Search for dissertations about: "pyridazine"

Found 4 swedish dissertations containing the word pyridazine.

  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. Protein mass spectrometry in the drug discovery process

    Author : Agneta Tjernberg; Karolinska Institutet; Karolinska Institutet; []
    Keywords : Mass spectrometry; ESI-MS; MALDI-TOF MS; drug discovery; protein characterization; dissociation constants;

    Abstract : Most targets for drug discovery are proteins. Drug discovery includes target identification and validation, structural biology, lead generation, lead optimisation, pre-clinical development and clinical trials. The overall aim of this thesis is to apply protein mass spectrometry (MS) in the early drug discovery process. READ MORE

  6. 4. 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