We present an atomistic approach, based on the x-ray diffraction structure, to model
cooperative spin-transition phenomena in the [Fe (pyrazine)][Ni (CN) 4] spin-crossover …

An empirical molecular mechanics force field has been built for the [Fe (pyrazine)][Ni (CN) 4]
spin crossover complex using Raman spectroscopic and nuclear inelastic scattering data …

Understanding phase transformation processes at the nanoscale is an important step for the
integration of phase change materials into functional nanodevices. Here, a numerical …

We use molecular dynamics simulations to model the iron phonon density of states (pDOS)
of a spin crossover (SCO) crystal built from 39-nuclear [Fe (atrz) 3 Cl 2] chains (atrz= 4 …

Size reduction effects on the lattice dynamics of spin crossover (SCO) thin films have been
investigated through molecular dynamics (MD) simulations of the density of vibrational …

In the last decade, the investigation of phase transitions at the nanometer scale has become
an essential element in the field of nanoscience. The fundamental understanding and …

The random forest regression (RFR) model was introduced to predict the multiple spin state
charges of a heme model, which is important for the molecular dynamic simulation of the …

C'est en 1931, et pour la première fois, que Cambi et al. remarquèrent un comportement
magnétique" anormal" dans une série de composés de Fe (III) à base de ligand …

Les matériaux à transition de spin sont des matériaux commutables capables de transiter
d'un état à un autre suite à une application d'un champ extérieur, comme la température, la …