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Visar resultat 1 - 5 av 51 avhandlingar som matchar ovanstående sökkriterier.
1. First-principles calculations of long-range intermolecular dispersion forces
Sammanfattning : 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. LÄS MER
2. Long-range intermolecular dispersion forces and circular dichroism spectra from first-principles calculations
Sammanfattning : 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. LÄS MER
3. Simulations of Simple Fluids and Surface Forces
Sammanfattning : 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. LÄS MER
4. Galectin-3 Ligand Binding: Mechanism and Driving Forces
Sammanfattning : .... LÄS MER
5. Theoretical Investigations of the Role of Ion-Ion Correlations and Ion-Specific Interactions in Electric Double Layers
Sammanfattning : Electric double layers are ubiquitous, arising in some form in almost every situation involving an interface with an aqueous electrolyte solution. In order to gain insight into the behavior of electrolytes and electric double layers, simple models of bulk and inhomogeneous electrolyte solutions are considered in this thesis. LÄS MER
