Sökning: "four-component formalism"
Hittade 4 avhandlingar innehållade orden four-component formalism.
1. Light Control using Organometallic Chromophores
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
2. Phase diagram evaluations and applications in light metal alloys
Sammanfattning : A thermodynamic database for light alloys have been assessedusing the CALPHAD method. The database contains a newevaluation of aluminium rich alloys containing Fe, Mn and Si,and it may be used also for alloys containing small amounts ofMg. LÄS MER
3. Traitement de l'interaction spin-orbite en chimie quantique et application à la réactivité des complexes d'actinides
Sammanfattning : The recent methodological developments and the advent of faster computers enable nowadays to investigate theoretically the chemical reactivity of heavy element complexes. As an example we can mention actinide chemistry which is involved in the separation of nuclear wastes. LÄS MER
4. X-ray spectroscopies through damped linear response theory
Sammanfattning : In order to reach a fundamental understanding of interactions between electromagnetic radiation and molecular materials, experimental measurements need to be supplemented with theoretical models and simulations. With the use of this combination, it is possible to characterize materials in terms of, e.g. LÄS MER