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.
Schwenk
Christian F
CF
Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Rode
Bernd M
BM