Search for dissertations about: "spin spin coupling constants."

Showing result 1 - 5 of 28 swedish dissertations containing the words spin spin coupling constants..

  2. 1. Non-empirical calculations of nuclear spin-spin coupling constants

    Author : Jozef Kowalewski; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : .... READ MORE

  4. 2. Finite perturbation : configuration interaction calculations of nuclear magnetic resonance spin-spin coupling constants

    Author : Aatto Laaksonen; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : .... READ MORE

  5. 3. Theoretical studies of EPR parameters of spin-labels incomplex environments

    Author : Bogdan Frecus; Hans Ågren; Chiara Cappelli; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; EPR; DFT; spin-labels; QM MM; Breit-Pauli Hamiltonian;

    Abstract : This thesis encloses quantum chemical calculations performed in the framework of density functional response theory for evaluating electron paramagnetic resonance (EPR) spin Hamiltonian parameters of various spin-labels in different environments. These parameters are the well known electronic g-tensor and the nitrogen hyperfine coupling constants, which are extensively explored in this work for various systems. READ MORE

  6. 4. Computational Analysis of Carbohydrates : Dynamical Properties and Interactions

    Author : Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; Organic chemistry; Organisk kemi;

    Abstract : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. READ MORE

  7. 5. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy

    Author : Corneliu I. Oprea; Hans Ågren; Patrik Norman; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; nuclear spin-spin coupling tensor; nuclear shielding tensor; heavy atom effect; hyperfine coupling tensor; restricted-unrestricted approach; Theoretical chemistry; Teoretisk kemi;

    Abstract : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory (DFT) by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. READ MORE