Sökning: "molecular electronic states"
Visar resultat 1 - 5 av 159 avhandlingar innehållade orden molecular electronic states.
1. Molecular Electronics : A Theoretical Study of Electronic Structure of Bulk and Interfaces
Sammanfattning : This thesis deals with theoretical studies of the electronic structure of molecules used in the context of molecular electronics. Both studies with model Hamiltonians and first principle calculations have been performed. LÄS MER
2. Reaction dynamics on highly excited states
Sammanfattning : In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. LÄS MER
3. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations
Sammanfattning : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. LÄS MER
4. Fingerprints of light-induced molecular transients : from quantum chemical models of ultrafast x-ray spectroscopy
Sammanfattning : Absorption of sunlight generates renewable electricity and powers the growth of plants, but also causes severe damage both to synthetic materials and biological tissue. The wildly varying outcomes of these light-induced processes are ultimately determined by much slighter differences in their underlying reaction pathways, induced by the transient properties of short-lived and miniscule molecules; a powerful approach to their detection and characterization is offered by ultrafast x-ray spectroscopy, with identification of spectral fingerprints and further guidance from quantum chemical models. LÄS MER
5. In pursuit of next generation photovoltaics : An electronic structure study of emerging solar cell materials
Sammanfattning : The development of a new generation of photovoltaic technologies is an important task in order to increase the production of clean energy. Perovskite solar cells, with an exceptionally rapid development over the last decade, have transformed into perhaps the most promising candidate to provide a low-cost alternative to conventional cells. LÄS MER
