12 citations · 17 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2013★ 12 cited
Molecular Dynamics of Spin Crossover: the (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]
A. Marbeuf, P. Négrier, S. F. Matar +3
The spin crossover properties and the domains of existence of the different phases for the [Fe(PM-BIA)2(NCS)2] complex are obtained from combining DFT and classical molecular dynam…
cond-mat.soft2008★ 5 cited
Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)] (M = V, Ni) complexes
L. Kabalan, S. F. Matar, C. Desplanches +2
A study at both the molecular and extended solid level in the framework DFT is carried out for KM[Cr(CN)] (M = V, Ni). From molecular calculations, the exchange parameters J ar…
cond-mat.soft2007
Ab initio molecular and solid state studies of Fe spin cross-over system [Fe(btz)(NCS)
L. Kabalan, S. F. Matar, M. Zakhour +1
Ab initio computations within the density functional theory are reported for the spin cross-over complex, [Fe(btz)(NCS)], where 3d Fe is characterized by Hig…