New insights into the Jahn-Teller effect through ab initio quantum-mechanical/molecular-mechanical molecular dynamics simulations of CuII in water.

Abstract

The CuII hydration shell structure has been studied by means of classical molecular dynamics (MD) simulations including three-body corrections and hybrid quantum-mechanical/molecular-mechanical (QM/MM) molecular dynamics (MD) simulations at the Hartree-Fock level. The copper(II) ion is found to be six-fold coordinated and [Cu(H2O)6]2+ exhibits a distorted… (More)

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