Sökning: "Kemi med inriktning mot kvantkemi"

Hittade 3 avhandlingar innehållade orden Kemi med inriktning mot kvantkemi.

  1. 1. Extending the Reach of Accurate Wavefunction Methods

    Författare :Mickaël G. Delcey; Roland Lindh; Per-Åke Malmqvist; Martin Schütz; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Density fitting; CASSCF; Analytical gradients; Photochemistry; X-ray spectroscopy; Kemi med inriktning mot kvantkemi; Chemistry with specialization in Quantum Chemistry;

    Sammanfattning : Multiconfigurational quantum chemistry methods, and especially the multiconfigurational self-consistent field (MCSCF) and multireference perturbation theory (MRPT2), are powerful tools, particularly suited to the accurate modeling of photochemical processes and transition metal catalysis. However, they are limited by their high computational cost compared to other methods, especially density functional theory. LÄS MER

  3. 2. MATTER-ANTIMATTER INTERACTIONS : The hydrogen-antihydrogen system and antiproton-matter interactions

    Författare :Henrik Stegeby; Roland Lindh; Dage Sundholm; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; antimatter; antiproton; matter-antimatter interactions; hydrogen-antihydrogen system; Kemi med inriktning mot kvantkemi; Chemistry with specialization in Quantum Chemistry;

    Sammanfattning : Ever since antiparticles were discovered their nature has been something of a mystery. They were postulated to be identical to regular particles except for having opposite charge, but this would imply that an equal amount of antiparticles and particles should have been created at the beginning of time. LÄS MER

  4. 3. Quantum Resources for Efficient Excitation Energy Transfer in Natural and Artificial Pigment-Protein Molecular Aggregates

    Författare :Charlotta Bengtson; Erik Sjöqvist; Susana Huelga; Uppsala universitet; []
    Nyckelord :Quantum coherence; quantum correlations; quantum nonlocality; open quantum systems; non-Markovian dynamics; Kemi med inriktning mot kvantkemi; Chemistry with specialization in Quantum Chemistry;

    Sammanfattning : Recently, long-lasting quantum effects in a number of photosynthetic complexes, which are pigment-protein molecular aggregates (PPMAs), were experimentally verified. These findings created an interest in trying to connect the known highly efficient excitation energy transfer (EET) in these systems to the existence of quantum effects such as quantum coherence and quantum correlations. LÄS MER