Search for dissertations about: "Computational Chemistry"

Showing result 6 - 10 of 334 swedish dissertations containing the words Computational Chemistry.

  2. 6. Reactions of aqueous radiolysis products with oxide surfaces : An experimental and DFT study

    Author : Cláudio Miguel Lousada Patrício; Mats Jonsson; Jean-Philippe Renault; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; hydrogen peroxide; hydrogen production; metal; oxides; lanthanide; catalysis; density functional theory; surface; reactions; chemistry; SRA - Energy; SRA - Energi; SRA - Production; SRA - Produktion;

    Abstract : The reactions between aqueous radiolysis products and oxide surfaces are important in nuclear technology in many ways. In solid-liquid systems, they affect (and at the same time are dependent on) both the solution chemistry and the stability of materials under the influence of ionizing radiation. READ MORE

  4. 7. Exploring new protic ionic liquids: From synthesis to fundamental properties

    Author : Eduardo Maurina Morais; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; thermal analysis; acidity; transport properties; DFT; Protic ionic liquids;

    Abstract : The ionic liquid community frequently leverages the selling point that more than a million new ionic liquids could conceivably be created. Nonetheless, the number of commercially available compounds is orders of magnitude lower. READ MORE

  5. 8. Methane oxidation over palladium oxide. From electronic structure to catalytic conversion

    Author : Maxime van den Bossche; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; core-level spectroscopy; heterogeneous catalysis; PdO 101 ; palladium oxide; methane oxidation; microkinetic modelling; density functional theory;

    Abstract : Understanding how catalysts work down to the atomic level can provide ways to improve chemical processes on which our contemporary economy is heavily reliant. The oxidation of methane is one such example, which is important from an environmental point of view. READ MORE

  6. 9. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals

    Author : Yuan Liu; Lars Ojamäe; Per-Olov Käll; Ben Slater; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. READ MORE

  7. 10. Hydration of oxo anions : a combined computational and experimental structure and dynamics study in aqueous solutions

    Author : Lars Eklund; Sveriges lantbruksuniversitet; Sveriges lantbruksuniversitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : The structure and dynamics of several hydrated oxo anions were studied using multiple methodologies. Aqueous solutions of sulfate, sulfite, thiosulfate, peroxysulfate, selenite, selenate, hypochlorite, chlorite, chlorate, perchlorate, bromate, iodate and periodate salts were studied using large angle X-ray scattering (LAXS) and extended X-ray absorption fine structure (EXAFS) spectroscopy. READ MORE