39 citations · 45 across the 2 of their papers we have counts for
4 papers
Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation down to Ultra-low Temperatures at Coupled Cluster Accuracy
Christoph Schran, Fabien Brieuc, Dominik Marx
For a long time, performing converged path integral simulations at ultra-low, but finite temperatures of a few Kelvin has been a nearly impossible task. However, recent development…
Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer
Christoph Schran, Fabien Brieuc, Dominik Marx
A previously published neural network potential for the description of protonated water clusters up to the protonated water tetramer, H(HO), at essentially converged co…
Deciphering High-order Structural Correlations within Fluxional Molecules from Classical and Quantum Configurational Entropy
Rafal Topolnicki, Fabien Brieuc, Christoph Schran +1
We employ the k-th nearest-neighbor estimator of configurational entropy in order to decode within a parameter-free numerical approach the complex high-order structural correlation…
Nuclear quantum effects in molecular dynamics simulations
H. Dammak, M. Hayoun, F Brieuc +1
To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R.…