Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians

JP Malrieu, R Caballol, CJ Calzado, C De Graaf… - Chemical …, 2014 - ACS Publications
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 …

Structural and electronic effects on the exchange interactions in dinuclear bis (phenoxo)-bridged copper (II) complexes

D Venegas-Yazigi, D Aravena, E Spodine… - Coordination Chemistry …, 2010 - Elsevier
Computational methods based on density functional theory have been employed to analyze
the magnetic properties of dinuclear bis (phenoxo)-bridged CuII complexes. While the …

About the calculation of exchange coupling constants in polynuclear transition metal complexes

E Ruiz, A Rodríguez‐Fortea, J Cano… - Journal of …, 2003 - Wiley Online Library
The application of theoretical methods based on the density functional theory with hybrid
functionals provides good estimates of the exchange coupling constants for polynuclear …

The borderless world of chemical bonding across the van der Waals crust and the valence region

J Echeverría, S Alvarez - Chemical Science, 2023 - pubs.rsc.org
The definition of the van der Waals crust as the spherical section between the atomic radius
and the van der Waals radius of an element is discussed and a survey of the application of …

The world of non-covalent interactions: 2006

P Hobza, R Zahradník… - Collection of …, 2006 - cccc.uochb.cas.cz
The review focusses on the fundamental importance of non-covalent interactions in nature
by illustrating specific examples from chemistry, physics and the biosciences. Laser …

Spin density distribution in transition metal complexes

E Ruiz, J Cirera, S Alvarez - Coordination Chemistry Reviews, 2005 - Elsevier
The computational approaches that can be used to calculate the spin density distribution in
transition metal compounds are discussed, the characteristic trends involving spin …

Density functional studies on dinuclear {Ni II Gd III} and trinuclear {Ni II Gd III Ni II} complexes: magnetic exchange and magneto-structural maps

SK Singh, NK Tibrewal, G Rajaraman - Dalton Transactions, 2011 - pubs.rsc.org
Theoretical calculations using density functional methods have been performed on two
dinuclear {NiII–GdIII} and two trinuclear {NiII–GdIII–NiII} complexes having two and three μ …

Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets

E Ruiz, M Llunell, P Alemany - Journal of Solid State Chemistry, 2003 - Elsevier
The application of theoretical methods based on density functional theory using hybrid
functionals and localized, atomic orbital type basis sets is shown to provide good estimates …

Is It Possible To Get High TC Magnets with Prussian Blue Analogues? A Theoretical Prospect

E Ruiz, A Rodríguez‐Fortea, S Alvarez… - … A European Journal, 2005 - Wiley Online Library
Theoretical methods based on density functional theory have been employed to search for
Prussian blue analogues with Curie temperatures higher than the ones reached today. Our …

Exchange coupling in halo-bridged dinuclear Cu (II) compounds: A density functional study

A Rodríguez-Fortea, P Alemany, S Alvarez… - Inorganic …, 2002 - ACS Publications
A density functional study of exchange coupling in halo-bridged dinuclear copper (II)
compounds has been carried out. Coupling constants calculated for full unmodeled …