Sökning: "computational chemistry"
Visar resultat 6 - 10 av 336 avhandlingar innehållade orden computational chemistry.
6. Reactions of aqueous radiolysis products with oxide surfaces : An experimental and DFT study
Sammanfattning : 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. LÄS MER
7. Exploring new protic ionic liquids: From synthesis to fundamental properties
Sammanfattning : 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. LÄS MER
8. Methane oxidation over palladium oxide. From electronic structure to catalytic conversion
Sammanfattning : 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. LÄS MER
9. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals
Sammanfattning : 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. LÄS MER
10. Hydration of oxo anions : a combined computational and experimental structure and dynamics study in aqueous solutions
Sammanfattning : 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. LÄS MER