Sökning: "gas-phase chemistry"
Visar resultat 1 - 5 av 104 avhandlingar innehållade orden gas-phase chemistry.
1. Partial methane oxidation from electronic structure calculations
Sammanfattning : Investigating catalytic reactions with computational methods is a powerful approach to understand fundamental aspects of catalytic reactions and find ways to guide catalytic design. Partial methane oxidation is one example of a reaction with intriguing challenges, where a detailed atomistic approach may help to unravel the bottlenecks of this, as of yet, inefficient reaction. LÄS MER
2. Synthesis and spectroscopic characterization of emerging synthetic cannabinoids and cathinones
Sammanfattning : The application of different analytical techniques is fundamental in forensic drug analysis. In the wake of the occurrence of large numbers of new psychoactive substances possessing similar chemical structures as already known ones, focus has been placed on applied criteria for their univocal identification. LÄS MER
3. Quantum and quantum-classical calculations of core-ionized molecules in varied environments
Sammanfattning : Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. LÄS MER
4. Quantum Nuclear Dynamics in Resonant X-ray Scattering of Gas-Phase and Liquid Systems
Sammanfattning : This thesis focuses on the role of the nuclear degrees of freedom in X-ray induced molecular processes. An important part of it is devoted to establishing theoretical principles to model and interpret high-resolution resonant X-ray scattering experiments in gases and liquids. LÄS MER
5. Laser diagnostics and modeling of the coupling between heterogeneous catalytic and gas-phase oxidation of hydrogen
Sammanfattning : .... LÄS MER
