Sökning: "Molecular configurations"

Visar resultat 6 - 10 av 79 avhandlingar innehållade orden Molecular configurations.

1. 6. Combined Quantum Mechanical and Molecular Dynamics study of paramagnetic complexes : Towards an understanding of electronic spin relaxation

   Författare :Shehryar Khan; Michael Odelius; Jozef Kowalewski; Juha Vaara; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; quantum chemistry; zero-field splitting; kemisk fysik; Chemical Physics;

   Sammanfattning : The prime objectives of contrast agents in Magnetic Resonance Imaging (MRI) is to accelerate the relaxation rate of the solvent water protons in the surrounding tissue. Paramagnetic relaxation originates from dipole-dipole interactions between the nuclear spins and the fluctuating magnetic field induced by unpaired electrons. LÄS MER

3. 7. Towards Mixed Molecular Layers for Dye-Sensitized Solar Cells : A Photoelectron Spectroscopy Study

   Författare :Johan Oscarsson; Håkan Rensmo; Erik Johansson; Anders Hagfeldt; Gunnar Öhrwall; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; dye-sensitized solar cell; DSC; mesoscopic solar cell; photoelectron spectroscopy; PES; XPS; interface; TiO2; NiO; co-adsorption; co-adsorbent; collaborative sensitization; mixed molecular layers; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : The increasing demand for renewable energy has led to substantial research on different solar cell technologies. The dye-sensitized solar cell (DSC) is a technology utilizing dye molecules for light absorption. LÄS MER

4. 8. Theoretical Actinide Chemistry – Methods and Models

   Författare :Pernilla Wåhlin; Ulf Wahlgren; Luis Seijo; Stockholms universitet; []
   Nyckelord :Actinide; Quantum chemistry; Wave function; Density functional theory; Solvent models; Water exchange; Molecular configurations; Multi-reference density functional method; teoretisk fysik; Theoretical Physics;

   Sammanfattning : The chemistry of actinides in aqueous solution is important, and it is essential to build adequate conceptual models and develop methods applicable for actinide systems. The complex electronic structure makes benchmarking necessary. LÄS MER

5. 9. Molecular Alligator Clips: A Study of Metal-Molecule Contacts for Molecular Electronics

   Författare :Anton Grigoriev; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nonequilibrium Green s functions; single crystal surfaces; nanostructures; chemisorption; selenium; low index single crystal surface; density functional calculations; organic molecules; sulphur; nonequilibrium electron transport; gold;

   Sammanfattning : In this thesis we present a computational study of the elementary building blocks for molecular electronics, interconnected electronic devices with critical dimensions below 5 nm. Building electronic circuits on that scale requires stable connection between the various parts of the device and to the macroscopic metal electrodes, needed for power supply, support and integration with conventional electronics. LÄS MER

7. 10. Structure, dynamics and reactivity of low-oxidation state iron complexes in solution studied by ab initio molecular dynamics simulations and advanced quantum chemistry calculations

   Författare :Michael R. Coates; Michael Odelius; Bo Durbeej; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; kemisk fysik; Chemical Physics;

   Sammanfattning : Third row (3d) metals, such as iron have become a candidate for a broad class of photocatalysts that have a large abundance on Earth and a low toxicity to humans and the environment. Unlike many commonly used photocatalysts that contain expensive precious metals, iron is cheap. LÄS MER