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Computational and Theoretical Chemistry

Volumn 963, Issue 2-3, 2011, Pages 337-343

Effects of the self-interaction error in Kohn-Sham calculations: A DFT + U case study on penta-aqua uranyl(VI)

(3) Ramakrishnan, Raghunathan a Matveev, Alexei V a Rösch, Notker a

a TECHNICAL UNIVERSITY OF MUNICH (Germany)

Author keywords

Actinides; Hubbard term; Second order Jahn Teller; Self interaction; Uranyl

Indexed keywords

EID: 81555221965 PISSN: 2210271X EISSN: None Source Type: Journal
DOI: 10.1016/j.comptc.2010.10.043 Document Type: Article

Times cited : (12)

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