Rosa Caballol

Specific CI calculation of energy differences: Transition energies and bond energies

Josefa Miralles, O. Castell, Rosa Caballol et al. · Chemical Physics · 1993 · 441 citations

Physics, Natural Sciences, Chemical Bond +7

Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling

Rosa Caballol, O. Castell, Francesc Illas et al. · The Journal of Physical Chemistry A · 1997 · 438 citations

Dft Methods, Engineering, Spin Systems +19

Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2−

Josefa Miralles, Jean‐Pierre Daudey, Rosa Caballol · Chemical Physics Letters · 1992 · 296 citations

Engineering, Physics, Variational Calculation +11

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

Carmen J. Calzado, Jesús Cabrero, Jean Paul Malrieu et al. · The Journal of Chemical Physics · 2002 · 287 citations · Full text

Magnetic Properties, Engineering, Magnetic Resonance +18

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

Carmen J. Calzado, Jesús Cabrero, Jean Paul Malrieu et al. · The Journal of Chemical Physics · 2002 · 228 citations · Full text

Engineering, Theoretical Inorganic Chemistry, Magnetic Resonance +20