Search for dissertations about: "cluster calculations"
Showing result 1 - 5 of 100 swedish dissertations containing the words cluster calculations.
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1. A Treatise on the Geometric and Electronic Structure of Clusters : Investigated by Synchrotron Radiation Based Electron Spectroscopies
Abstract : Clusters are finite ensembles of atoms or molecules with sizes in the nanometer regime (i.e. nanoparticles). This thesis present results on the geometric and electronic structure of homogeneous and heterogeneous combinations of atoms and molecules. READ MORE
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2. Combined Molecular Dynamics and Embedded-Cluster Calculations in Metal Oxide Surface Chemistry
Abstract : The development and improvement of the functionality of metal oxides in heterogeneous catalysis and other surface chemical processes can greatly benefit from an atomic-level understanding of the surface chemistry. Atomistic calculations such as quantum mechanical (QM) calculations and molecular dynamics (MD) simulations can provide highly detailed information about the atomic and electronic structure, and constitute valuable complements to experimental surface science techniques. READ MORE
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3. Quantum Chemical Cluster Modeling of Enzymatic Reactions
Abstract : The Quantum chemical cluster approach has been shown to be quite powerful and efficient in the modeling of enzyme active sites and reaction mechanisms. In this thesis, the reaction mechanisms of several enzymes have been investigated using the hybrid density functional B3LYP. READ MORE
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4. Partial methane oxidation from electronic structure calculations
Abstract : Investigating catalytic reactions with computational methods is a powerful approach to understand fundamental aspects of catalytic reactions and find ways to guide catalytic design. Partial methane oxidation is one example of a reaction with intriguing challenges, where a detailed atomistic approach may help to unravel the bottlenecks of this, as of yet, inefficient reaction. READ MORE
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5. Infrared and Photoelectron Spectroscopic Studies of Adsorbates on Solid Surfaces: Experiments and DFT Calculations
Abstract : In general, the more complex and real a system is, with all its interactions with solvents and contaminations etc., the harder it is to accurately model it and reproduce the experimental results by calculations. READ MORE
