Search for dissertations about: "Molecular configurations"

Showing result 1 - 5 of 79 swedish dissertations containing the words Molecular configurations.

  2. 1. Surface and Bulk Reactivity of Iron Oxyhydroxides : A Molecular Perspective

    Author : Xiaowei Song; Jean-François Boily; Glenn Waychunas; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Iron oxyhydroxide; adsorption; water; carbon dioxide; FTIR; molecular resolution;

    Abstract : Iron oxyhydroxide (FeOOH) mineral plays an important role in a variety of atmospheric, terrestrial and technological settings. Molecular resolution of reactions involving these minerals is thereby required to develop a fundamental understanding of their contributions in processes taking place in the atmosphere, Earth’s upper crust as well as the hydrosphere. READ MORE

  4. 2. Simulations of ultrafast photon-matter interactions for molecular imaging with X-ray lasers

    Author : Ibrahim Eliah Dawod; Nicusor Timneanu; Carl Caleman; Adrian P. Mancuso; Lars Schäfer; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; X-ray free-electron laser; molecular dynamics; radiation damage; plasma simulations; density functional theory¸ coherent diffractive imaging; protein structure; X-ray crystallography; single particle imaging;

    Abstract : Biological structure determination has had new avenues of investigation opened due to the introduction of X-ray free-electron lasers (XFELs). These X-ray lasers provide an extreme amount of photons on ultrafast timescales used to probe matter, and in particular biomolecules. READ MORE

  5. 3. 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

  6. 4. Fundamental interactions in transition metal reactions

    Author : Michael R. Coates; Michael Odelius; Markus Kowalewski; Abhik Ghosh; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; electronic structure; multiconfigurational; density functional theory; molecular dynamics; excited state molecular dynamics; non-adiabatic dynamics; solvation; organometallic complexes; x-ray absorption spectroscopy; photoelectron spectroscopy; time-resolved spectroscopy; femtosecond; picosecond; kemisk fysik; Chemical Physics;

    Abstract : Transition metal complexes that participate in homogeneous reactions often perform the role of a catalyst, facilitating novel reaction pathways. When these complexes are pushed away from their equilibrium, the arrangement of the coordinating ligands around the metal center is perturbed and new reaction pathways are opened. READ MORE

  7. 5. Bioelectronic Nanosensor Devices for Environmental and Biomedical Analysis

    Author : Klas Risveden; Tillämpad biokemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Regional Ion Sensitive Field Effect Transistor; Region Ion Sensitive Field Effect Transistor; RISFET; Conducting channel; Bioelectronic Nanosensor; Bioelectronic; Biosensor; Nanosensor; Chemical Sensor; Sensor; Semiconductor sensor; Single molecule trapping; Scaling; Protein trapping; Nanoelectronics; Lab-on-a-chip; pico-ammeter; Nanobiosensor; Sample Applicator; Sequential Batch Analysis; Sequential Batch Analysis System; SBAS; Nanowire; Branched nanowire structure; Nanotree; Nanorod; Nano processing; Micro processing; Electron Beam Lithography; EBL; UV-lithography; Molecular Imprinting; DUV-lithography; Moleculary Imprinted Polymers; MIP; Biomimetics; QCM; Biomimetic sensor; Quartz Crystal Microbalance; QCM-D; Nanoparticles; Acetylcholine esterase; Glucose oxidase; Glucose; Gluconolactone; Propranolol; Gluconate; Carbofuran; Neurotoxic; Environmental analysis; Biomedical Analysis; Biotechnology; Medicine; Pesticide; Food Technology; Analyis; Flow Injection Analysis; FIA; Scanning Probe Microscopy; Scanning Kelvin Probe Microscopy; SPM; KPM; AFM; SKM; KPFM; SKPM; Nanostructures.; Atomic Force Microscopy; KFM;

    Abstract : A new type of Bioelectronic Nanosensor Device with potential applications in medicine,biotechnology and environmental analysis was designed. The nanosensor is based on RISFET (Regional Ion Sensitive Field Effect Transistor) technology. READ MORE