Dynamical disorder and resonance energy transfer: a novel quantum-classical approach

A novel quantum-classical approach demonstrates that dynamic disorder, as induced by a liquid polar solvent, boosts RET efficiency.

Correlation of dynamical disorder and oxy-ion diffusion mechanism in a Dy, W co-doped La2Mo2O9 system: an electrolyte for IT-SOFCs

Dy, W co-doped La2Mo2O9 (LMX) system is explored to understand the order–disorder phase transition, dynamical disorder state and their influence on the oxy-ion diffusion mechanism.

Mixed phononic and non-phononic transport in hybrid lead halide perovskites: glass-crystal duality, dynamical disorder, and anharmonicity

First-principles and classical modeling reveal a glass-crystal duality in the nature of vibrational transport in lead halide hybrid perovskites.

Positional recurrence maps, a powerful tool to de-correlate static and dynamical disorder in distribution maps from molecular dynamics simulations: the case of Nd2NiO4+d

In order to investigate the on-site motion of the diffusive species in crystalline solids, we have implemented a code to perform a time-summation of displacements of specific atoms, involving symmetry and adapted projections.

A computational study on the superionic behaviour of ThO2

This study reports DFT and MD study of lattice dynamical, mechanical and anionic transport behaviour of ThO2 in the superionic state. Softening of B1u phonon mode is a precursor to the dynamical disorder of the oxygen sublattice and 〈001〉 is the easy direction for anion migration in the superionic state.