274 citations · 1.2k across the 26 of their papers we have counts for
7 papers · 1 filter
Understanding the anomalously low dielectric constant of confined water: an ab initio study
Thomas Dufils, Christoph Schran, Ji Chen +3
Recent experiments have shown that the out-of-plane dielectric constant of water confined in nanoslits of graphite and hexagonal boron nitride (hBN) is vanishingly small. Despite e…
Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water
Niamh O'Neill, Christoph Schran, Stephen J. Cox +1
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend th…
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…
Tracking single atoms in a liquid environment
Nicholas Clark, Daniel J. Kelly, Mingwei Zhou +7
The chemical behaviour of single metal atoms largely depends on the local coordination environment, including interactions with the substrate and with the surrounding gas or liquid…
Water flow in single-wall nanotubes: Oxygen makes it slip, hydrogen makes it stick
Fabian L Thiemann, Christoph Schran, Patrick Rowe +2
Experimental measurements have reported ultra-fast and radius-dependent water transport in carbon nanotubes which are absent in boron nitride nanotubes. Despite considerable effort…
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…