635 citations · 2k across the 22 of their papers we have counts for
22 papers
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…
Correlated Particle Motion and THz Spectral Response of Supercritical Water
Maciej Śmiechowsk, Christoph Schran, Harald Forbert +1
Molecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to…
Force-induced Catastrophes on Energy Landscapes: Mechanochemical Manipulation of Downhill and Uphill Bifurcations Explains Ring-opening Selectivity of Cyclopropanes
Miriam Wollenhaupt, Christoph Schran, Martin Krupička +1
The mechanochemistry of ring-opening reactions of cyclopropane derivatives turns out to be unexpectedly rich and puzzling. After showing that a rare so-called uphill bifurcation in…
High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium
Christoph Schran, Felix Uhl, Jörg Behler +1
The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to…