Search for dissertations about: "Theoretical chemistry"
Showing result 6 - 10 of 620 swedish dissertations containing the words Theoretical chemistry.
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6. Reaction kinetics of NH3-SCR over Cu-CHA from first principles
Abstract : Ammonia-assisted selective catalytic reduction (NH3-SCR) is an advanced technology to reduce nitrogen oxide (NOx) emissions from lean-burn engines. NH3 is added to the exhaust gas and reacts selectively with NOx, forming N2 and H2O. READ MORE
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7. Partial methane oxidation from electronic structure calculations
Abstract : Investigating catalytic reactions with computational methods is a powerful approach to understand fundamental aspects of catalytic reactions and find ways to guide catalytic design. Partial methane oxidation is one example of a reaction with intriguing challenges, where a detailed atomistic approach may help to unravel the bottlenecks of this, as of yet, inefficient reaction. READ MORE
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8. Interactions Between Water and Cellulose Esters
Abstract : Biopolymers, which are produced from natural sources, are gaining interest as a potential replacement for fossil-based polymers. As such, they are already widely used in several industries, including the food, healthcare, and personal care industries. READ MORE
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9. 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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10. Development and Application of a First Principle Molecular Model for Solvent Effects
Abstract : A considerable part of chemistry in nature and industry, takes place in an environment of other molecules. Reactions, transitions, interactions or other chemical processes are almost always modified by the environment. READ MORE