Sökning: "beräkningskemi"

Visar resultat 11 - 15 av 66 avhandlingar innehållade ordet beräkningskemi.

  1. 11. Assessing Structural and thermodynamical properties of IDP's through Synchrotron X-ray Scattering and Monte Carlo Simulations

    Författare :Carolina Cragnell; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; intrinsically disordered proteins; histatin 5; β-casein; small angle x-ray scattering; Monte Carlo Simulations; coarse graining;

    Sammanfattning : .... LÄS MER

  3. 12. Extending relativistic linear response theory to address solvent effects

    Författare :Joel Creutzberg; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Response theory; Polarizable embedding; Complex Polarization Propagator; Relativistic effects;

    Sammanfattning : The central aim of this thesis is to derive, implement and test new methods to calculate various types of spectroscopies of compounds containing heavy elements in an aqueous environment. Methods that can target such systems have to consider the following:(i) It is crucial to take relativistic effects into account. LÄS MER

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

    Författare :Fernando Luis Barroso Da Silva; Beräkningskemi; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  5. 14. Thermodynamics and Structure of Plate-Like Particle Dispersions

    Författare :Maxime Delhorme; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Charge anisotropy; Gel phase; Model clay system; Liquid-crystal phases; Plate-like particles; Simulations; Statistical mechanics;

    Sammanfattning : A considerable amount of mineral particles are found to have a plate-like shape. The work in this thesis concerns theoretical investigations, using Monte Carlo method, of the properties of such particles in aqueous solutions. LÄS MER

  7. 15. Reaction mechanism of metalloenzymes studied by theoretical methods

    Författare :Geng Dong; Beräkningskemi; []
    Nyckelord :Metalloenzymes; Reaction mechanism; QM MM; DFT; DMRG; CAS-srDFT; Big-QM; QTCP;

    Sammanfattning : Metalloenzymes catalyse a wide variety of reactions in nature. In the thesis, I have studied the reaction mechanism of three metalloenzymes, viz. LÄS MER