Search for dissertations about: "fysikalisk kemi"

Showing result 1 - 5 of 720 swedish dissertations containing the words fysikalisk kemi.

  1. 1. Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion

    Author : Joakim Halldin Stenlid; Tore Brinck; Thomas Bligaard; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; computational chemistry; density functional theory; chemical interactions; reactivity descriptors; copper corrosion; surface and materials science; nucleophilic substitution reactions; heterogeneous catalysis; transition metal oxides; nanotechnology; beräkningskemi; täthetsfunktionalteori; kemiska interaktioner; reaktivitetsdeskriptorer; kopparkorrosion; yt- och materialvetenskap; nukleofila substitutionsreaktioner; heterogen katalys; överångsmetalloxider; nanoteknologi; Kemi; Chemistry;

    Abstract : The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. READ MORE

  2. 2. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals

    Author : Yuan Liu; Lars Ojamäe; Per-Olov Käll; Ben Slater; Linköpings universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES;

    Abstract : In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. READ MORE

  3. 3. Synthesis of Biomimetic Systems for Proton and Electron Transfer Reactions in the Ground and Excited State

    Author : Giovanny A. Parada; Sascha Ott; Ana Moore; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Solar energy conversion; artificial photosynthesis; hydrogen bonds; excited state intramolecular proton transfer; tautomerization; proton-coupled electron transfer; photosensitizer; ruthenium complex.; Chemistry with specialization in Organic Chemistry; Kemi med inriktning mot organisk kemi;

    Abstract : A detailed understanding of natural photosynthesis provides inspiration for the development of sustainable and renewable energy sources, i.e. a technology that is capable of converting solar energy directly into chemical fuels. This concept is called artificial photosynthesis. READ MORE

  4. 4. 5-Aminolevulinic acid and derivatives thereof : properties, lipid permeability and enzymatic reactions

    Author : Edvin Erdtman; Leif Eriksson; Tore Brinck; Örebro universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; 5-Aminolevulinic acid; tautomerization; PDT; DFT; MM; QM MM; Porphobilinogen synthase; Uroporphyrinogen III decarboxylase; membrane penetration; enzyme mechanism; Biophysical chemistry; Biofysikalisk kemi; Quantum chemistry; Kvantkemi; Theoretical chemistry; Teoretisk kemi; Fysikalisk kemi; Physical Chemistry; Biochemistry; Biokemi;

    Abstract : 5-aminolevulinic acid (5-ALA) and derivatives thereof are widely usedprodrugs in treatment of pre-malignant skin diseases of the cancer treatmentmethod photodynamic therapy (PDT). The target molecule in 5-ALAPDTis protoporphyrin IX (PpIX), which is synthesized endogenously from5-ALA via the heme pathway in the cell. READ MORE

  5. 5. Experimental and quantum-chemical studies of the surface interactions between organic molecules and nanocrystals of (a) RE2O3 (RE = Y or Gd); and (b) TiOb2

    Author : Henrik Pedersen; Per-Olov Käll; Lars-Johan Norrby; Linköpings universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; Oorganisk kemi; Physical chemistry; Fysikalisk kemi;

    Abstract : The increasing interest for using nanocrystals in bio-medical and optical applications has highlighted the need of molecular functionalisation of nanocrystals. Knowledge of how to attach molecules to the nanocrystal surface is a key factor. READ MORE