Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates

Nicolas Suaud (1) , Xavier López (2) , Nadia Ben Amor (3) , Nuno A. G. Bandeira (2) , Coen de Graaf (4, 2) , Josep M. Poblet (2)

1 SEM - Systèmes étendus et magnétisme (LCPQ)
2 Departament de Química Física i Inorgànica
3 GMO - Groupe THEO (LCPQ)
4 ICREA - Institució Catalana de Recerca i Estudis Avançats = Catalan Institution for Research and Advanced Studies

Domaines: Chimie

Nicolas Suaud, Xavier López, Nadia Ben Amor, Nuno A. G. Bandeira, Coen de Graaf, et al.. Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates. Journal of Chemical Theory and Computation, 2015, 11 (2), pp.550-559. ⟨10.1021/ct5010005⟩. ⟨hal-01149508⟩