title: The influence of the Jahn-Teller effect and of heteroligands on the reactivity of Cu2+.
abstract: Experimentally hardly accessible Jahn-Teller inversions and the influence of heteroligands on the reactivity of Cu2+ are characterized by ab initio QM/MM MD simulations of Cu2+ ion and its amino complexes in water.
authors.affiliation: Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
authors.forename: Christian F
authors.initials: CF
authors.lastname: Schwenk
authors.forename: Bernd M
authors.initials: BM
authors.lastname: Rode