Sökning: "van der Waals"

Visar resultat 1 - 5 av 123 avhandlingar innehållade orden van der Waals.

  1. 1. van der Waals Density Functionals

    Författare :Ylva Andersson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; van der Waals molecules; physisorption; van der Waals interactions; density-functional theory; exchange-correlation energy; scanning-force microscopy; adhesion;

    Sammanfattning : Methods using local or semi local approximations (LDA, GGA etc.) for the exchange-correlation energy in the density-functional theory (DFT) do not include van der Waals interactions. LÄS MER

  3. 2. 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

  4. 3. Density functional for van der Waals forces at surfaces

    Författare :Erika Hult; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; physisorption; surfaces; exchange-correlation energy; van der Waals forces; adhesion; density-functional theory;

    Sammanfattning : .... LÄS MER

  5. 4. Chemoinformetics for green chemistry

    Författare :Tao Liu; Tomas Öberg; Ian Nicholls; Bert van Bavel; Linnéuniversitetet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; QSPR; PLS; Chemometrics; Chemoinformatics; Environmental chemistry; Miljökemi; Environmental Chemistry; Miljökemi;

    Sammanfattning : This thesis focuses on the development of quantitative structure-activity relationship (QSPR) models for physicochemical properties, e.g., vapor pressure and partitioning coefficients. Such models can be used to estimate environmental distribution and transformation of the pollutants or to characterize solvents properties. LÄS MER

  7. 5. New insights into principles of scaffolds design for bone application

    Författare :Hongji Yan; Tim Bowden; Hong Qian; Martijn van Griensven; Uppsala universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Chondroitin sulfate; hyaluronic acid; pH; cross-linking chemistry; bone morphogenetic protein; lithium; mesenchymal stem cell; in vivo.; Engineering Science with specialization in Nanotechnology and Functional Materials; Teknisk fysik med inriktning mot nanoteknologi och funktionella material;

    Sammanfattning : This thesis presents deeper insights into bone applicable biomaterials’ design. Poor affinity of BMP-2 towards scaffolds required supra-physiological dose administration. Though molecules containing sulfate could sustain BMP-2 release, side effects occurred due to BMP-2 supra-dose, or these sulfate-containing biomolecules. LÄS MER