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Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations
Having served as a playground for fundamental studies on the physics of d and f electrons
for almost a century, magnetic molecules are now becoming increasingly important for …
for almost a century, magnetic molecules are now becoming increasingly important for …
Large magnetic anisotropy in mononuclear metal complexes
This review examines mononuclear metal complexes with high magnetic anisotropy and the
theoretical approaches used to rationalize their magnetic properties. Electronic structure …
theoretical approaches used to rationalize their magnetic properties. Electronic structure …
Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation
A methodology for the rigorous nonperturbative derivation of magnetic pseudospin
Hamiltonians of mononuclear complexes and fragments based on ab initio calculations of …
Hamiltonians of mononuclear complexes and fragments based on ab initio calculations of …
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians
Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
In this review, a self-contained (although brief) introduction to electronic structure
calculations for single molecule magnet (SMM) properties is provided in conjunction with …
calculations for single molecule magnet (SMM) properties is provided in conjunction with …