Search for dissertations about: "Kenneth Ruud"

Found 2 swedish dissertations containing the words Kenneth Ruud.

  2. 1. Computational modelling of enzyme selectivity

    Author : Paul Bauer; Shina Caroline Lynn Kamerlin; Mikael Widersten; Kenneth Ruud; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; enantiomer; epoxide hydrolase; chiral catalysis; empirical valence bond approach; method development; Biokemi; Biochemistry;

    Abstract : Enantioselective reactions are one of the ways to produce pure chiral compounds. Understanding the basis of this selectivity makes it possible to guide enzyme design towards more efficient catalysts. READ MORE

  4. 2. Long-range intermolecular dispersion forces and circular dichroism spectra from first-principles calculations

    Author : Auayporn Jiemchooroj; Bo Sernelius; Patrick Norman; Kenneth Ruud; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; van der Waals forces; dispersion forces; dispersion coefficients; polarizability; electronic circular dichroism; Physics; Fysik;

    Abstract : This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules and of electronic circular dichroism spectra of chiral molecules. The former is expressed in terms of the C6 dipole-dipole dispersion coefficients Δε, and the latter is given in terms of the extinction coefficient. READ MORE