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Visar resultat 1 - 5 av 64 avhandlingar som matchar ovanstående sökkriterier.

1. 1. Theoretical Design of Molecular Photonic Materials

   Författare :Yanhua Wang; Yi Luo; David Beljonne; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Optical property; Molecular material; Solvent environment; Nuclear vibrations; Aggregation effect; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : This thesis presents a theoretical study on optical properties of molecular materials. Special emphasis has been put on the influence of solvent environment, nuclear vibrations, and aggregation effects on molecular properties like linear and nonlinear polarizabilities, one- and two-photon absorption probabilities. LÄS MER

3. 2. Geometrical Structure, Phase Diagrams, and Core-Level Binding Energiesof Metal Surfaces: Calculations, Simulations, and Experiments

   Författare :Mikael Borg; Synkrotronljusfysik; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; adsorption; chemical shifts; low energy electron diffraction; Monte Carlo simulations; Condensed matter:electronic structure; electrical; magnetic and optical properties; Kondenserade materiens egenskaper:elektronstruktur; spectroscopy; relaxation; magnetic resonance; supraconductors; spektroskopi; magnetisk resonans; supraledare; egenskaper elektriska; magnetiska och optiska ; molecular vibrations; density functional theory; single crystal surfaces; core-level photoemission; metal surfaces; Fysicumarkivet A:2003:Borg;

   Sammanfattning : This thesis concerns clean and adsorbate covered metal surfaces and surface alloys. These systems have been studied using theoretical and experimental methods. In the first part of the thesis, the different techniques that have been utilized in this work are presented, and the included publications are summarized. LÄS MER

4. 3. The choreography of protein vibrations : Improved methods of observing and simulating the infrared absorption of proteins

   Författare :Eeva-Liisa Karjalainen; Andreas Barth; Astrid Gräslund; Timothy A. Keiderling; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Infrared spectroscopy; FTIR; protein; atpase; amyloid; caged compound; amide I; transition dipole coupling; exciton theory; simulation; Molecular biophysics; Molekylär biofysik; Biophysics; biofysik;

   Sammanfattning : The work presented in this thesis has striven toward improving the capability to study proteins using infrared (IR) spectroscopy. This includes development of new and improved experimental and theoretical methods to selectively observe and simulate protein vibrations. LÄS MER

5. 4. An Infrared Study of Intermolecular Interactions in Gaseous Hydrogen Bonded Molecular Complexes

   Författare :René Wugt Larsen; Lunds universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; intermolecular potential energy surface; Physical chemistry; Fysikalisk kemi; synchrotron radiation; infrared absorption spectroscopy; intermolecular vibration; molecular complex; Intermolecular interactions; hydrogen bond;

   Sammanfattning : Intermolecular interactions are responsible for the deviations of gases from ideality, determine the three- dimensional structure and folding dynamics of biological molecules, and the binding of molecules to surfaces as in heterogeneous catalysis. The hydrogen bond is the most important intermolecular interaction. LÄS MER

7. 5. Theoretical Description of the Electron-Lattice Interaction in Molecular and Magnetic Crystals

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

   Sammanfattning : 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. LÄS MER