Search for dissertations about: "Molecular crystals"

Showing result 1 - 5 of 201 swedish dissertations containing the words Molecular crystals.

  2. 1. Molecular Electronics : A Theoretical Study of Electronic Structure of Bulk and Interfaces

    Author : Mikael Unge; Sven Stafström; Mads Brandbyge; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular electronics; electron transport; disorder; localization; long-range correlation; organometallic magnets; interface dipole; Computational physics; Beräkningsfysik;

    Abstract : This thesis deals with theoretical studies of the electronic structure of molecules used in the context of molecular electronics. Both studies with model Hamiltonians and first principle calculations have been performed. READ MORE

  4. 2. Theoretical Description of the Electron-Lattice Interaction in Molecular and Magnetic Crystals

    Author : Elham Mozafari; Igor A. Abrikosov; Sven Stafström; George Malcolm Stocks; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular crystals; Charge transport; Polaron; Magnetic materials; Paramagnetic state; Molecular dynamics;

    Abstract : Electron-lattice interactions are often considered not to play a major role in material's properties as they are assumed to be small, the second-order effects. However, this study shows the importance of taking these effects into account in the simulations. READ MORE

  5. 3. Bound by long-range interactions: Molecular crystals and benzene on Cu(111)

    Author : Kristian Berland; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; DFT; diffusion barriers; sparse matter; platonic hydrocarbons; molecular crystals; van der Waals density functional vdW-DF ; van der Waals forces; London-dispersion forces; self-assembly; hexamine; molecular overlayers; electronic structure; Friedel oscillations; soft matter; surface-mediated interactions; physiosorption;

    Abstract : This thesis investigates molecular systems bound by long-range interactions. Westudy molecular crystals held together by van der Waals forces and the physisorption of benzene (Bz) on Cu(111). READ MORE

  6. 4. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials

    Author : Qiong Zhang; Hans Ågren; Robert J. Woods; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics simulation; carbohydrate; cellulose; xyloglucan; cyclodextrin; Molecular biology; Molekylärbiologi;

    Abstract : The present thesis honors contemporary molecular dynamics simulation methodologies which provide powerful means to predict data, interpret observations and widen our understanding of the dynamics, structures and interactions of carbohydrate systems. With this as starting point my thesis work embarked on several cutting edge problems summarized as follows. READ MORE

  7. 5. Complex Oxide Photonic Crystals

    Author : Dzmitry Dzibrou; Alex Grishin; Peter Lazor; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Photonic crystals; magneto-optical effects; refractive index; iron garnet; Optics; Optik;

    Abstract : Microphotonics has been offering a body of ideas to prospective applicationsin optics. Among those, the concept of photonic integrated circuits (PIC’s) has recently spurred a substantial excitement into the scientific community. Relisation of the PIC’s becomes feasible as the size shrinkage of the optical elements is accomplished. READ MORE