Search for dissertations about: "Car-Parrinello Molecular Dynamics"
Showing result 1 - 5 of 8 swedish dissertations containing the words Car-Parrinello Molecular Dynamics.
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1. Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water
Abstract : The aqueous solvation of metal ions is one of the long-standing and complex problems in chemistry, with implications for and applications in a broad range of biochemical and electrochemical systems, where water is the all-pervasive medium.This thesis describes computer simulations of Al3+(aq), Fe2+(aq), Fe3+(aq) and Cu2+(aq). READ MORE
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2. Quantum Mechanical Calculations of Thermoelectrical Polymers and Organic Molecules
Abstract : The subject of the present licentiate thesis is density functional theorybased electronic structure calculations of organic thermoelectric materials and novel organic molecules. We used the Car-Parrinello molecular dynamics method in order to investigate the electronic structure of “green energy” and “greenchemistry” compounds. READ MORE
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3. Ultrafast Photo-induced Reaction Dynamics of Small Molecules
Abstract : The main focus of this thesis is the investigation of the dissociation dynamics of aryl halides using femtosecond pump-probe spectroscopy. In the monohalogenated aryl halides, iodo-, bromo- and chlorobenzene, the rate of dissociation following excitation at 266 nm in the gas phase increased with increasing mass of the halogen atom. READ MORE
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4. Numerical Methods for Molecular Dynamics with Nearly Crossing Potential Surfaces
Abstract : This thesis consists of four papers that concern error estimates for the Born-Oppenheimer molecular dynamics, and adaptive algorithms for the Car-Parrinello and Ehrenfest molecular dynamics.In Paper I, we study error estimates for the Born-Oppenheimer molecular dynamics with nearly crossing potential surfaces. READ MORE
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5. Electronic and optical properties of conducting polymers from quantum mechanical computations
Abstract : Conductive polymers are also known as "organic metals" due to their semiconducting properties. They are found in a wide range of applications in the field of organic electronics. However, the growing number of experimental works is not widely supported with theoretical calculations. READ MORE