 Volltext
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