Sökning: "molecular modelling"
Visar resultat 11 - 15 av 291 avhandlingar innehållade orden molecular modelling.
11. Whiteness and Fluorescence in Layered Paper and Board : Perception and Optical Modelling
Sammanfattning : This thesis is about modelling and predicting the perceived whiteness of plain paper from the paper composition, including fluorescent whitening agents. This involves psychophysical modelling of perceived whiteness from measurable light reflectance properties, and physical modelling of light scattering and fluorescence from the paper composition. LÄS MER
12. Molecular Motion in Frustrated Lewis Pair Chemistry: insights from modelling
Sammanfattning : Mechanisms of reactions of the frustrated Lewis pairs (FLPs) with carbon dioxide (CO2) and hydrogen (H2) are studied by using quantum chemical modelling. FLPs are relatively novel chemical systems in which steric effects prevent a Lewis base (LB) from donating its electron pair to a Lewis acid (LA). LÄS MER
13. Materials Modelling for Energy Harvesting : From Conversion to Application through Storage
Sammanfattning : In this Ph.D. thesis, ab initio density functional theory along with molecular dynamics and global optimization methods are used to unveil and understand the structures and properties of energy relevant materials. In this connection, the following applications are considered: i. LÄS MER
14. Dissecting the Microenvironment of Urothelial Bladder Cancer : Therapy, Modelling and Biomarkers
Sammanfattning : The complexity of the tumor microenvironment (TME) impacts therapy responses and the survival of cancer patients. The scope of this thesis is to study the effects of immune modulation on tumor-infiltrating leukocytes, and to explore the TME of urothelial cancer to provide the research society with new knowledge and potential therapeutic targets. LÄS MER
15. The photosystem II reaction centre structure : molecular modelling and experimental verification
Sammanfattning : .... LÄS MER