List of works - Rosa Caballol

Ab initio CI calculations on ScC2H4+ ions

Ab initio study of the singlet-triplet splitting in reduced polyoxometalates

Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu2O3, Sr2Cu3O5 and CaCu2O3

Comparing the peroxo/superoxo nature of the interaction between molecular O2 and β-diketiminato-copper and nickel complexes

scientific article published on 12 October 2011

Electronic structure and relative stability of 1:1 Cu-O2 adducts from difference-dedicated configuration interaction calculations

scientific article published on 04 November 2010

Electronic structure aspects of the complete O2 transfer reaction between Ni(II) and Mn(II) complexes with cyclam ligands

scientific article published on 15 December 2014

Extraction of magnetic coupling parameters in 2-dimensional magnetic honeycomb layers

scientific article published on 01 July 2010

Insights on the photomagnetism in copper octacyanomolybdates

scientific article published on 09 June 2011

Jahn-teller distortions in XH4+ radical cations (X = Si, Ge, Sn). an ab initio CI study

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

scientific article

On the Heisenberg behaviour of magnetic coupling in the manganese dimer

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

scientific article published on 01 April 2008

On the magnetic coupling in asymmetric bridged Cu(II) dinuclear complexes: The influence of substitutions on the carboxylato group

On the reaction mechanism of the complete intermolecular O2 transfer between mononuclear nickel and manganese complexes with macrocyclic ligands

scientific article

Phenol cation dissociation: theoretical study of the potential surface and RRKM statistical analysis

Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes.

scientific article published on 22 December 2017

Role of the Coordination of the Azido Bridge in the Magnetic Coupling of Copper(II) Binuclear Complexes

scientific article published on 01 May 2003

Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes.

scientific article published on 10 May 2016

Spin-crossover in phenylazopyridine-functionalized Ni-porphyrin: trans-cis isomerization triggered by π-π interactions

scientific article published in January 2015

The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation

scientific article published on 11 July 2011

The role of macrocyclic ligands in the peroxo/superoxo nature of Ni-O2 biomimetic complexes

scientific article published on 12 April 2012

List of works by Rosa Caballol