Search for dissertations about: "Physics with specialization in Quantum Chemistry"

Found 4 swedish dissertations containing the words Physics with specialization in Quantum Chemistry.

  2. 1. Probing Magnetism at the Atomic Scale:  Non-Equilibrium Statistical Mechanics Theoretical Treatise

    Author : Juan David Vasquez Jaramillo; Jonas Fransson; Rosa Lopez; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Non-Equilibrium Statistical Mechanics; Magnetism; Quantum Optics; Quantum Coherence; RKKY; Colciencias; Equation of Motion; Jauho-Meir-Wingreen Formalism; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik; Physics with specialization in Quantum Chemistry; Fysik med inriktning mot kvantkemi; Physics and Astronomy specializing in Theoretical Physics; Fysik och astronomi med inriktning mot teoretisk fysik;

    Abstract : Here, I present a theoretical study, based on non-equilibrium quantum statistical mechanics and on the non-equilibrium extension to the RKKY intveraction,where I investigate the emergence of magnetism at the atomic scale in adsorbed molecular complexes hosting localized spin moments, at the stake of being probed with scanning tunneling microscopy tip, and being driven by a temperature gradient and gated by an electric field. The scanning tunneling microscopy set up is modeled as a molecular junction with a magnetic molecule embedded within it, where the molecule consists in a set of electronic levels resembling the typical s-p orbitals of a metal hydride or an organometal, and a localized spin moment resembling the magnetic unit hosted by the latter and former type of molecules mentioned. READ MORE

  4. 2. Alexandria: A General Drude Polarizable Force Field with Spherical Charge Density

    Author : Mohammad Mehdi Ghahremanpour; David Van der Spoel; Kresten Lindorff-Larsen; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular mechanics; Force field; Drude oscillator model; Alexandria library; GROMACS; Physics with specialization in Biophysics; Fysik med inriktning mot biofysik;

    Abstract : Molecular-mechanical (MM) force fields are mathematical functions that map the geometry of a molecule to its associated energy. MM force fields have been extensively used for an atomistic view into the dynamic and thermodynamics of large molecular systems in their condensed phase. READ MORE

  5. 3. Stepping into Catalysis : Kinetic and Mechanistic Investigations of Photo- and Electrocatalytic Hydrogen Production with Natural and Synthetic Molecular Catalysts

    Author : Daniel Streich; Leif Hammarström; Reiner Lomoth; Clifford Kubiak; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Artificial photosynthesis; photocatalysis; electrocatalysis; hydrogen production; proton reduction; hydrogenase; iron complex; active site model; catalytic mechanism; transient absorption; spectroscopy; electrochemistry; cyclic voltammetry; Kemi med inriktning mot kemisk fysik; Chemistry with specialization in Chemical Physics;

    Abstract : In light of its rapidly growing energy demand, human society has an urgent need to become much more strongly reliant on renewable and sustainable energy carriers. Molecular hydrogen made from water with solar energy could provide an ideal case. READ MORE

  6. 4. MATTER-ANTIMATTER INTERACTIONS : The hydrogen-antihydrogen system and antiproton-matter interactions

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

    Abstract : 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. READ MORE