Sökning: "beräkningskemi"

Visar resultat 16 - 20 av 66 avhandlingar innehållade ordet beräkningskemi.

  1. 16. Numerical study of dense particle flows under planar shear

    Författare :Junhao Dong; Beräkningskemi; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; dense suspension; granular flow; shear thickening; oscillatory flow; rheology; Discrete element method;

    Sammanfattning : In this thesis I conducted numerical simulations to study the flow behavior of dense particle flows composed of hard particles under planar shear using the discrete element method. The simulations were carried out in two dimensional systems, where the particles are modelled as circular discs. The discs are non-Brownian and neutrally buoyant. LÄS MER

  3. 17. Free-energy studies of ligand-binding affinities

    Författare :Vilhelm Ekberg; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; free energy perturbation; drug design; ligand-binding affinity; entropy; molecular mechanics; molecular dynamics;

    Sammanfattning : In drug discovery, it is of utmost importance to accurately calculate the free energies of binding ligands to various protein targets, such as enzymes and receptors. We have assessed and used computational tools for this aim, most of them based on molecular dynamics (MD) simulations. LÄS MER

  4. 18. Assessing the structural and dynamical properties of concentrated solutions of the disordered proteins Histatin 5 and its tandem repeat

    Författare :Eric Fagerberg; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Simulation; IDP; crowding;

    Sammanfattning : Intrinsically disordered proteins are distinguished by a lack of distinct three-dimensional structure, existing instead as an ensemble of heterogenous structures. In this research, the effect of crowding on these proteins is investigated using a combined approach of experiment and computer simulation, mainly using coarse-grained simulation models to make simulation computationally feasible at the high concentration conditions crowding is displayed. LÄS MER

  5. 19. Calculated Potential Energy Surfaces and Vibrational Analysis

    Författare :Niclas Forsberg; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Benzene; HCO; NEMO; Imaginary Level Shift; Double Harmonic Approximation; Potential Energy Surface; CASPT2; Franck-Condon Factors; CASSCF; p-Benzosemiquinone; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Sammanfattning : The focus of this thesis is on the calculation of potential energy surfaces and on the study of vibrational properties. For example: - We have developed a new method for calculation of Franck-Condon factors. - We have calculated full energy surfaces of the ground (X2A’) the excited (B2A’) states of the formyl radical. LÄS MER

  7. 20. Quantum chemical characterization of oxide nanoparticles and interactions on their surfaces

    Författare :Marta Galynska; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; cluster models; TiO2 nanoparticles; anatase; rutile; brookite; group-IV oxides; DFT;

    Sammanfattning : Titanium dioxide and related oxide materials have been investigated using density functional theory calculations. Nanocrystalline particles were modelled by a finite cluster approach. LÄS MER