Sökning: "Spin spin coupling constants."

Visar resultat 1 - 5 av 28 avhandlingar innehållade orden Spin spin coupling constants..

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

    Författare :Jozef Kowalewski; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : .... LÄS MER

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

    Författare :Aatto Laaksonen; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : .... LÄS MER

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

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

    Sammanfattning : 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. LÄS MER

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

    Författare :Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

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

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

    Sammanfattning : 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. LÄS MER