Sökning: "Laaksonen Aatto"

Visar resultat 1 - 5 av 7 avhandlingar innehållade orden Laaksonen Aatto.

  1. 1. Finite perturbation : configuration interaction calculations of nuclear magnetic resonance spin-spin coupling constants

    Författare :Aatto Laaksonen; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : .... LÄS MER

  3. 2. Computational chemistry studies of UV induced processes in human skin

    Författare :Jonas Danielsson; Aatto Laaksonen; Villy Sundström; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Photochemistry; Theoretical chemistry; Density functional theory; UV effects; TD-DFT; enzyme catalysis; DNA damage; Molecular dynamics; Physical chemistry; Fysikalisk kemi;

    Sammanfattning : This thesis presents and uses the techniques of computational chemistry to explore two different processes induced in human skin by ultraviolet light. The first is the transformation of urocanic acid into a immunosuppressing agent, and the other is the enzymatic action of the 8-oxoguanine glycosylase enzyme. LÄS MER

  4. 3. Algorithms for Molecular Dynamics Simulations

    Författare :Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; Physical chemistry; Fysikalisk kemi;

    Sammanfattning : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. LÄS MER

  5. 4. Multiscale Modeling of Molecular Sieving in LTA-type Zeolites : From the Quantum Level to the Macroscopic

    Författare :Amber Mace; Laaksonen Aatto; Tina Düren; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; CO2 separation; carbon capture; kinetic sieving; Zeolite A; Zeolite NaKA; cation exchange; temporal coarse graining; Kinetic Monte Carlo; Molecular Dynamics; AIMD; DFT; fysikalisk kemi; Physical Chemistry;

    Sammanfattning : LTA-type zeolites with narrow window apertures coinciding with the approximate size of small gaseous molecules such as CO2 and N2 are interesting candidates for adsorbents with swing adsorption technologies due to their molecular sieving capabilities and otherwise attractive properties. These sieving capabilities are dependent on the energy barriers of diffusion between the zeolite pores, which can be fine-tuned by altering the framework composition. LÄS MER

  7. 5. First-principles studies of kinetic effects in energy-related materials

    Författare :Johan O. Nilsson; Natalia Skorodumova; Aatto Laaksonen; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Materials Science and Engineering; Teknisk materialvetenskap;

    Sammanfattning : Quantum mechanical calculations based on first-principles (lat. ab initio) methods have over the past decades proved very successful for the study of many materials properties. LÄS MER