Search for dissertations about: "CPMD"

Found 2 swedish dissertations containing the word CPMD.

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

    University dissertation from Stockholm : KTH Royal Institute of Technology

    Author : Amina Mirsakiyeva; KTH.; [2017]
    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; Physics; Fysik;

    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

  2. 2. Modeling DNA Damage

    University dissertation from Stockholm : Institutionen för fysikalisk kemi, oorganisk kemi och strukturkemi

    Author : Patric Schyman; Stockholms universitet.; [2008]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; DNA; Ionizing radiation; DNA radicals; Strand break; Hydrogen abstraction; Density Functional Theory; Car-Parrinello Molecular Dynamics; QM MM; NATURAL SCIENCES Chemistry Physical chemistry; NATURVETENSKAP Kemi 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