Avancerad sökning
Visar resultat 1 - 5 av 130 avhandlingar som matchar ovanstående sökkriterier.
1. Excited-state dynamics of small organic molecules studied by time-resolved photoelectron spectroscopy
Sammanfattning : Ultra-violet and visible light induced processes in small organic molecules play very important roles in many fields, e.g., environmental sciences, biology, material development, chemistry, astrophysics and many others. Thus it is of great importance to better understand the mechanisms behind these processes. LÄS MER
2. Theoretical studies of response properties of organic molecules
Sammanfattning : In this thesis eight papers are presented. They represent development of theory and implementation technique in quantum chemistry, as well applications. The first two papers describe advances in geometry optimization techniques. LÄS MER
3. Ionization Influence on the Dynamics of Simple Organic Molecules
Sammanfattning : This licentiate thesis is devoted to the investigation of how bonding in simple organic molecules are affected by X-ray beam irradiation. The investigation targets molecules with three carbons as their main-chain structure. The stability of the bonds under ionization are simulated using the SIESTA package. LÄS MER
4. Synchrotron radiation study of free and adsorbed organic molecules
Sammanfattning : In this licentiate thesis, organic molecules, namely Cobalt Phthalocyanine (CoPc) and Biphenylene, have been studied by means of synchrotron radiation-based spectroscopic methods (Photoemission Spectroscopy (PES) and X-ray Absorption Spectroscopy (XAS) in combination with Density Functional Theory (DFT) calculations.Paper I is a combined experimental and theoretical investigation of electronic structure of CoPc. LÄS MER
5. Quantum Mechanical Calculations of Thermoelectrical Polymers and Organic Molecules
Sammanfattning : The subject of the present licentiate thesis is density functional theorybased electronic structure calculations of organic thermoelectric materials and novel organic molecules. We used the Car-Parrinello molecular dynamics method in order to investigate the electronic structure of “green energy” and “greenchemistry” compounds. LÄS MER
