Search for dissertations about: "density functional theory platinum"
Showing result 6 - 10 of 17 swedish dissertations containing the words density functional theory platinum.
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6. Low temperature CO oxidation over Pt/CeO2
Abstract : The oxidation of CO to CO2 is a widely studied reaction not only for its practical applications but also for its apparent simplicity. CO oxidation is, in fact, often used as a model reaction for other oxidation reactions. READ MORE
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7. Designing and Tuning the Properties of Materials by Quantum Mechanical Calculations
Abstract : In many materials, changes in chemical composition, pressure or temperature can induce metal to insulator transitions. It is recently observed in yttrium hydride, for example, changes from a shiny mirror (YH2) to a transparent window (YH3), which has important technological application in optical devices. READ MORE
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8. Electrocatalysts for sustainable hydrogen energy : disordered and heterogeneous nanomaterials
Abstract : With the current global greenhouse gas emissions, our remaining carbon budget is depleted in only 7 years. After that, several biophysical systems are predicted to collapse such as the arctic ice, coral reefs and the permafrost, leading to potentially irreversible consequences. READ MORE
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9. Photophysical Properties of Organic and Organometallic molecules
Abstract : Highly correlated quantum chemical methods have been appliedto study the photophysical properties of substituted benzenes.With the inclusion of spin-orbit coupling, the phosphorescencesof these molecules have been calculated usingMulti-CongurationalSelf- Consistent Field (MCSCF) quadraticresponse theory. READ MORE
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10. Charge-transfer excitations and phtophysical properties of molecular building blocks
Abstract : This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. READ MORE