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Nuclear spin --- Paramagnetism --- Spin nucléaire --- Paramagnetism

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This dissertation by Davide Gambino focuses on the ab initio modeling of magnetic materials, especially in the paramagnetic phase. It aims to develop methods that incorporate magnetic effects in finite temperature simulations using density functional theory (DFT). The work investigates the interplay between magnetism and structural as well as vibrational degrees of freedom. Key studies include the effects of paramagnetic states on atomic positions and defect formation energies in materials like bcc Fe, CrN, and Fe3CO7. The thesis also explores the coupling between magnetism and lattice vibrations, laying groundwork for advanced simulations combining atomistic spin dynamics and molecular dynamics. The methods developed aim to bridge the gap between theoretical predictions and experimental observations, providing a deeper understanding of magnetic materials.

Magnetic materials. --- Paramagnetism.

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Volume II/26 supplements the previous compilations II/l, II/9 and II/17 of the magnetic properties of free radicals which were published in 1965, 1977-1980 and 1986-90. In the form of books and CD ROM it covers the literature from about 1985 to 2001. Due to the still rapid growth of the field and the necessary inclusion of new subjects the volume is divided into subvolumes which will appear in fast succession. Together with the earlier publications volume II/26 offers an up-to-date and comprehensive survey and collection of structures and data on the important chemical intermediates, namely radicals, polyradicals and related species such as carbenes, nitrenes, etc. As before the species have been grouped according to chemical aspects. The contents of the individual subvolumes are indicated on the inside of the front covers. For each group of substances the literature has been compiled and extracted by experts in the fields. A small overlap between the chapters is intentional and allows a maximum of coherence and comprehensiveness of the display. For the reader's convenience an index of substances follows in the last subvolume. Data retrieval is also facilitated by helpful links in the CD ROM version. We wish to thank all the authors for their careful and experienced work and the most agreeable cooperation, the Landolt- Börnstein office, especially Mrs. A.

Electron paramagnetic resonance. --- Paramagnetism.

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Volume II/26 supplements the previous compilations II/l, II/9 and II/17 of the magnetic properties of free radicals. Due to the still rapid growth of the field and the necessary inclusion of new subjects the volume is divided into subvolumes which will appear in fast succession. Together with the earlier publications volume II/26 offers an up-to-date and comprehensive survey and collection of structures and data on the important chemical intermediates, namely radicals, polyradicals and related species such as carbenes. As before the species have been grouped according to chemical aspects. For each group of substances the literature has been compiled and extracted by experts in the fields. For the reader's convenience an index of substances follows in the last subvolume.

Magnetism. --- Electron paramagnetic resonance. --- Paramagnetism.

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NMR of Paramagnetic Molecules: Applications to Metallobiomolecules and Models,.

Nuclear magnetic resonance. --- Paramagnetism. --- Biochemistry --- Methodology.