Search for dissertations about: "Hartree-Fock calculation"

Showing result 6 - 6 of 6 swedish dissertations containing the words Hartree-Fock calculation.

  2. 6. Combined Quantum Mechanical and Molecular Dynamics study of paramagnetic complexes : Towards an understanding of electronic spin relaxation

    Author : Shehryar Khan; Michael Odelius; Jozef Kowalewski; Juha Vaara; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; quantum chemistry; zero-field splitting; kemisk fysik; Chemical Physics;

    Abstract : The prime objectives of contrast agents in Magnetic Resonance Imaging (MRI) is to accelerate the relaxation rate of the solvent water protons in the surrounding tissue. Paramagnetic relaxation originates from dipole-dipole interactions between the nuclear spins and the fluctuating magnetic field induced by unpaired electrons. READ MORE