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Listar Artículos (Química Física) por autor "Maynau, Daniel"
Mostrando ítems 1-6 de 6
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Artículo
Approaches to dealing with high‐sized polynuclear systems with ab initio methods
Jiménez Calzado, Carmen; Malrieu, J.P.; Maynau, Daniel (American Institute of Physics Publising LLC, 2007)This contribution sununarizes sorne of the theoretical strategies developed in the recent past to study systems with an ...
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Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy
Maynau, Daniel; Evangelisti, Stefano; Guihéry, Nathalie; Jiménez Calzado, Carmen; Malrieu, J.P. (American Institute of Physics Publising LLC, 2002)We present a method that uses the one-particle density matrix to generate directly localized orbitals dedicated to ...
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Artículo
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
Jiménez Calzado, Carmen; Maynau, Daniel (AIP Publishing, 2011-11)We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study ...
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Local character of magnetic coupling in ionic solids
Moreira, I. P. R.; Illas, Francesc; Jiménez Calzado, Carmen; Fernández Sanz, Javier; Malrieu, J.P.; Ben Amor, Nadia; Maynau, Daniel (American Physical Society, 1999)Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy ...
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Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
Chang, Cristian; Jiménez Calzado, Carmen; Ben Amor, Nadia; Sánchez Marín, José; Maynau, Daniel (American Institute of Physics Publising LLC, 2012)A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system ...
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Physical analysis of the through-ligand long-distance magnetic coupling: Spin-polarization versus Anderson mechanism
Terencio, T.; Bastardis, R.; Suaud, N.; Maynau, Daniel; Bonvoisin, J.; Malrieu, J. P.; Jiménez Calzado, Carmen; Guihéry, Nathalie (Royal Society of Chemistry, 2011)The physical factors governing the magnetic coupling between two magnetic sites are analyzed and quantified as functions ...