Search for dissertations about: "Intermolecular forces"
Showing result 1 - 5 of 24 swedish dissertations containing the words Intermolecular forces.
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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. Simulations of Simple Fluids and Surface Forces
Abstract : A considerable part of all chemistry in nature and in industry occurs in solvents. Sol- vents affect both the interactions and the reactions of the particles immersed in them. The work in this thesis concerns the properties of ionic and polar solvents, as well as the interactions between solutes and/or dispersed particles. READ MORE
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3. 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
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4. Theoretical Reflections of Solvation in Polar Media
Abstract : Using experiments it is rather easy to measure things on the macroscopic length scale, while it is much harder to measure something in the microscopic world like molecular structure. The opposite is true in theoretical chemistry. READ MORE
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5. Van der Waals Interactions in Density Functional Theory
Abstract : Density functional theory is a very important method for calculating ground-state properties for atoms, molecules and solids. Albeit exact in principle, its implementation requires an approximation for the so-called exchange-correlation energy. READ MORE
