Sökning: "Intermolecular interactions"

Visar resultat 11 - 15 av 91 avhandlingar innehållade orden Intermolecular interactions.

  1. 11. Van der Waals Interactions in Density Functional Theory

    Författare :Erika Hult; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; van der Waals interaction; exchange-correlation energy; adhesion; intermolecular forces; physisorption; density functional theory;

    Sammanfattning : Density functional theory is a very important method for calculating ground-state properties for atoms, molecules and solids. Albeit exact in principle, its implementation requires an approximation for the so-called exchange-correlation energy. LÄS MER

  3. 12. Structural Aspects of Halocuprate and Haloargentate Anions in Supramolecular Systems

    Författare :Catrin Hasselgren; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; coordination chemistry; molecular modelling; supramolecular chemistry; haloacuprate; mass spectrometry; density functional theory; haloargentate; intermolecular interactions;

    Sammanfattning : There is a growing interest in designing and engineering crystals of compounds with desired structures and properties. In this context, a better understanding of the intermolecular interactions present in crystals is of importance and much work is currently being directed towards this goal. LÄS MER

  4. 13. Development and Application of a First Principle Molecular Model for Solvent Effects

    Författare :Anders Öhrn; Beräkningskemi; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  5. 14. Biomolecular interactions at model interfaces : a self-assembled monolayer approach

    Författare :Sofia Svedhem; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : The overall aim of this thesis has been to explore the use of self-assembled monolayers (SAMs) in model studies of biomolecular binding at interfaces. Molecular details of interfaces are difficult to address experimentally, and in spite of the fact that interactions in the living system commonly occur at interfaces, e.g. LÄS MER

  7. 15. Electronic and Geometric Structure of Phthalocyanines on Metals

    Författare :Masumeh-Nina Shariati; Maria Novella Piancastelli; Carla Puglia; Kajsa Uvdal; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; monolayer; multilayer; metal-free phthalocyanine; metal phthalocyanine; interaction; intermolecular; adsorbate-substrate; XPS; XAS; STM; DFT; alkali; metallization;

    Sammanfattning : Adsorption of monolayers and multilayers of metal-free and metal phthalocyanines molecules on metal surfaces has been investigated using complementary microscopic and synchrotron-based spectroscopic techniques. It was observed by STM measurements that at monolayer coverage the adsorption direction of the metal-free phthalocyanine molecules with respect to the gold surface vary as a function of temperature, i. LÄS MER