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 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
Universal theoretical approach to extract anisotropic spin hamiltonians
Monometallic Ni (II) and Co (II) complexes with large magnetic anisotropy are studied using
correlated wave function based ab initio calculations. Based on the effective Hamiltonian …
correlated wave function based ab initio calculations. Based on the effective Hamiltonian …
Calculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets
The state-of-the-art theoretical evaluation and rationalization of the magnetic interactions
(JAB) in molecule-based magnets is discussed in this critical review, focusing first on …
(JAB) in molecule-based magnets is discussed in this critical review, focusing first on …
A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics
I de PR Moreira, F Illas - Physical Chemistry Chemical Physics, 2006 - pubs.rsc.org
The magnetic interactions in organic diradicals, dinuclear inorganic complexes and ionic
solids are presented from a unified point of view. Effective Hamiltonian theory is revised to …
solids are presented from a unified point of view. Effective Hamiltonian theory is revised to …
Confinement of fractional quantum number particles in a condensed-matter system
The concept of confinement states that in certain systems the constituent particles are bound
together by an interaction for which the strength increases with increasing particle …
together by an interaction for which the strength increases with increasing particle …
Effect of on-site Coulomb repulsion term on the band-gap states of the reduced rutile (110) surface
We present a study concerning the effect of the on site dd Coulomb interaction energy U on
the band-gap states of nonstoichiometric rutile (110) Ti O 2 surface. As well known, the …
the band-gap states of nonstoichiometric rutile (110) Ti O 2 surface. As well known, the …
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
CJ Calzado, C Angeli, D Taratiel, R Caballol… - The Journal of …, 2009 - pubs.aip.org
In magnetic coordination compounds and solids the magnetic orbitals are essentially
located on metallic centers but present some delocalization tails on adjacent ligands. Mean …
located on metallic centers but present some delocalization tails on adjacent ligands. Mean …
A few comments on the application of density functional theory to the calculation of the magnetic structure of oligo-nuclear transition metal clusters
A Bencini, F Totti - Journal of chemical theory and computation, 2009 - ACS Publications
First principle calculations of the magnetic structure of high nuclearity clusters appears
challenging in order to validate fits of magnetic experiments. Density Functional Theory …
challenging in order to validate fits of magnetic experiments. Density Functional Theory …
Biquadratic and ring exchange interactions in orthorhombic perovskite manganites
We use ab initio electronic structure calculations within the generalized gradient
approximation (GGA+ U) to density functional theory to determine the microscopic exchange …
approximation (GGA+ U) to density functional theory to determine the microscopic exchange …
Metal–Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined …
A Ozarowski, CJ Calzado, RP Sharma… - Inorganic …, 2015 - ACS Publications
The trinuclear [Cu3 (RCOO) 4 (H2TEA) 2] copper (II) complexes, where RCOO–= 2-furoate
(1), 2-methoxybenzoate (2), and 3-methoxybenzoate (3, 4), as well as dimeric species [Cu2 …
(1), 2-methoxybenzoate (2), and 3-methoxybenzoate (3, 4), as well as dimeric species [Cu2 …