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Showing result 1 - 5 of 31 swedish dissertations matching the above criteria.
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1. 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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2. Quantum Chemical Cluster Modeling of Enzymatic Reactions
Abstract : The Quantum chemical cluster approach has been shown to be quite powerful and efficient in the modeling of enzyme active sites and reaction mechanisms. In this thesis, the reaction mechanisms of several enzymes have been investigated using the hybrid density functional B3LYP. READ MORE
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3. Theoretical studies of blue copper proteins
Abstract : 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. READ MORE
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4. Quantum Chemical Modeling of Asymmetric Enzymatic Reactions
Abstract : Computational methods are very useful tools in the study of enzymatic reactions, as they can provide a detailed understanding of reaction mechanisms and the sources of various selectivities. In this thesis, density functional theory has been employed to examine four different enzymes of potential importance for biocatalytic applications. READ MORE
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5. Quantum Chemical Studies of Enzymatic Reaction Mechanisms
Abstract : Computer modeling of enzymes is a valuable complement to experiments. Quantum chemical studies of enzymatic reactions can provide a detailed description of the reaction mechanism and elucidate the roles of various residues in the active site. READ MORE