Sökning: "proton hopping"
Hittade 3 avhandlingar innehållade orden proton hopping.
1. Charge and proton dynamics in molecules and free clusters : from atomic to nanometer scale
Sammanfattning : The origin of properties in complex systems can often be traced to mechanisms involving charge and energy transfer in only a few embedded molecules. The detailed study of the time evolution of these mechanisms in their original environment is a challenging task. LÄS MER
2. Theoretical Investigations of C–O Activation in Biomass
Sammanfattning : This thesis focuses on using computational chemistry approaches to study how biobased molecules interact with both homo- and heterogeneous catalysts. The reaction mechanisms of such transformations have also been studied. LÄS MER
3. Principles of Infrared - X-ray Pump-probe Spectroscopy
Sammanfattning : The present thesis concerns theoretical studies of molecular interactions investigated by infrared and X-ray spectroscopic techniques, with emphasis on using these two techniques combined in pump-probe experiments. Four main types of studies are addressed: the use of near-edge X-ray absorption fine structure spectra (NEXAFS) to manifest through-bond and through-space interactions; the role of hydrogen bonding in the formation of X-ray photoelectron spectra as evidenced by simulations of the water dimer; the development of theory, with sample applications, for infrared X-ray pump-probe spectroscopy; and molecular dynamics simulations of light-induced fragmentation of water clusters. LÄS MER
