Sökning: "computational chemistry"
Visar resultat 11 - 15 av 335 avhandlingar innehållade orden computational chemistry.
11. Improving Tröger's Base Chemistry : Developing the Chemistry of Tröger's base
Sammanfattning : The Tröger’s base framework has been implemented in two different receptors. The first of these receptors, incorporating two 18-crown-6 moities, was used as a host in a binding study together with a sieries of bisammonium salts that yielded different binding constants that were then used as a benchmark to compare different computational methods (Molecular Mechanics (MM) and Density Functional Theory (DFT)) in predicting the correct results where the MM methods proved more effective. LÄS MER
12. Modern Computational Physical Chemistry : An Introduction to Biomolecular Radiation Damage and Phototoxicity
Sammanfattning : The realm of molecular physical chemistry ranges from the structure of matter and the fundamental atomic and molecular interactions to the macroscopic properties and processes arising from the average microscopic behaviour.Herein, the conventional electrodic problem is recast into the simpler molecular problem of finding the electrochemical, real chemical, and chemical potentials of the species involved in redox half-reactions. LÄS MER
13. Kinetics of Nanoparticle Catalysis from First Principles
Sammanfattning : Modern society depends heavily on heterogeneous catalysis, which creates strong economical and environmental incentives to improve catalyst efficiency. Heterogeneous catalysts are often realized as metal nanoparticles (NPs) supported on oxide surfaces, and catalysts are traditionally developed by trial and error approaches. LÄS MER
14. Low temperature CO oxidation over Pt/CeO2
Sammanfattning : The oxidation of CO to CO2 is a widely studied reaction not only for its practical applications but also for its apparent simplicity. CO oxidation is, in fact, often used as a model reaction for other oxidation reactions. LÄS MER
15. Unlocking the potential of a caged star: Thermoelectric quaternary clathrates
Sammanfattning : Heat losses are an inevitable consequence of any energy conversion process, dictated by the second law of thermodynamics. This not only leads to an eternal struggle, via the pursuit of maximal efficiency, it also undermines our efforts to solve the two issues that pose the most significant challenges to modern society: climate change and the worlds surging energy need. LÄS MER