Search for dissertations about: "quantum chemistry"

Showing result 1 - 5 of 294 swedish dissertations containing the words quantum chemistry.

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

    Author : Petter Persson; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Quantum chemistry; photoelectrochemistry; metal oxide surfaces; organic adsorbates; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; kvantkemi;

    Abstract : 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. READ MORE

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

    Author : Anders Öhrn; Teoretisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; 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

  3. 3. Quantum optics in constrained geometries

    Author : Björn Hessmo; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; quantum optics; atom optics; complementarity; magnetic traps; laser cooling; quantum information; quantal phases; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; kvantkemi;

    Abstract : When light exhibits particle properties, and when matter exhibits wave properties quantum mechanics is needed to describe physical phenomena. A two-photon source produces nonmaximally entangled photon pairs when the source is small enough to diffract light. It is shown that diffraction degrades the entanglement. READ MORE

  4. 4. 5-Aminolevulinic acid and derivatives thereof : properties, lipid permeability and enzymatic reactions

    Author : Edvin Erdtman; Leif Eriksson; Tore Brinck; Örebro universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; 5-Aminolevulinic acid; tautomerization; PDT; DFT; MM; QM MM; Porphobilinogen synthase; Uroporphyrinogen III decarboxylase; membrane penetration; enzyme mechanism; Biophysical chemistry; Biofysikalisk kemi; Quantum chemistry; Kvantkemi; Theoretical chemistry; Teoretisk kemi; Fysikalisk kemi; Physical Chemistry; Biochemistry; Biokemi;

    Abstract : 5-aminolevulinic acid (5-ALA) and derivatives thereof are widely usedprodrugs in treatment of pre-malignant skin diseases of the cancer treatmentmethod photodynamic therapy (PDT). The target molecule in 5-ALAPDTis protoporphyrin IX (PpIX), which is synthesized endogenously from5-ALA via the heme pathway in the cell. READ MORE

  5. 5. Quantum Chemistry for Large Systems

    Author : Elias Rudberg; Pawel Salek; Christian Ochsenfeld; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; fast multipole method; density matrix purification; sparse matrices; Theoretical chemistry; Teoretisk kemi;

    Abstract : This thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree-Fock calculations. READ MORE