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 …

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling

CJ Calzado, J Cabrero, JP Malrieu… - The Journal of chemical …, 2002 - pubs.aip.org
Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from
ab initio configuration interaction (CI) calculations using the difference dedicated CI …

Some considerations on the proper use of computational tools in transition metal chemistry

A Bencini - Inorganica Chimica Acta, 2008 - Elsevier
Some considerations on the proper use of computational tools in transition metal chemistry -
ScienceDirect Skip to main contentSkip to article Elsevier logo Journals & Books Search …

Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations

CJ Calzado, J Cabrero, JP Malrieu… - The Journal of chemical …, 2002 - pubs.aip.org
Most interpretations of the magnetic coupling J between two unpaired electrons rest upon
simple valence models that involve essentially the ferromagnetic direct exchange …

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 …

Effect of on-site Coulomb repulsion term on the band-gap states of the reduced rutile (110) surface

CJ Calzado, NC Hernández, JF Sanz - Physical Review B—Condensed Matter …, 2008 - APS
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 …

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 …

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 …

[图书][B] Theoretical and computational aspects of magnetic organic molecules

SN Datta, CO Trindle, F Illas - 2013 - books.google.com
Organic materials with extraordinary magnetic properties promise a wide range of light,
flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic …