Advanced search

Showing result 1 - 5 of 6 swedish dissertations matching the above criteria.

  2. 1. Multiconfigurational perturbation theory

    Author : Kerstin Andersson; Karlstads universitet; []
    Keywords : Electron correlation; CASSCF; multiconfigurational second-order perturbation theory; CASPT2; ozone; C; N; O; F; Si; P; S; Cl; Ni; benzene; pyridine; pyrazine; pyrimidine; pyridazine; s-triazine; electric properties; excited states; spectroscopic data;

    Abstract : The aim of the thesis is to analyze a method which describes the electron correlation in atoms and molecules. The method is based on Rayleigh-Schrödinger perturbation theory with a partitioning of the Hamiltonian into a fairly simple zeroth-order operator and a perturbation operator. READ MORE

  4. 2. Synchrotron radiation studies of gas phase molecules : from hydrogen to DNA sugars

    Author : Gemma Vall-llosera; Elisabeth Rachlew; Stacey Sorensen; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; KTH thesis; synchrotron radiation; gas phase; bio molecules; Atomic and molecular physics; Atom- och molekylfysik;

    Abstract : This thesis summarises experimental results on the molecular spectroscopy of gas phase molecules excited by synchrotron radiation in the VUV and soft X-ray regions. We have used three different detection techniques, photon induced fluorescence spectroscopy, photoionisation mass spectroscopy and near edge X-ray absorption fine structure spectroscopy to study molecular deuterium, hydrogen sulphide, ammonia, methanol, pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, and 2-deoxy-D-ribose, the last one also known as the DNA sugar. READ MORE

  5. 3. Sample Preparation of Organic Compounds in Environmental Analysis using Liquid Membrane Extraction

    Author : Luke Chimuka; Kemiska institutionen; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; reverse phase liquid chromatography; octanol-water partition coefficients; phenolic compounds; s-triazines; supported-liquid membrane extraction; environmental analysis; UV detection; Analytical chemistry; Analytisk kemi;

    Abstract : This thesis demonstrates the potential of the liquid membrane extraction technique as an alternative method for the analysis of trace ionisable organic compounds in the environment. Liquid membrane based extraction methods for the analysis of s-triazine herbicides and phenolic compounds were developed. READ MORE

  6. 4. Enzymatic and Immunological Detection Principles for Environmental and Biological Applications

    Author : Elisabeth Burestedt; Centrum för analys och syntes; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Analytical chemistry; interleukin-8; D-ammino acids; carbon paste; flow immunoassays; Amperometric biosensors; phenols; Analytisk kemi;

    Abstract : The aim of the thesis was to develop new analytical detection principles based on enzymatic and immunological reactions for sensitive, selective, cost-effective and high sample through-put detection devices. The thesis presents the basic elements and reaction paths necessary for the construction and development of enzyme based amperometric biosensors and immunoassays. READ MORE

  7. 5. First Principles Studies of Carbon Based Molecular Materials

    Author : Bin Gao; Yi Luo; Piero Decleva; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; first principles simulations; carbon based molecular materials; X-ray spectroscopies; Theoretical chemistry; Teoretisk kemi;

    Abstract : The aim of this thesis was to investigate carbon based molecular materials at first principles levels. Special attention has been paid to simulations of X-ray spectroscopies, including near edge X-ray absorption fine structure (NEXAFS), X-ray photoelectron, and X-ray emission spectroscopy, which can provide detailed information about core, occupied and unoccupied molecular orbitals of the systems under investigation. READ MORE