Electronic Structure Calculations Applied to Magnetic Phenomena
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: closed (30 November 2018) | Viewed by 6742
Special Issue Editor
Interests: electronic structure; Density Functional Theory; transition metal chemistry; stereochemistry; magnetic properties; spin-crossover; metal-organic frameworks; exchange coupling phenomena
Special Issue Information
Dear Colleagues,
The use of transition metal complexes with magnetic properties in the design of nanoscale based devices remains one of the most active research fields in Inorganic Chemistry, both from the experimental and theoretical points of view. As a matter of fact, the use of electronic structure based calculations to gain further insight into the origin of these properties has been crucial in the rational design of new molecules with tailored properties. Using computational tools, it is possible to underline the electronic structure origin of key parameters in magnetic systems such as anisotropy terms, exchange coupling constants or transition temperatures in Spin-Crossover systems. This type of calculations are crucial to understand both the origin and trends of such properties in these systems.
This Special Issue of Molecules, "Electronic Structure Calculations Applied to Magnetic Phenomena", highlights both recent developments and applications of electronic structure methods in the fields of Single Molecule Magnets (SMMs) and Single Ion Magnets (SIMs), Spin-Crossover systems and magnetically ordered systems among others.
Dr. Jordi Cirera
Guest Editor
Manuscript Submission Information
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Keywords
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Electronic Structure Calculations
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Electronic Structure
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Magnetic Phenomena
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Spin-Crossover
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Exchange Coupling Constants
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Magnetostructural Correlations
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Single Molecule Magnets
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Single Ion Magnets
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Anisotropy
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Magnetic Order
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Spin Density
