Search for dissertations about: "ab-initio studies of molecules"

Showing result 1 - 5 of 38 swedish dissertations containing the words ab-initio studies of molecules.

  2. 1. Molecular Electronics : Insight from Ab-Initio Transport Simulations

    Author : Jariyanee Prasongkit; Rajeev Ahuja; Magnus Paulsson; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular Electronics; Ab Initio; DNA Sequencing; Nanoscience; Graphene; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : This thesis presents the theoretical studies of electronic transport in molecular electronic devices. Such devices have been proposed and investigated as a promising new approach that complements conventional silicon-based electronics. READ MORE

  4. 2. Computational Studies of Hydrogen Storage Materials : Physisorbed and Chemisorbed  Systems

    Author : Pornjuk Srepusharawoot; Rajeev Ahuja; Puru Jena; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Ab initio molecular dynamics; Ab initio random structure searching; Hydrogen storage materials; Alkaline earth dicarbide; Condensed matter physics; Kondenserade materiens fysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : This thesis deals with first-principles calculations based on density functional theory to investigate hydrogen storage related properties in various high-surface area materials and the ground state crystal structures in alkaline earth dicarbide systems. High-surface area materials have been shown to be very promising for hydrogen storage applications owing to them containing numerous hydrogen adsorption sites and good kinetics for adsorption/desorption. READ MORE

  5. 3. Theoretical studies of small molecules with applications to ion fragment and photoelectron experiments

    Author : David Edvardsson; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Doppler-free kinetic energy release; UV photoelectron spectroscopy; ab initio; potential energy curves; predissociation; spin-orbit coupling; Fysik; Physics; Fysik; fysik; Physics;

    Abstract : .... READ MORE

  6. 4. Synchrotron Radiation Studies of Free and Adsorbed Molecules

    Author : Zhuo Bao; Maria Novella Piancastelli; Svante Svensson; Denis Ceolin; Edwin Kukk; Uppsala universitet; []
    Keywords : Physics; Synchrotron radiation; Auger electron spectroscopy; one-step model; Post Collision Interaction PCI ; theoretical modeling; molecules; adsorbates; UPS; XPS; XAS; NEXAFS; Fysik;

    Abstract : This thesis contains two parts. The first part concerns the research work on free molecules using synchrotron-radiation-related techniques. Auger electron spectra of two free open-shell molecules, O2 and NO, were studied experimentally and theoretically. READ MORE

  7. 5. Mechanisms of Anion Reactions from the lab to ionospheres

    Author : Fredrik Lindén; Wolf D. Geppert; Henrik Cederquist; Henning Zettergren; Einar Uggerud; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; ab initio; anion; complex molecules; cross section; electron transfer; heavy ions; ionosphere; nitriles; quantum chemistry; spectroscopy; kemisk fysik; Chemical Physics;

    Abstract : A multitude of heavy neutral and ionic molecules have been discovered by the Cassini Plasma Spectrometer in the ionosphere of Saturn's largest moon Titan. However, only three cyano anions were explicitly identified there, namely CN-, C3N- and C5N-. READ MORE