Search for dissertations about: "NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry"

Showing result 6 - 10 of 189 swedish dissertations containing the words NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry.

  2. 6. Quantum optics in constrained geometries

    Author : Björn Hessmo; Uppsala universitet; []
    Keywords : 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. 7. Quantum Chemistry for Large Systems

    Author : Elias Rudberg; Pawel Salek; Christian Ochsenfeld; KTH; []
    Keywords : 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

  5. 8. Theoretical Studies of Cytochrome P450

    Author : Patrik Rydberg; Beräkningskemi; []
    Keywords : 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;

    Abstract : 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. READ MORE

  6. 9. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations

    Author : Iulia Emilia Brumboiu; Barbara Brena; Biplab Sanyal; Olle Eriksson; Jakob Schiøtz; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; materials theory; electronic structure; photoelectron spectroscopy; near-edge X-ray absorption fine structure; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik; Materialvetenskap; Materials Science;

    Abstract : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. READ MORE

  7. 10. Quantum Chemical Studies of Mechanisms and Stereoselectivities of Organocatalytic Reactions

    Author : Peter Hammar; Hans Ågren; Fahmi Himo; Gregori Ujaque; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi; Organic chemistry; Organisk kemi;

    Abstract : As the field of organocatalysis is growing, it is becoming more important to understand the specific modes of action of these new organic catalysts. Quantum chemistry, in particular density functional theory, has proven very powerful in exploring reaction mechanisms as well as selectivities in organocatalytic reactions, and is the tool used in this thesis. READ MORE