2 citations · 4 across the 8 of their papers we have counts for
7 papers · 1 filter
Breaking Water at Graphene Defects
Samuel G. H. Brookes, IniOluwa C. Popoola, Fabian Berger +3
Water dissociation at solid surfaces underpins processes ranging from corrosion and catalysis to electrochemistry and photovoltaics. Defects often serve as reactive sites for disso…
Controlling the phase behaviour of ultraconfined water via bilayer graphene stacking
Yixuan Pu, Benjamin X. Shi, Pavan Ravindra +3
Water confined within nanoscale capillaries exhibits phase behaviour and transport properties that differ substantially from bulk, and these effects are commonly interpreted as con…
How reproducible are first-principles simulations of liquid water?
Niamh ONeill, Benjamin X. Shi, William J. Baldwin +5
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with f…
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
Niamh O'Neill, Benjamin X. Shi, William C. Witt +6
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behavi…
False Metallization in Short-Ranged Machine Learned Interatomic Potentials
Isaac J. Parker, Mandy J. Hoffmann, William J. Baldwin +7
Machine learned interatomic potentials (MLIPs) have enabled atomistic simulations with ab initio accuracy for a fraction of the computational cost. However, many widely used MLIPs…
When Is Nanoconfined Water Different From Interfacial Water?
Xavier R. Advincula, Christoph Schran, Angelos Michaelides
Water behaves very differently at surfaces and under extreme confinement, but the boundary between these two regimes has remained unclear. Despite evidence that interfacial effects…