Sökning: "theoretical study"
Visar resultat 1 - 5 av 4207 avhandlingar innehållade orden theoretical study.
- Detta är en avhandling från Stockholm : Department of Physics, Stockholm University
Sammanfattning : Biomimetic chemistry is directed towards the simulation of enzymatic reactivity with synthetic analogues. In this thesis a quantum chemical method has been employed to study the mechanism of highly reactive iron-oxo complexes involved in oxygenation and chlorination of organic substrates. LÄS MER
- Detta är en avhandling från Department of Theoretical Chemistry, Lund University
Sammanfattning : The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part in both endogenous and exogenous metabolism. They are primarily mono-oxygenases and perform a wide range of reactions. LÄS MER
- Detta är en avhandling från Lund University (Media-Tryck)
Sammanfattning : Understanding how drugs work is of great importance, since it can facilitate drug discovery, both time- and costwise. At the same time, it is important to have methods that can help predict how well does a potential drug molecule bind to its target. Computational methods can in many ways contribute to drug design process. LÄS MER
4. The effect of core-valence correlation on transition metal clusters and surfaces : a theoretical studyDetta är en avhandling från Stockholm : Stockholm University
Sammanfattning : Ten studies, using the methods of quantum chemistry to study transition metal clusters and surfaces, are presented. The effect of including correlation between the core and valence-electrons are studied, both with an approximative operator and with the core-electrons explicitly correlated. LÄS MER
5. Thermal Expansion and Local Environment Effects in Ferromagnetic Iron-Based Alloys A Theoretical StudyDetta är en avhandling från Linköping : Linköping University Electronic Press
Sammanfattning : The Nobel Prize for Physics 1920 was awarded to C.-E. Guillaume for his discovery of properties of nickel steels. He had previously observed that certain iron-nickel alloys exhibit the Invar effect i. LÄS MER