Theoretical Chemistry - Klüner

M.Sc. Wilke Dononelli
(PhD Student)

Current Research

Electronic structure calculations of oxidation reactions on nanoporous gold

  • Oxygen activation as well as partial and total oxidation of methanol on Au(321), Au(310) and Au(332)
  • DFT calculations using periodic boundary conditions as implemented in the plane augmented wave based Vienna ab initio simulation package (VASP)
  • CCSD(T) calculations of catalytic reactions on metal nanoparticles and in QM/QM embedded cluster calculations

See also Methanol oxidation on nanoporous gold

Curriculum Vitae

Master thesis (2014)

Ab initio calculations on the Adsorption of CO on Titanium Dioxide: Application of the Method of Local Increments

Bachelor thesis (2010)

Ab initio calculations on the Structure and Electronic Properties of bridged Platinum Sulphate complexes





Institut für Physik

Carl von Ossietzky Universität Oldenburg
Postfach 2503
26111 Oldenburg

Phone: +49-441-798-3572