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Browsing Artículos (Química Física) by Author "Angeli, Celestino"
Now showing items 1-5 of 5
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Article
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
Angeli, Celestino; Jiménez Calzado, Carmen; Cimiraglia, Renzo; Malrieu, Jean Paul (American Institute of Physics, 2006)Internally contracted state-specific multireference (MR) algorithms, either perturbative such as CASPT2 or NEVPT2, or ...
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Article
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
Angeli, Celestino; Jiménez Calzado, Carmen; Cimiraglia, Renzo; Malrieu, J.P. (American Institute of Physics Publising LLC, 2006)Internally contracted state-specific multireference MR algorithms, either perturbative such as CASPT2 or NEVPT2, or ...
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Article
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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Article
Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies
Ozarowski, Andrew; Jiménez Calzado, Carmen; Sharma, Raj Pal; Kumar, Santosh; Jezierska, Julia; Angeli, Celestino; Spizzo, Federico; Ferretti, Valeria (American Chemical Society, 2015)The trinuclear [Cu3(RCOO)4(H2TEA)2] copper(II) complexes, where RCOO- = 2-furoate (1), 2-methoxybenzoate (2), and ...
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Article
The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods
Angeli, Celestino; Jiménez Calzado, Carmen (American Institute of Physics Publising LLC, 2012)The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in binuclear complexes ...