Sökning: "NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry"

Visar resultat 1 - 5 av 172 avhandlingar innehållade orden NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry.

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

    Detta är en avhandling från Avdelningen för teoretisk kemi

    Författare :Anders Öhrn; Lund University.; Lunds universitet.; [2008]
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  2. 2. Quantum photoelectrochemistry : Theoretical studies of organic adsorbates on metal oxides surfaces

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Petter Persson; Uppsala universitet.; [2000]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; Quantum Chemistry; kvantkemi; Quantum chemistry; Quantum chemistry; photoelectrochemistry; metal oxide surfaces; organic adsorbates; Kvantkemi;

    Sammanfattning : Interactions between organic molecules and transition metal oxide surfaces have been investigated by means of quantum chemical calculations. The studies have been aimed at understanding electrode-adsorbate interactions in photoelectrochemical devices, such as dye-sensitized solar cells. LÄS MER

  3. 3. Theoretical Studies of Cytochrome P450

    Detta är en avhandling från Department of Theoretical Chemistry, Lund University

    Författare :Patrik Rydberg; Lund University.; Lunds universitet.; [2007]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; Proteins; enzymology; Proteiner; enzymologi; Theoretical chemistry; transition-state force field; peroxidase; theoretical chemistry; molecular dynamics; density functional theory; cytochrome P450; porphyrin; haem; heme; kvantkemi; Teoretisk kemi;

    Sammanfattning : The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part in both endogenous and exogenous metabolism. They are primarily mono-oxygenases and perform a wide range of reactions. LÄS MER

  4. 4. Development and Implementation of Methods in Theoretical Chemistry

    Detta är en avhandling från Theoretical Chemistry, Lund University

    Författare :Jesper Wisborg Krogh; Lund University.; Lunds universitet.; [2006]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; UO2; Electrostatic potential; Photo dissociation; Nuclear Quadrupole Moment; Relativity; RASSCF; LoProp; Method development; Parallelization; Sn; Bromoiodomethane; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Sammanfattning : The method development research in the field of theoretical chemistry is the never ending quest for methods that are faster, gives more accurate results, and expands the possibilities. The work in this thesis is no exception to that statement. LÄS MER

  5. 5. Quantum Chemical Interpretation of Protein Crystal Structure

    Detta är en avhandling från Theoretical Chemistry, Lund University

    Författare :Kristina Nilsson; Lund University.; Lunds universitet.; [2003]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; structure; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; protein; ComQum-X; Hess2FF; QM MM; hetero-compound; metal; oxidation state; protonation; force field; quantum refinement; refinement;

    Sammanfattning : An initial model in the crystallographic structure determination process, usually contains many errors. To produce an accurate model, one must carry out several cycles of crystallographic refinement. LÄS MER