Sökning: "CCSD"
Visar resultat 1 - 5 av 9 avhandlingar innehållade ordet CCSD.
1. Charge-transfer excitations and phtophysical properties of molecular building blocks
Sammanfattning : This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. LÄS MER
2. Physisorption of CO and N2O on ceria surfaces
Sammanfattning : Physisorption of CO and N2O on surfaces of ceria (CeO2) was investigated by means of high-level quantum-mechanical embedded cluster calculations. Both systems have high relevance in the field of environmental chemistry and heterogeneous catalysis. LÄS MER
3. Photophysical Properties of Organic and Organometallic molecules
Sammanfattning : Highly correlated quantum chemical methods have been appliedto study the photophysical properties of substituted benzenes.With the inclusion of spin-orbit coupling, the phosphorescencesof these molecules have been calculated usingMulti-CongurationalSelf- Consistent Field (MCSCF) quadraticresponse theory. LÄS MER
4. X-ray absorption spectroscopy through damped coupled cluster response theory
Sammanfattning : For a fundamental understanding of the interaction of electromagnetic radiation and molecular materials, experimental measurements are to be combined with theoretical models. With this combination, materials can be characterized in terms of composition, structure, time-resolved chemical reactions, and other properties. LÄS MER
5. Theoretical Studies on Kinetics of Molecular Excited States
Sammanfattning : HTML clipboardKinetics on molecular excited states is a challenging subject in the field of theoretical chemistry. This thesis pays attention to theoretical studies on kinetics of photo-induced processes, including photo-chemical reactions, radiative and non-radiative transitions (intersystem crossing and internal conversion) in molecular and bio-related systems. LÄS MER