Search for dissertations about: "Teoretisk kemi"

Showing result 6 - 10 of 528 swedish dissertations containing the words Teoretisk kemi.

  2. 6. Quantum Chemical Studies of Mechanisms and Stereoselectivities of Organocatalytic Reactions

    Author : Peter Hammar; Hans Ågren; Fahmi Himo; Gregori Ujaque; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi; Organic chemistry; Organisk kemi;

    Abstract : As the field of organocatalysis is growing, it is becoming more important to understand the specific modes of action of these new organic catalysts. Quantum chemistry, in particular density functional theory, has proven very powerful in exploring reaction mechanisms as well as selectivities in organocatalytic reactions, and is the tool used in this thesis. READ MORE

  4. 7. Electronic structure investigations of transition metal complexes through X-ray spectroscopy

    Author : Meiyuan Guo; Marcus Lundberg; Hélène Bolvin; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; transition metal complexes; x-ray spectroscopy; electronic structures; Kemi; Chemistry;

    Abstract : Catalysts based on the first-row (3d) transition metals are commonly seen in chemical and biological reactions. To understand the role of the transition metal in the catalyst, the element specific technique core level spectroscopy is used to probe the electronic structure and geometric properties centered around the metal site. READ MORE

  5. 8. Exploring Biopolymer-Clay Nanocomposite Materials by Molecular Modelling

    Author : Yan Wang; Hans Ågren; Vincenzo Carravetta; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; bio-nanocomposite; interfacial mechanism; binding affinity; dimensional stability; counterions; hydration; stress-strain behavior; xyloglucan; chitosan; chitin; molecular dynamics; montmorillonite.; 生物复合材料，界面机理，分子间亲和力，材料尺寸稳定性，抗衡离子，水合作用，应力应变表现， 木葡聚糖，壳聚糖，甲壳素，分子动力学模拟，蒙脱土; bio-nanokompositer; gränsytor; affinitet; dimensionsstabilitet; jonhydrering; spännings-töjningsbeteende; xyloglukan; kitosan; kitin; molekyldynamisk; montmorillonit.; Kemi; Chemistry; Fiber- och polymervetenskap; Fibre and Polymer Science; Teknisk materialvetenskap; Materials Science and Engineering;

    Abstract : In this thesis, bio-nanocomposites made from two alternative biopolymers and montmorillonite (Mnt) clay have been investigated by molecular modelling. These biopolymers are xyloglucan (XG) and chitosan (CHS), both of which are abundant, renewable, and cost-effective. READ MORE

  6. 9. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis

    Author : Rasmus Karlsson; Ann Cornell; Jan Rossmeisl; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Electrocatalysis; metallic oxides; ruthenium dioxide; titanium dioxide; DSA; doping; selectivity; ab initio modeling; density functional theory; Elektrokatalys; metalloxider; ruteniumdioxid; titandioxid; DSA; dopning; selektivitet; ab initio-modellering; täthetsfunktionalteori; Chemical Engineering; Kemiteknik;

    Abstract : Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. READ MORE

  7. 10. Reaction kinetics of NH3-SCR over Cu-CHA from first principles

    Author : Yingxin Feng; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Catalysis; microkinetic modeling; density functional theory; Cu-CHA; ammonia assisted selective catalytic reduction;

    Abstract : Ammonia-assisted selective catalytic reduction (NH3-SCR) is an advanced technology to reduce nitrogen oxide (NOx) emissions from lean-burn engines. NH3 is added to the exhaust gas and reacts selectively with NOx, forming N2 and H2O. READ MORE