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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The Need for Super-Flexibility, or so. These methods not only offer insight into the molecules that are reported but also hold a significant predictive potential to take this area forward. In this chapter, we aim to give an overview of the electronic structure method (ab initio SA-CASSCF/RASSI-SO/SINGLE_ANISO) to interpret, analy

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Conceptual Foundations of Super-Flexibility,ay well understand why you need to study surfaces and their interactions with molecular magnets (MMs). Indeed, the stairway to MM-based devices are made of several steps of which the adsorption on the surface (@surface) represents the first and crucial one. Ab initio characterization of molecular ma

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The Need for Super-Flexibility, use of magnetic molecules as active components in these devices paves the way for the design of new spin-based devices, even controlling single spin centers. For instance, magnetic materials have been proposed as components to build spin valves in which the relative orientation of the magnetization

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Computational Modelling of Molecular Nanomagnets978-3-031-31038-6Series ISSN 2542-4491 Series E-ISSN 2542-4483

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Ab Initio Investigation of Anisotropic Magnetism and Magnetization Blocking in Metal Complexes,ental techniques and advanced theoretical tools. In this chapter, the application of ab initio approaches to the investigation of strongly anisotropic magnetic complexes is reviewed. The role of first-principles calculations in the extraction of comprehensive information on magnetic interactions, a

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Analytical Derivations for the Description of Magnetic Anisotropy in Transition Metal Complexes, magnitude of both the zero-field-splitting and the anisotropies of magnetic exchange. The first section is devoted to mononuclear complexes. It addresses the effect of spin–orbit coupling (SOC) in two different cases: (i) when the ground state is non-degenerate and a second-order SOC applies. The e

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