Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn-Sham calculations

Theoretical Chemistry Accounts

Volumn 130, Issue 2-3, 2011, Pages 361-369

  Ramakrishnan, Raghunathan ^a   Matveev, Alexei V ^a   Krüger, Sven ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

Density functional theory; DFT + U; Self interaction; Uranyl monohydroxide

Indexed keywords

EID: 81555195199     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-0999-4     Document Type: Article

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