Sökning: "reorganisation energy"
Visar resultat 1 - 5 av 8 avhandlingar innehållade orden reorganisation energy.
1. Energy Use, Efficiency Gains and Emission Abatement in Transitional Industrialised Economies: Poland and the Baltic States
Sammanfattning : This thesis is a study of how energy use and air pollution in Poland, Estonia, Latvia and Lithuania have been affected by the economic transition after 1989. It consists of six articles, which examine three different aspects of these changes. LÄS MER
2. Det riskabla engagemanget : Om regenerativ utveckling av mänskliga resurser, eldsjälar och ledarskap i radikal utveckling
Sammanfattning : This thesis concentrates on the consequences of strong commitment⁄ Engagement in contemporary work. The aim of the thesis is to Build knowledge on regeneration and development of human resources. LÄS MER
3. Theoretical studies of blue copper proteins
Sammanfattning : In this thesis, a critical investigation is presented about the role of mechanical strain for the electron-transfer properties of the blue copper proteins. It has been found that the structure of a realistic model complex of the oxidised blue-copper active site, optimised in vacuum with the B3LYP method, has the same trigonal cupric geometry as in the protein. LÄS MER
4. Theoretical studies of porphyrin proteins
Sammanfattning : 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. LÄS MER
5. Regulation of Proton Coupled Electron Transfer from Amino Acids in Artificial Model Systems: A Mechanistic Study
Sammanfattning : Amino acid radicals are key redox intermediates in several natural enzymes including Cytochrome c peroxidase, DNA photolyase, ribonucletide reductase, cytochrome c oxidase and photosystem II. Electron transfer from amino acids is often coupled to deprotonation and this thesis concerns the coupling of electron transfer from tyrosine and tryptophan to trisbipyridineruthenium(III) with deprotonation in model complexes. LÄS MER