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…