Sökning: "empirical valence bond"
Visar resultat 11 - 15 av 19 avhandlingar innehållade orden empirical valence bond.
11. Computational modelling of enzyme selectivity
Sammanfattning : Enantioselective reactions are one of the ways to produce pure chiral compounds. Understanding the basis of this selectivity makes it possible to guide enzyme design towards more efficient catalysts. LÄS MER
12. Enzyme Cold Adaptation through Evolution of Protein Flexibility
Sammanfattning : What lives, evolves. Macromolecular catalysis is a process, central to both evolutionary and metabolic aspect of life, as it provides a systematic bias favouring certain chemical processes. LÄS MER
13. Single-photon multiple ionisation of atoms and molecules investigated by coincidence spectroscopy : Site-specific effects in acetaldehyde and carbon dioxide
Sammanfattning : In this thesis, multiple ionisation processes of free atoms and molecules upon single photon absorption are studied by means of a versatile multi-electron-ion coincidence spectroscopy method based on a magnetic bottle, primarily in combination with synchrotron radiation. The latter offered the possibility to access not only valence but also core levels, revealing processes, which promote the target systems into different charge states. LÄS MER
14. From Molecular Catalysts to Hybrid Electrodes: A Theoretical Guide
Sammanfattning : The industrial revolution thrived our society to great technological advancement and a shift from an agrarian to an industrial society. Besides this fact, the side effect has been the development of a society highly dependent on energy, and the main sources of energy are based on non-renewable fossil fuels. LÄS MER
15. Computational prediction of receptor-ligand binding affinity in drug discovery
Sammanfattning : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. LÄS MER