Sökning: "Intermolecular interactions"

Visar resultat 6 - 10 av 91 avhandlingar innehållade orden Intermolecular interactions.

  1. 6. Roles of intermolecular interactions in amyloid fibril formation mechanisms

    Författare :Tony Werner; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; disulfide-bonds; Atox1; α-synuclein; Aggregation; protein interactions; Parkinson’s disease; β-parvalbumin; macromolecular crowding; osmolytes; Amyloid fibrils;

    Sammanfattning : Amyloid fibrils, a major pathological feature of several neurodegenerative disorders, are highly stable, insoluble aggregates of misfolded proteins. The formation of such aggregates involves a complex equilibrium between protein monomers, different on- and off-pathway transient oligomeric species, and amyloid fibrils. LÄS MER

  3. 7. First-principles calculations of long-range intermolecular dispersion forces

    Författare :Auayporn Jiemchooroj; Bo E. Sernelius; Irina Yakimenko; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; van der Waals forces; dispersion forces; intermolecular interactions; dispersion coefficients; polarizability; Physics; Fysik;

    Sammanfattning : This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules as expressed in terms of the C6 dipole-dipole dispersion coefficients. In a series of publications, it has been shown by us that the complex linear polarization propagator method provides accurate ab initio and first-principles density functional theory values of the C6 dispersion coefficients in comparison with those reported in the literature. LÄS MER

  4. 8. Secondary Interactions in Symmetric Double Bond Formation Catalysed by Molecular Ruthenium Complexes

    Författare :Oleksandr Kravchenko; Licheng Sun; Roger Alberto; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; homogeneous catalysis; transition metal catalysis; ruthenium catalyst; olefin metathesis; dynamic covalent chemistry; water oxidation; solar fuels; Ru-bda; secondary interactions; hydrophobic interactions; π-π stacking; homogen katalys; övergångsmetallkatalys; rutheniumkatalysator; olefinmetates; dynamisk kovalent kemi; vattenoxidation; solbränslen; Ru-bda; sekundära interaktioner; hydrofoba interaktioner; π-π stapling; Kemi; Chemistry;

    Sammanfattning : Chemistry has a tremendous impact on everyone’s life, although society does not always realize its power and ubiquity. In recent years, improved economy and sustainability of chemical processes has become a worldwide priority. LÄS MER

  5. 9. Modeling of intra- and intermolecular potentials

    Författare :Stevica Brdarski; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; N-formylglycinamide; formamide; water dimer; quantum chemistry; molecular dynamics simulations; repulsion modeling; perturbation theory; NEMO; molecular interactions; Teoretisk kemi; kvantkemi;

    Sammanfattning : Modeling of interactions between molecules is investigated by theoretical means within the NEMO model. The model is based on a partitioning of the interaction energy at the Hartree-Fock level into first- and second-order perturbation theory. The interaction energy is given as a sum of electrostatic, induction, repulsion, and dispersion energies. LÄS MER

  7. 10. Non-covalent Modification of Graphene and MoS2 Synthesis and Characterization of Charged Molecules and Two-Dimensional Materials

    Författare :Steffen Brülls; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; sensors.; molybdenum disulfide; intermolecular interactions; charged π-conjugated systems; doping; non-covalent interactions; functionalization; cation; Graphene; anion;

    Sammanfattning : Graphene is a material of superlatives. It has unique properties, which are explored in various areas of interdisciplinary research. Graphene can improve the properties of other materials or even give them new functions and is therefore a suitable candidate for different sensor applications. LÄS MER