Sökning: "Ab initio"
Visar resultat 11 - 15 av 251 avhandlingar innehållade orden Ab initio.
11. Ab initio simulations of core level spectra Towards an atomistic understanding of the dye-sensitized solar cellDetta är en avhandling från Stockholm : Department of Physics, Stockholm University
Sammanfattning : The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. LÄS MER
12. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial ElectrosynthesisDetta är en avhandling från Stockholm : KTH Royal Institute of Technology
Sammanfattning : Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. LÄS MER
13. New Electrolyte Materials for Lithium Batteries and Fuel Cells - an ab initio and vibrational spectroscopy studyDetta är en avhandling från Stockholm : KTH Royal Institute of Technology
Sammanfattning : In order to reduce our fossil based energy consumption there is an urge for new energy storage and conversion devices such as lithium batteries and fuel cells for more efficient energy use. The heart of these devices is an ion conducting electrolyte which needs to provide high performance at low cost. LÄS MER
- Detta är en avhandling från Stockholm : KTH Royal Institute of Technology
Sammanfattning : Many modern materials and material systems are layered. The properties related to layers are connected to interactions between atomic layers. In the present thesis, we introduce the interlayer potential (ILP), a novel model potential which fully describes the interaction between layers. LÄS MER
15. Insights into Materials Properties from Ab Initio Theory Diffusion, Adsorption, Catalysis & StructureDetta är en avhandling från Uppsala : Acta Universitatis Upsaliensis
Sammanfattning : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure.In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. LÄS MER