Sökning: "Surface hopping"
Visar resultat 1 - 5 av 19 avhandlingar innehållade orden Surface hopping.
1. A theoretical perspective on photoinduced reactions - based on quantum chemical models and non-adiabatic molecular dynamics
Sammanfattning : The broad range of applications for photochemical reactions is the result of light-matter interaction at the electronic level. The diverse application of photochemistry in various fields, including photovoltaic materials, molecular switches, and biological systems are due to electronic and structural transformations induced by photoexcitation as well as molecular alteration due to electron and charge transfer. LÄS MER
2. Exploring Dye-Sensitized Mesoporous NiO Photocathodes : from Mechanism to Applications
Sammanfattning : Increasing attention has been paid on solar energy conversion since the abundant solar energy possesses the potential to solve the problems on energy crisis and climate change. Dye-sensitized mesoporous NiO film was developed as one of the attractive photocathodes to fabricate p-type dye-sensitized solar cells (p-DSCs) and dye-sensitized photoelectrosynthetic cells (p-DSPECs) for electricity and chemical fuels generation, respectively. LÄS MER
3. Alternative methods for analysing moisture transport in buildings : Utilisation of tracer gas and natural stable isotopes
Sammanfattning : New methods, based on tracer gas measurements and isotopicanalysis can be used to evaluate the moisture properties ofbuilding materials and provide the means for forensic analysisof the origins and history of excessive water in buildings, theimmediate practical consequences of which will be the abilityto improve the moisture performance of constructions. It is shown, in theory and through measurements how thewater vapour permeability of porous building materials can witha good degree of accuracy be estimated with tracer gasmeasurements that provide an efficient alternative to the cupmethod. LÄS MER
4. Conducting Polymers Containing In-Chain Metal Centres : Electropolymerisation and Charge Transport
Sammanfattning : Conjugated polymers that exhibit high electronic conductivities play key roles in the emerging field of molecular electronics. In particular, linking metal centres with useful electrochemical, photophysical, or catalytic properties to the backbone, or within the polymer chain itself, is a topic which has attracted a significant amount of interest lately. LÄS MER
5. 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
