Search for dissertations about: "molecular dynamics surface"

Showing result 1 - 5 of 225 swedish dissertations containing the words molecular dynamics surface.

  2. 1. Molecular Beam Studies of Ice Surface Properties

    Author : Martina Suter; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Ice; surface; molecular beam; collision; dynamics; surface disorder; water condensation; helium; argon; carbon dioxide;

    Abstract : .... READ MORE

  4. 2. Dynamics in Ceria and Related Materials from Molecular Dynamics and Lattice Dynamics

    Author : Anders Gotte; Kersti Hermansson; Micael Baudin; Anatoly Belonoshko; Uppsala universitet; []
    Keywords : Inorganic chemistry; molecular dynamics; diffusion; surface dynamics; ionic surfaces; Oorganisk kemi;

    Abstract : In discussions of heterogeneous catalysis and other surface-related phenomena, the dynamical properties of the catalytic material are often neglected, even at elevated temperatures. An example is the three-way catalyst (TWC), used for treatment of exhaust gases from combustion engines operating at several hundred degrees Celsius. READ MORE

  5. 3. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials

    Author : Qiong Zhang; Hans Ågren; Robert J. Woods; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics simulation; carbohydrate; cellulose; xyloglucan; cyclodextrin; Molecular biology; Molekylärbiologi;

    Abstract : The present thesis honors contemporary molecular dynamics simulation methodologies which provide powerful means to predict data, interpret observations and widen our understanding of the dynamics, structures and interactions of carbohydrate systems. With this as starting point my thesis work embarked on several cutting edge problems summarized as follows. READ MORE

  6. 4. A theoretical perspective on photoinduced reactions - based on quantum chemical models and non-adiabatic molecular dynamics

    Author : Sambit Das; Michael Odelius; Mårten Ahlquist; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Non-adiabatic dynamics; Molecular dynamics; Surface hopping; TDDFT; X-ray absorption spectroscopy; kemisk fysik; Chemical Physics;

    Abstract : The broad range of applications for photochemical reactions is the result of light-matter interaction at the electronic level. The diverse application of photochemistry in various fields, including photovoltaic materials, molecular switches, and biological systems are due to electronic and structural transformations induced by photoexcitation as well as molecular alteration due to electron and charge transfer. READ MORE

  7. 5. An X-ray Based Spectroscopic Study of Structure Influencing Electrons : Fragmentation, Ultrafast Charge Dynamics and Surface Composition

    Author : Geethanjali Gopakumar; Olle Björneholm; Carl Caleman; Isaak Unger; Ruth Signorell; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Fragmentation; ICD; ETMD; Ultrafast electron dynamics; Surface propensity;

    Abstract : The structure of biomolecules, such as proteins, is intimately connected to the function of the molecules. These structures are often studied using X-ray diffraction. However, the interaction of the X-ray photons with the molecule can excite or ionize its electrons which in turn can causes changes in the molecular structure. READ MORE