1.1k citations · 4k across the 27 of their papers we have counts for
6 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…
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin Xu Shi, Venkat Kapil, Andrea Zen +3
The O vacancy (Ov) formation energy, , is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catal…
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…
How do interfaces alter the dynamics of supercooled water?
Piero Gasparotto, Martin Fitzner, Stephen J. Cox +2
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging…
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…