Macroscopic nuclear spin diffusion constants of rotating polycrystalline solids from first-principles simulation
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The phenomenon of magnetism is one of the key components of today's technological progress. Magnetic interactions and magnetic materials are essential for the scientific disciplines of physics, chemistry and biology, making this subject truly multidiscipli ...
Nuclear magnetic relaxation in the presence of paramagnetic centres has gained increasing interest in recent years partly due to its importance for contrast agents in magnetic resonance imaging. Rational design of new more efficient agents is possible as a ...
Nuclear magnetic resonance is a powerful nonintrusive technique for measuring diffusion coefficients through the use of pulsed field gradients. The main limitation to the application range of this method is imposed by the relaxation time constants of the m ...
Slow dynamic processes, such as biomolecular folding/unfolding, macromolecular diffusion, etc., can be conveniently monitored by solution-state two-dimensional (2D) NMR spectroscopy, provided the inverse of their rate constants does not exceed the nuclear ...
We report the first observation of long-lived states (LLS) having lifetimes TLLS that exceed the corresponding spin−lattice relaxation times T1 by more than a factor 6 in a protein. Slow diffusion coefficients characteristic of large biomolecules can be de ...
Nuclear orientation via electron spin locking (NOVEL) is a technique to orient nuclear spins embedded in a solid. Like other methods of dynamic nuclear polarization (DNP) it employs a small amount of unpaired electron spins and uses a microwave field to tr ...
The many-body nature of the ubiquitous spin diffusion phenomenon makes it difficult to predict accurately from first principles. We show how the use of reduced Liouville spaces makes it possible to reproduce experimental proton spin diffusion measurements ...
The crystal structure and the magnetic ordering pattern of the electrically insulating perovskite CeVO3 was investigated by high-resolution powder X-ray diffraction and single-crystal neutron diffraction. A structural phase transition from an orthorhombic ...
We report a method that combines measured solid-state NMR chemical shifts and first principles calculations to resolve the crystal structure of a powdered crystalline solid to within 0.13 A of the known structure. The validity of this process is confirmed ...
Self-diffusion NMR spectroscopy and relaxometry have been employed to study fragrance encapsulation in water-soluble, amphiphilic star block copolymers. Diffusion coefficients of four different fragrance molecules in the free form and in the presence of th ...