Département de chimie moléculaire

Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same?., Zein, Samir, Borshch Serguei A., Fleurat-Lessard Paul, Casida Mark E., and Chermette Henry. , J. Chem. Phys., Volume 126, Number 1, p.014105/1–014105/13, (2007)

Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide MnII Complexes: An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory., Duboc, Carole, Phoeung Thida, Zein Samir, Pécaut Jacques, Collomb Marie-Noelle, and Neese Frank , Inorg. Chem., Volume 46, Number 12, p.4905–4916, (2007)

A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds., Zein, Samir, Duboc Carole, Lubitz Wolfgang, and Neese Frank , Inorg. Chem., Volume 47, Number 1, p.134–142, (2008)