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Dokumenttyp:
Journal Article 
Autor(en):
Kremleva, A.; Kruger, S.; Rosch, N. 
Titel:
Quantum chemical modeling of uranyl adsorption on mineral surfaces 
Abstract:
We overview quantum mechanical simulations that model the adsorption of actinide ions at solvated mineral surfaces. Pertinent examples illustrate the status of this emerging field of computational chemistry. In particular, we describe our own studies on uranyl adsorption on kaolinite. Already the few available results, from applications of density functional methods to cluster models or periodic slab models, show that such calculations are a useful complement to experimental investigations. Deta...    »
 
Kongresstitel:
ISI Document Delivery No.: 678ZO Times Cited: 5 Cited Reference Count: 64 Kremleva, A. Krueger, S. Roesch, N. 12th International Conference on Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere Sep 20-25, 2009 Kennewick, WA Kremleva, Alena/K-7309-2012 5 Oldenbourg verlag Munich Si 
Zeitschriftentitel:
Radiochimica Acta 
Jahr:
2010 
Band / Volume:
98 
Heft / Issue:
9-11 
Seitenangaben Beitrag:
635-646