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Listar Artículos (Química Física) por autor "Caballol, Rosa"
Mostrando ítems 1-5 de 5
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Artículo
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
Jiménez Calzado, Carmen; Cabrero, Jesús; Malrieu, J.P.; Caballol, Rosa (American Institute of Physics Publising LLC, 2002)Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from ab initio configuration interaction ...
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Artículo
Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations
Jiménez Calzado, Carmen; Cabrero, Jesús; Malrieu, J.P.; Caballol, Rosa (American Institute of Physics Publising LLC, 2002)Most interpretations of the magnetic coupling J between two unpaired electrons rest upon simple valence models that involve ...
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Artículo
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
Jiménez Calzado, Carmen; Angeli, Celestino; Taratiel, David; Caballol, Rosa; Malrieu, J.P. (American Institute of Physics Publising LLC, 2009)In magnetic coordination compounds and solids the magnetic orbitals are essentially located on metallic centers but present ...
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Electronic structure of Ca Cu2 O3: Spin ladder versus one-dimensional spin chain
Bordas, Esther; Graaf, Coen de; Caballol, Rosa; Jiménez Calzado, Carmen (American Physical Society, 2005)Quantum chemical calculations on embedded cluster models have been performed to extract accurate estimates of the magnetic ...
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Artículo
Four-spin cyclic exchange in spin ladder cuprates
Jiménez Calzado, Carmen; Graaf, Coen de; Bordas, Esther; Caballol, Rosa; Malrieu, J.P. (American Physical Society, 2003)The four-spin cyclic exchange term Jring of three spin-ladder cuprates (SrCu2O3, Sr2Cu3O5, and CaCu2O3) has been calculated ...