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)

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

Bachelor thesis (2010)

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

 

 

 

Kontakt

Institut für Chemie

Carl von Ossietzky Universität Oldenburg
Postfach 2503
26111 Oldenburg

Office: W03 0-050 (» Adresse und Lageplan) Phone: +49 441 798 3783