177 citations · 250 across the 4 of their papers we have counts for
5 papers
Quantum driven proton diffusion in brucite-like minerals under high pressure
Sofiane Schaack, Philippe Depondt, Simon Huppert +1
We investigate the elementary steps at the microscopic level for proton diffusion in brucite under high pressure, which results from a complex interplay between two processes: the…
Thermal and nuclear quantum effects in the hydrogen bond dynamical symmetrization phase transition of delta-AlOOH
Yael Bronstein, Philippe Depondt, Fabio Finocchi
We conducted ab initio molecular dynamics simulations of the delta phase of the hydrous mineral AlOOH at ambient temperature and high pressure. Nuclear quantum effects were include…
Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations
Fabien Brieuc, Yael Bronstein, Hichem Dammak +3
The quantum thermal bath (QTB) has been presented as analternative to path-integral-based methods to introduce nuclear quantumeffects in molecular dynamics simulations. The method…
Fast atom diffraction inside a molecular beam epitaxy chamber, a rich combination
M. Debiossac, P. Atkinson, A. Zugarramurdi +7
Two aspects of the contribution of grazing incidence fast atom diffraction (GIFAD) to molecular beam epitaxy (MBE) are reviewed here: the ability of GIFAD to provide \emph{in-situ}…
Stability and electronic structure of the SrTiO(110) polar surfaces by first principles calculations
Francois Bottin, Claudine Noguera, Fabio Finocchi
The electronic and atomic structure of several terminations of the (110) polar orientation of SrTiO surface are systematically studied by first-principles calcula…