52 citations · 210 across the 10 of their papers we have counts for
7 papers · 1 filter
Neural Network Interaction Potentials for para-Hydrogen with Flexible Molecules
Laura Durán Caballero, Christoph Schran, Fabien Brieuc +1
The study of molecular impurities in -hydrogen (H) clusters is key to push forward our understanding of intra- and intermolecular interactions including their impac…
State-resolved infrared spectrum of the protonated water dimer: Revisiting the characteristic proton transfer doublet peak
Henrik R. Larsson, Markus Schröder, Richard Beckmann +4
The infrared (IR) spectra of protonated water clusters encode precise information on the dynamics and structure of the hydrated proton. However, the strong anharmonic coupling and…
Infrared spectra at coupled cluster accuracy from neural network representations
Richard Beckmann, Fabien Brieuc, Christoph Schran +1
Infrared spectroscopy is key to elucidate molecular structures, monitor reactions and observe conformational changes, while providing information on both structural and dynamical p…
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…
Manifestations of Local Supersolidity of He around a Charged Molecular Impurity
Fabien Brieuc, Christoph Schran, Dominik Marx
A frozen, solid helium core, dubbed snowball, is typically observed around cations in liquid helium. Here we discover, using path integral simulations, that around a cationic molec…
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…