Sökning: "Molecular and Condensed Matter Physics"
Visar resultat 1 - 5 av 168 avhandlingar innehållade orden Molecular and Condensed Matter Physics.
1. 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
2. Simulation of relaxation processes in complex condensed matter systems : Algorithmic and physical aspets
Sammanfattning : This thesis summarizes interrelated simulation studies of three different physical phenomena. The three topics are: simulation of work hardening of materials using dislocation dynamics, investigation of anomalous diffusion in supercooled liquids using molecular dynamics,and kinetic Monte-Carlo simulation of annealing of radiation damaged materials. LÄS MER
3. Development and applications of theoretical algorithms for simulations of materials at extreme conditions
Sammanfattning : Materials at extreme conditions exhibit properties that differ substantially from ambient conditions. High pressure and high temperature expose anharmonic, non-linear behavior, and can provoke phase transitions among other effects. Experimental setups to study that sort of effects are typically costly and experiments themselves are laborious. LÄS MER
Sammanfattning : Development of silicon based electronics have revolutionized our every day life during the last three decades. Nowadays Si based devices operate close to their theoretical limits that is becoming a bottleneck for further progress. LÄS MER
5. Atomic Scale Design of Clean Energy Materials : Efficient Solar Energy Conversion and Gas Sensing
Sammanfattning : The focus of this doctoral thesis is the atomic level design of photocatalysts and gas sensing materials. The band gap narrowing in the metal oxides for the visible-light driven photocatalyst as well as the interaction of water and gas molecules on the reactive surfaces of metal oxides and the electronic structure of kaolinite has been studied by the state-of-art calculations. LÄS MER