Search for dissertations about: "NATURAL SCIENCES Chemistry Theoretical chemistry"
Showing result 11 - 15 of 560 swedish dissertations containing the words NATURAL SCIENCES Chemistry Theoretical chemistry.
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11. Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory
Abstract : Heterogeneous catalysis is vitally important to modern society, and one path towardsrational catalyst design is through atomistic scale understanding. The atomistic scalecan be linked to macroscopic observables by microkinetic models based on first-principlescalculations. READ MORE
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12. Reactions of aqueous radiolysis products with oxide surfaces : An experimental and DFT study
Abstract : The reactions between aqueous radiolysis products and oxide surfaces are important in nuclear technology in many ways. In solid-liquid systems, they affect (and at the same time are dependent on) both the solution chemistry and the stability of materials under the influence of ionizing radiation. READ MORE
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13. Exploring Biopolymer-Clay Nanocomposite Materials by Molecular Modelling
Abstract : In this thesis, bio-nanocomposites made from two alternative biopolymers and montmorillonite (Mnt) clay have been investigated by molecular modelling. These biopolymers are xyloglucan (XG) and chitosan (CHS), both of which are abundant, renewable, and cost-effective. READ MORE
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14. Unveiling Mechanistic Details of Macromolecular Interactions: Structural Design and Molecular Modelling of DNA-Protein Systems in Their Active State
Abstract : Molecular structure is fundamental for understanding mechanisms of molecular interactions. This applies not least to understanding biological function: every biological cell, whether bacterial or human, is an immensely complex system of thousands of molecules that exist in constant motion and interaction with each other. READ MORE
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15. 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