Search for dissertations about: "Bo Sernelius"
Found 2 swedish dissertations containing the words Bo Sernelius.
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1. First-principles calculations of long-range intermolecular dispersion forces
Abstract : This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules as expressed in terms of the C6 dipole-dipole dispersion coefficients. In a series of publications, it has been shown by us that the complex linear polarization propagator method provides accurate ab initio and first-principles density functional theory values of the C6 dispersion coefficients in comparison with those reported in the literature. READ MORE
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2. Long-range intermolecular dispersion forces and circular dichroism spectra from first-principles calculations
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