Sökning: "CPMD"
Hittade 3 avhandlingar innehållade ordet CPMD.
1. Electronic and optical properties of conducting polymers from quantum mechanical computations
Sammanfattning : Conductive polymers are also known as "organic metals" due to their semiconducting properties. They are found in a wide range of applications in the field of organic electronics. However, the growing number of experimental works is not widely supported with theoretical calculations. LÄS MER
2. Modeling DNA Damage
Sammanfattning : In this thesis methods of computational chemistry have been used to examine DNA damaging processes initiated by ionizing radiation, free radicals, or Low-Energy Electrons (LEE). The computational chemistry method based on quantum mechanics that has been mainly used here is the Density Functional Theory (DFT). LÄS MER
3. Structure, dynamics and reactivity of low-oxidation state iron complexes in solution studied by ab initio molecular dynamics simulations and advanced quantum chemistry calculations
Sammanfattning : Third row (3d) metals, such as iron have become a candidate for a broad class of photocatalysts that have a large abundance on Earth and a low toxicity to humans and the environment. Unlike many commonly used photocatalysts that contain expensive precious metals, iron is cheap. LÄS MER