Search for dissertations about: "NATURVETENSKAP Kemi Teoretisk kemi"

Showing result 21 - 25 of 488 swedish dissertations containing the words NATURVETENSKAP Kemi Teoretisk kemi.

  2. 21. Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions

    Author : Wei Hu; Yi Luo; Lasse Jensen; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; SERS; IETS; Interface; Chemical Stability; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : In this thesis, we focus on the structural identification of the interface using surface enhanced Raman spectroscopy (SERS) and inelastic electron tunnelling scattering (IETS). Two different molecular junctions, namely gold/ trans-1,2-bis (4-pyridyl) ethylene/gold junction and gold/4,4'-bipyridine/gold junctions in various conditions were studied and the corresponding configurations were determined. READ MORE

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

    Author : Anders Öhrn; Beräkningskemi; []
    Keywords : 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;

    Abstract : 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. READ MORE

  5. 23. Quantum chemical studies of deposition and catalytic surface reactions

    Author : Emil Kalered; Lars Ojamäe; Henrik Pedersen; Per-Olov Käll; Karin Larsson; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Quantum chemical calculations have been used to model chemical reactions in epitaxial growth of silicon carbide by chemical vapor deposition (CVD) processes and to study heterogeneous catalytic reactions for methanol synthesis. CVD is a common method to produce high-quality materials and e.g. READ MORE

  6. 24. Green Propellants

    Author : Martin Rahm; Tore Brinck; Eva Malmström Johnsson; Thomas Klapötke; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; reaction kinetics; ammonium dinitramide; high energy density materials; rocket propellants; chemical spectroscopy; polymer synthesis; Quantum chemistry; Kvantkemi; Physical chemistry; Fysikalisk kemi;

    Abstract : To enable future environmentally friendly access to space by means of solid rocket propulsion a viable replacement to the hazardous ammonium perchlorate oxidizer is needed. Ammonium dinitramide (ADN) is one of few such compounds currently known. READ MORE

  7. 25. Biomimetic Iron Complexes involved in Oxygenation and Chlorination : A Theoretical Study

    Author : Holger Noack; Margareta R. A. Blomberg; Per E. M. Siegbahn; Martin Kaupp; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; biomimetic; iron; density functional theory; intradiol; chlorination; adpic acid; diamond core; reactivity; Bio-inorganic chemistry; Bio-oorganisk kemi; Theoretical chemistry; Teoretisk kemi; kemisk fysik; Chemical Physics;

    Abstract : Biomimetic chemistry is directed towards the simulation of enzymatic reactivity with synthetic analogues. In this thesis a quantum chemical method has been employed to study the mechanism of highly reactive iron-oxo complexes involved in oxygenation and chlorination of organic substrates. READ MORE