Search for dissertations about: "Density functional theory aromatic"
Showing result 1 - 5 of 14 swedish dissertations containing the words Density functional theory aromatic.
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1. Applied density functional theory : calculating structures and energies on ribonucleotide reductase and polycyclic aromatic hydrocarbons
Abstract : .... READ MORE
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2. Protein unfolding by interfaces and interactions between polycyclic aromatic hydrocarbons
Abstract : In order to theoretically study large and complex systems, a variety of approaches that can be categorized loosely as top-down or bottom-up are followed. While our vision is to bridge the gap between these approaches and use them together in multiscale materials modeling, the present thesis is limited to give examples of each type of approach in the study of soft-matter systems. READ MORE
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3. Computational Protein Evolution : Modeling the Selectivity and Promiscuity of Engineered Enzymes
Abstract : Enzymes are biological catalysts that significantly increase the rate of all biochemical reactions that take place within cells and are essential to maintain life. Many questions regarding their function remain unknown. READ MORE
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4. Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters
Abstract : When molecules are excited by photons or energetic particles, they will cool through the emission of photons, electrons, or by fragmenting. Such processes are often thermal as they occur after the excitation energy has been redistributed across all degrees-of-freedom in the system. READ MORE
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5. Diaryliodonium Salts : Synthesis, Applications and Computational Investigations
Abstract : Organic chemists have the ability to create complex organic molecules by connecting molecular building blocks in different ways. To name a few, these molecules are used as medicines, pesticides or in our household electronics, and are therefore crucial to life as we know it. READ MORE
