Sökning: "DFTB"
Hittade 4 avhandlingar innehållade ordet DFTB.
1. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides
Sammanfattning : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. LÄS MER
2. Modelling of Molecular-Scale Nanoelectromechanical Systems
Sammanfattning : Nanoelectromechanical systems (NEMS) couple electronic and mechanical degrees of freedom in a nanoscopic structure. The small size introduces many atomistic and quantum mechanical features which on the one hand open up for interesting new features and possibilities but on the other hand make it very difficult to formulate quantitative predictions. LÄS MER
3. Chemistry and Physics of Cu and H2O on ZnO Surfaces : Electron Transfer, Surface Triangles, and Theory
Sammanfattning : This thesis discusses the chemistry and physics of Cu and H2O on ZnO surfaces, based primarily on results from quantum chemical calculations. The underlying context is heterogeneous catalysis, where Cu/ZnO-mixtures are used in the industrial synthesis of methanol and in the water gas shift reaction. LÄS MER
4. Ghost in the shell : Studies on subsurface oxygen in oxide-derived copper nanocube catalysts
Sammanfattning : With the passage of time and the advancement of our industrial civilization, environmental concerns have become more and more recognized since the 1990s. Carbon dioxide reduction reactions are capable of converting carbon dioxide into valuable hydrocarbons and reducing the carbon emission from the combustion of fossil fuels. LÄS MER
