Influence of Electron Correlation Effects on the Solvation of Cu2

Hybrid QM/MM MD simulations including electron correlation effects at MP2 level were performed to obtain an accurate picture of the solvation structure and the Jahn−Teller effect of the Cu2+ ion.

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Bibliographische Detailangaben
Veröffentlicht in:	Journal of the American Chemical Society 2004-10, Vol.126 (40), p.12786-12787
Hauptverfasser:	Schwenk, Christian F, Rode, Bernd M
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Effects of atomic and molecular interactions on electronic structure Electronic structure of atoms, molecules and their ions: theory Environmental and solvent effects Exact sciences and technology Physics
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	Hybrid QM/MM MD simulations including electron correlation effects at MP2 level were performed to obtain an accurate picture of the solvation structure and the Jahn−Teller effect of the Cu2+ ion.
ISSN:	0002-7863 1520-5126
DOI:	10.1021/ja046784o