Sökning: "molecular modelling"

Visar resultat 11 - 15 av 291 avhandlingar innehållade orden molecular modelling.

  1. 11. Whiteness and Fluorescence in Layered Paper and Board : Perception and Optical Modelling

    Författare :Ludovic Gustafsson Coppel; Per Edström; Caisa Johansson; Markku Hauta-Kasari; Mittuniversitetet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Whiteness; Perception; Colour Appearance Modelling; Paper Optics; Light Scattering; Fluorescence; Lateral Light Scattering; White-Top Mottle; Kubelka-Munk; Radiative Transfer;

    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

  3. 12. Molecular Motion in Frustrated Lewis Pair Chemistry: insights from modelling

    Författare :Maoping Pu; Timofei Privalov; Todd Martinez; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; CO2 capture; hydrogen activation; molecular motion; ab initio molecular dynamics; frustrated Lewis pair; quantum chemical modelling; reaction mechanism; Organic Chemistry; organisk kemi;

    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

  4. 13. Materials Modelling for Energy Harvesting : From Conversion to Application through Storage

    Författare :Amitava Banerjee; Rajeev Ahuja; Gunnar Niklasson; Sudip Chakraborty; Tejs Vegge; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Materials Modelling; DFT; Energy Materials; Photocatalysis; HER and OER; Hybrid Perovskite Solar Cells; Stability; Thermodynamics and Kinetics in Na-ion battery; Organic Crystal Battery;

    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

  5. 14. Dissecting the Microenvironment of Urothelial Bladder Cancer : Therapy, Modelling and Biomarkers

    Författare :Iliana Kyriaki Kerzeli; Sara Mangsbo; Tania de Gruijl; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Immuno-oncology; Tumor immunology; MALT1 inhibition; Urothelial bladder cancer; Tumor microenvironment; Immunologi; Immunology; Oncology; Onkologi; Urologi; Urology;

    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

  7. 15. The photosystem II reaction centre structure : molecular modelling and experimental verification

    Författare :Bengt Svensson; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : .... LÄS MER