Search for dissertations about: "CPMD"

Found 3 swedish dissertations containing the word CPMD.

  2. 1. Electronic and optical properties of conducting polymers from quantum mechanical computations

    Author : Amina Mirsakiyeva; Anna Delin; Igor Zozoulenko; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; DFT; Car-Parrinello molecular dynamics; CPMD; tigh-binding; poly 3; 4-ethylenedioxythiophene ; PEDOT; selenium; PEDOS; tellurium; PEDOTe; poly p-phenylene ; poly para-phenylene ; poly 1; 4-phenylene ; naphthobischalcogenadiazoles; Fysik; Physics;

    Abstract :     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. READ MORE

  4. 2. Modeling DNA Damage

    Author : Patric Schyman; Aatto Laaksonen; Sason Shaik; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; DNA; Ionizing radiation; DNA radicals; Strand break; Hydrogen abstraction; Density Functional Theory; Car-Parrinello Molecular Dynamics; QM MM; Physical chemistry; Fysikalisk kemi; Physical Chemistry; fysikalisk kemi;

    Abstract : 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). READ MORE

  5. 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

    Author : Michael R. Coates; Michael Odelius; Bo Durbeej; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; kemisk fysik; Chemical Physics;

    Abstract : 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. READ MORE