Search for dissertations about: "theoretical model"

Showing result 1 - 5 of 2496 swedish dissertations containing the words theoretical model.

  2. 1. Theoretical Studies of Cytochrome P450

    Author : Patrik Rydberg; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; Proteins; enzymology; Proteiner; enzymologi; Theoretical chemistry; transition-state force field; peroxidase; theoretical chemistry; molecular dynamics; density functional theory; cytochrome P450; porphyrin; haem; heme; kvantkemi; Teoretisk kemi;

    Abstract : The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part in both endogenous and exogenous metabolism. They are primarily mono-oxygenases and perform a wide range of reactions. READ MORE

  4. 2. Modelling animal populations

    Author : Åke Brännström; Umeå universitet; []
    Keywords : population model; stochastic population model; population dynamics; discrete time model; Beverton-Holt model; Skellam model; Hassell model; Ricker model; first principles; coupled map lattice; CML; area integral; square function; Mathematics; matematik;

    Abstract : This thesis consists of four papers, three papers about modelling animal populations and one paper about an area integral estimate for solutions of partial differential equations on non-smooth domains. The papers are: I. Å. Brännström, Single species population models from first principles. READ MORE

  5. 3. Development and Application of a First Principle Molecular Model for Solvent Effects

    Author : Anders Öhrn; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; magnetisk resonans; Fysikalisk kemi; Physical chemistry; gränsskikt; Ytkemi; Surface and boundary layery chemistry; spektroskopi; egenskaper elektriska; magnetiska och optiska ; supraledare; Kondenserade materiens egenskaper:elektronstruktur; spectroscopy; relaxation; magnetic resonance; supraconductors; magnetic and optical properties; Kemi; Condensed matter:electronic structure; electrical; Solvent model; Solvochromatic shift; Chemistry; Solvent effects; Solvation; Intermolecular interactions; Quantum chemistry; Statistical mechanics;

    Abstract : A considerable part of chemistry in nature and industry, takes place in an environment of other molecules. Reactions, transitions, interactions or other chemical processes are almost always modified by the environment. READ MORE

  6. 4. Statistical Mechanical Studies of Aqueous solutions and Biomolecular Systems

    Author : Fernando Luis Barroso Da Silva; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; highly charged macromolecules; dielectric discontinuity; dissociation constant; Tanford-Kirkwood model; protein mutation; electrostatic interactions; chemical potential; titration; biomolecules; computer simulations; radial distribution function; electrolyte solutions; continuum model.; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Abstract : This thesis is concerned with theoretical studies of aqueous solutions and biomolecular systems. Part of the present work is to understand equilibrium solvent and solute properties, while the other part is to study processes that occur in these solutions. READ MORE

  7. 5. Theoretical Design of Molecular Photonic Materials

    Author : Yanhua Wang; Yi Luo; David Beljonne; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Optical property; Molecular material; Solvent environment; Nuclear vibrations; Aggregation effect; Theoretical chemistry; Teoretisk kemi;

    Abstract : This thesis presents a theoretical study on optical properties of molecular materials. Special emphasis has been put on the influence of solvent environment, nuclear vibrations, and aggregation effects on molecular properties like linear and nonlinear polarizabilities, one- and two-photon absorption probabilities. READ MORE