Search for dissertations about: "Car-Parrinello Molecular Dynamics"

Showing result 6 - 8 of 8 swedish dissertations containing the words Car-Parrinello Molecular Dynamics.

  2. 6. 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

  4. 7. Error Estimation and Adaptive Methods for Molecular Dynamics

    Author : Ashraful Kadir; Anders Szepessy; Emanuel Rubensson; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : This  thesis consists of two  papers that  concern error estimates for the Born-Oppenheimer molecular dynamics, and adaptive algorithms for the Car-Parrinello and Ehrenfest molecular dynamics. In Paper I, we study error estimates for Born-Oppenheimer molecular dynamics with  nearly crossing potential  surfaces. READ MORE

  5. 8. 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