Titlebook: Computational Modelling of Molecular Nanomagnets; Gopalan Rajaraman Book 2023 The Editor(s) (if applicable) and The Author(s), under exclu

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Debrief

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C. Chur,B. Engeser,L. Wohlgemuth by a close interplay between experimental data which are sparse for transuranide complexes due to radioactivity, numerical methods, and model Hamiltonians that one succeeds to unravel the electronic structure and magnetic properties of these complexes.

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Conceptual Foundations of Super-Flexibility,te to the ‘heaven’ of operating molecular devices. The objectives of this chapter are threefold: (i) to introduce the reader to the criteria to be considered in the computational engineering of the in silico experiment for the MM@surface scenario; (ii) to give indications on the surface modelling an

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The Need for Super-Flexibility,description of molecular devices is inherently complex due to their increased size in comparison with molecular systems, the combination of components with contrasting electronic structure, and the non-equilibrium nature of the transport problem. Furthermore, the description of spin-polarized system

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Super Sinne - Warum wir 32 davon haben their use in combination with different levels of modelization of interactions which still cannot be reliably treated from the first principles such as exchange interactions in polynuclear complexes. Finally, the perspectives of application of ab initio methods for the description of novel phenomena in molecular magnets are discussed.

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Ab Initio Investigation of Anisotropic Magnetism and Magnetization Blocking in Metal Complexes, their use in combination with different levels of modelization of interactions which still cannot be reliably treated from the first principles such as exchange interactions in polynuclear complexes. Finally, the perspectives of application of ab initio methods for the description of novel phenomena in molecular magnets are discussed.