Search for dissertations about: "atomic charges"
Showing result 1 - 5 of 25 swedish dissertations containing the words atomic charges.
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1. Theoretical studies of porphyrin proteins
Abstract : Different aspects of porphyrin proteins have been studied with theoretical methods. For example, we have studied: - The importance of hydrogen bonds for the discrimination between carbon monoxide and molecular oxygen by myoglobin, the oxygen carrier in muscles, modelling the active site both in vacuum and in the protein matrix - The inner-sphere reorganisation energy during electron transfer for cytochromes compared to other electron-transfer proteins, such as blue copper proteins and Fe-S clusters - The role of porphyrin distortions in the reaction mechanism of ferrochelatase, the enzyme that inserts an iron ion into protoporphyrin IX to make haem - The interaction between different metal sites in ferrochelatase In these studies we have used density functional theory, classical force field methods, and a combination of quantum chemistry and molecular mechanics. READ MORE
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2. Effective Charges Near 56Ni and Production of Anti-Nuclei Studied with Heavy-Ion Reactions
Abstract : This thesis presents the research performed within two different research groups using heavy-ion induced nuclear reactions. They offer the opportunity to investigate different properties of nuclear matter. The results are based on measurements using a variety of different experimental techniques. READ MORE
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3. Effective Charges in Nuclei in the vicinity of 100Sn
Abstract : The shell structure of atomic nuclei far from the line of beta-stability and the properties of the nucleon-nucleon interaction in exotic isotopes are not well known. The development of radioactive ion beams (RIBs) puts certain unexplored regions of the nuclear chart within reach of detailed experimental investigations. READ MORE
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4. On the defective origin of conductive and structural properties of oxides: insights from first principles
Abstract : Oxides are versatile materials with applications in many different research fields; especially those related to clean energy technologies, such as fuel cells, batteries and solar panels. Many functional properties of these materials derive from lattice imperfections, or defects, and a lot of effort has been put into fine tuning these materials by modifying their structure on the atomic scale. READ MORE
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5. Ionic liquids : The solid-liquid interface and surface forces
Abstract : Ionic liquids (ILs) present new approaches for controlling interactions at the solid-liquid interface. ILs are defined as liquids consisting of bulky and asymmetric ions, with a melting point below 373 K. Owing to their amphiphilic character they are powerful solvents but also possess other interesting properties. READ MORE
