249 citations · 466 across the 17 of their papers we have counts for
6 papers · 1 filter
The first-principles phase diagram of monolayer nanoconfined water
Venkat Kapil, Christoph Schran, Andrea Zen +3
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably diffe…
Machine learning potentials for complex aqueous systems made simple
Christoph Schran, Fabian L. Thiemann, Patrick Rowe +3
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as soli…
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…
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…