Rosa Caballol

Universidad Rovira i Virgili — Spain

Physics and Astronomy · Physical Sciences

32h-index4.6kcitations98works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(44), Magnetism in coordination complexes(36), Lanthanide and Transition Metal Complexes(16), Photochemistry and Electron Transfer Studies(14), Spectroscopy and Quantum Chemical Studies(14)

Publications98 total

Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes
The Journal of Physical Chemistry A·2017· 13 cited
Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes
Inorganic Chemistry·2016· 17 citedOpen Access
On the role of the imide axial ligand in the spin and oxidation state of Mn corrole and corrolazine complexes
ioChem-BD Computational Chemistry Datasets·2016Open Access
Electronic structure aspects of the complete O<sub>2</sub> transfer reaction between Ni(<scp>ii</scp>) and Mn(<scp>ii</scp>) complexes with cyclam ligands
Physical Chemistry Chemical Physics·2014· 6 cited
Spin-crossover in phenylazopyridine-functionalized Ni–porphyrin: trans–cis isomerization triggered by π–π interactions
Physical Chemistry Chemical Physics·2014· 20 cited
On the Reaction Mechanism of the Complete Intermolecular O<sub>2</sub> Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands
Chemistry - A European Journal·2014· 9 citedOpen Access
ChemInform Abstract: Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians
ChemInform·2014
Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians
Chemical Reviews·2013· 429 cited
The role of macrocyclic ligands in the peroxo/superoxo nature of Ni–O<sub>2</sub> biomimetic complexes
Journal of Computational Chemistry·2012· 14 cited
CCDC 883364: Experimental Crystal Structure Determination
The Cambridge Structural Database·2012Open Access
On the magnetic coupling in asymmetric bridged Cu(II) dinuclear complexes: The influence of substitutions on the carboxylato group
Inorganica Chimica Acta·2011· 17 cited
Comparing the peroxo/superoxo nature of the interaction between molecular O2 and β-diketiminato-copper and nickel complexes
Physical Chemistry Chemical Physics·2011· 29 cited
The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation
Physical Chemistry Chemical Physics·2011· 29 cited
Insights on the photomagnetism in copper octacyanomolybdates
Dalton Transactions·2011· 29 cited
Theoretical study of the magnetic exchange interaction in catena-μ-Tris[oxalato(2-)-O1,O2;O3,O4]-dicopper complex with interlocked helical chains
Chemical Physics·2010· 6 cited
Electronic structure and relative stability of 1:1 Cu‐O<sub>2</sub> adducts from difference‐dedicated configuration interaction calculations
Journal of Computational Chemistry·2010· 20 cited
Analysis of the magnetic coupling in nitroxide organic biradicals
Theoretical Chemistry Accounts·2010· 36 cited
Extraction of Magnetic Coupling Parameters in 2-Dimensional Magnetic Honeycomb Layers
The Journal of Physical Chemistry A·2010· 8 cited
25 + 65: Un any d'efemèrides per a la química teòrica de Catalunya
2010Open Access
Extending the active space in multireference configuration interaction calculations of magnetic coupling constants
Theoretical Chemistry Accounts·2009· 26 cited
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Frequent Co-authors

Jean‐Paul Malrieu(16), Carmen J. Calzado(14), Coen de Graaf(13), O. Castell(11), Jesús Cabrero(8), Víctor Manuel Pérez García(7), Francesc Illas(5), Jean Paul Malrieu(5), Celestino Angeli(5), Mar Reguero(4), Esther Bordas(4), Josefa Miralles(3), Ibério de P. R. Moreira(2), Nathalie Guihéry(2), Jean‐Pierre Daudey(2), David Taratiel(2), J. P. Malrieu(2), Jhon Zapata‐Rivera(2), J. Rubio(2), Nadia Ben Amor(1)