Search for dissertations about: "Molecular simulations"

Showing result 1 - 5 of 643 swedish dissertations containing the words Molecular simulations.

  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. Molecular structure and dynamics of liquid water : Simulations complementing experiments

    Author : Daniel Schlesinger; Lars G. M. Pettersson; Paola Gallo; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; liquid water; supercooled water; molecular simulation; evaporative cooling; teoretisk fysik; Theoretical Physics;

    Abstract : Water is abundant on earth and in the atmosphere and the most crucial liquid for life as we know it. It has been subject to rather intense research since more than a century and still holds secrets about its molecular structure and dynamics, particularly in the supercooled state, i. e. the metastable liquid below its melting point. READ MORE

  5. 3. Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters

    Author : Michael Gatchell; Henning Zettergren; Henrik Cederquist; Henning Schmidt; Joachim Burgdörfer; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; PAHs; Fullernes; Reactions; Clusters; Interstellar Medium; Fragmentation; Non-Statistical Fragmentation; Collisions; Experiments; Molecular Dynamics; Density Functional Theory; fysik; Physics;

    Abstract : When molecules are excited by photons or energetic particles, they will cool through the emission of photons, electrons, or by fragmenting. Such processes are often thermal as they occur after the excitation energy has been redistributed across all degrees-of-freedom in the system. READ MORE

  6. 4. Ligand binding and enzyme catalysis studied by molecular dynamics simulations

    Author : Tomas Hansson; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; Molecular biology; Molekylärbiologi; molekylärbiologi; Molecular Biology;

    Abstract : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. READ MORE

  7. 5. Structure, Dynamics and Thermodynamics of Liquid Water : Insights from Molecular Simulations

    Author : Kjartan Thor Wikfeldt; Lars G. M. Pettersson; Francesco Sciortino; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Liquid water; supercooled water; diffraction; structure modeling; molecular dynamics; x-ray spectroscopy; EXAFS; SAXS; Physics; Fysik; Theoretical Physics; teoretisk fysik;

    Abstract : Water is a complex liquid with many unusual properties. Our understanding of its physical, chemical and biological properties is greatly advanced after a century of dedicated research but there are still many unresolved questions. READ MORE