Search for dissertations about: "ab inito"

Found 4 swedish dissertations containing the words ab inito.

  2. 1. Ab initio atomistic simulation of metals and multicomponent alloys

    Author : Fuyang Tian; Levente Vitos; Kalevi Kokko; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; high entropy alloys; ab inito;

    Abstract : Ab initio theory provides a powerful tool to understand and predict the behavior of materials. This thesis contains both of these aspects. First we use ab initio alloy theory to investigate a new kind of complex alloy (high-entropy alloy). READ MORE

  4. 2. Towards a multiconfigurational description of the electronic structure in solids

    Author : Ernst Dennis Larsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Embedding; Solids; Ionic; ab-initio model potentials; multiconfigurational quantum chemistry; SCEPIC;

    Abstract : Materials of ionic crystals are ubiquitous in industrial chemistry.For example, materials such as cerium dioixde (CeO2) are used in both self-cleaning ovens and to clean exhaust fumes from cars.Other materials, such as titanium dioixde (TiO2) has been used in the solar-cell industry.So-called garnets are used in several lasers. READ MORE

  5. 3. Anions from the lab to ionospheres

    Author : Fredrik Lindén; Wolf Geppert; Henning Zettergren; Henrik Cederquist; Olle Björneholm; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; kemisk fysik; Chemical Physics;

    Abstract : Anion processes have been in the focus of interest during the last decades, especially due to their importance in planetary ionospheres.  Previous observations done by the Cassini Plasma Spectrometer, detected a multitude of heavy neutral and ionic molecules in the ionosphere of Saturn's moon Titan. READ MORE

  6. 4. Conformational and Dynamical Aspects of Conjugated Polymers and Oligomers of Interest for Photoluminescence

    Author : Mette Grage; Kemisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; femtosecond spectroscopy; conformations; anisotropy; excitation transfer; oligothiophene radical cations; MEH-PPV; Conjugated polymers; polythiophene; resonance Raman spectroscopy.; Chemistry; Kemi; Physics; Fysik;

    Abstract : Transient absorption laser spectroscopy and resonance Raman spectrscopy have been used to study conjugated polymers and oligomers. To extract more information the measurements have been compared to computer simulations and calculations. READ MORE