Search for dissertations about: "Kvantkemi"
Showing result 21 - 25 of 63 swedish dissertations containing the word Kvantkemi.
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21. Theoretical studies of response properties of organic molecules
Abstract : In this thesis eight papers are presented. They represent development of theory and implementation technique in quantum chemistry, as well applications. The first two papers describe advances in geometry optimization techniques. READ MORE
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22. Modeling of intra- and intermolecular potentials
Abstract : Modeling of interactions between molecules is investigated by theoretical means within the NEMO model. The model is based on a partitioning of the interaction energy at the Hartree-Fock level into first- and second-order perturbation theory. The interaction energy is given as a sum of electrostatic, induction, repulsion, and dispersion energies. READ MORE
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23. Statistical Mechanical Studies of Aqueous solutions and Biomolecular Systems
Abstract : This thesis is concerned with theoretical studies of aqueous solutions and biomolecular systems. Part of the present work is to understand equilibrium solvent and solute properties, while the other part is to study processes that occur in these solutions. READ MORE
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24. 5-Aminolevulinic acid and derivatives thereof : properties, lipid permeability and enzymatic reactions
Abstract : 5-aminolevulinic acid (5-ALA) and derivatives thereof are widely usedprodrugs in treatment of pre-malignant skin diseases of the cancer treatmentmethod photodynamic therapy (PDT). The target molecule in 5-ALAPDTis protoporphyrin IX (PpIX), which is synthesized endogenously from5-ALA via the heme pathway in the cell. READ MORE
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25. Calculated Potential Energy Surfaces and Vibrational Analysis
Abstract : The focus of this thesis is on the calculation of potential energy surfaces and on the study of vibrational properties. For example: - We have developed a new method for calculation of Franck-Condon factors. - We have calculated full energy surfaces of the ground (X2A’) the excited (B2A’) states of the formyl radical. READ MORE