Visar resultat 1 - 5 av 28 avhandlingar innehållade ordet Beräkningsfysik.
Sammanfattning : Time-dependent molecular properties are important for the experimental characterization of molecular materials. We show how these properties can be calculated, for optical and x-ray frequencies, using novel quantum chemical methods. LÄS MER
Sammanfattning : The interaction between light and organometallic chromophores has been investigated theoretically in a strive for fast optical filters. The main emphasis is on two-photon absorption and excited state absorption as illustrated in the Jablonski diagram. We stress the need for relativistic calculations and have developed methods to address this issue. LÄS MER
Sammanfattning : This thesis concerns quadratic response properties and their application to properties in Jablonski diagrams such as resonant two-photon absorption and excited state absorption. Our main interest lies in optical power limiting applications, and in this context, molecules containing heavy metal atoms prove superior. LÄS MER
Sammanfattning : The work presented in this thesis concerns the dynamics in π-conjugated hydrocarbon systems. Due to the molecular bonding structure of these systems there exists a coupling between the electronic system and the phonons of the lattice. LÄS MER
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