Search for dissertations about: "binding-energy"

Showing result 1 - 5 of 65 swedish dissertations containing the word binding-energy.

2. 1. Quantum and quantum-classical calculations of core-ionized molecules in varied environments

   Author : Tuomas Löytynoja; Hans Ågren; Jukka Tulkki; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Electron spectroscopy; UPS; XPS; photodissociation; binding energy; ionization potential; computational; electronic structure; self-consistent field; DFT; QM MM; gas phase; liquid; solution; physisorption; metallic surface; polymer; charge transfer; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Abstract : Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. READ MORE

4. 2. Optical properties and degradation of deep ultraviolet AIGaN-based light-emitting diodes

   Author : Andrea Pinos; Saulius Marcinkevicius; Andreas Hangleiter; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; AIGaN; deep-UV LEDs; polarization fields; screening; exciton binding energy; alloy fluctuations; near-field microscopy; carrier dynamics; LED aging; Optics; Optik;

   Abstract : .... READ MORE

5. 3. Alkali Metal Adsorption on Metals Studied by Hiqh Resolution Core Level Spectroscopy and Low Energy Electron Diffraction

   Author : Edvin Lundgren; Synkrotronljusfysik; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Low Energy Electron Diffraction; Physics; Core Level Spectroscopy; Surface Structures Photoelectron Emission; Single Crystal Surfaces; Alkali Adsorption; Aluminium; Metals; Alkali Metals; Fysik; LEED.; Fysicumarkivet A:1996:Lundgren;

   Abstract : Alkali metal adsorption on metals is studied by High Resolution Core Level Spectroscopy (HRCLS) and Low Energy Electron Diffraction (LEED). The studies can be divided into two parts: adsorption of alkali multilayers and alkali adsorption in the submonolayer regime. READ MORE

6. 4. Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell

   Author : Ida Josefsson; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; multiconfigurational quantum chemistry; CASSCF calculations; core-level spectroscopy; x-ray photoelectron spectroscopy; x-ray absorption; resonant x-ray scattering; dye solar cells; transition metals; kemisk fysik; Chemical Physics;

   Abstract : The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. READ MORE

7. 5. Nuclear symmetry energy and neutron-proton pair correlations in microscopic mean field theory

   Author : Shufang Ban; Ramon Wyss; Peter Ring; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik;

   Abstract : A major task of nuclear structure theory is to develop an effective interaction that is capable to predict properties of nuclei under extreme conditions. In this thesis three different areas of effective interactions have been studied: i) the density dependence, which is of importance for the understanding of neutron stars and neutron rich nuclei; ii) the symmetry energy which governs the evolution of the binding energy with changing N/Z ratio; and iii) the neutron proton pairing energy. READ MORE