6 citations · 9 across the 6 of their papers we have counts for
7 papers
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…
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…
Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces
Xavier R. Advincula, Kara D. Fong, Yongkang Wang +4
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from ou…
How reactive is water at the nanoscale and how to control it?
Xavier R. Advincula, Yair Litman, Kara D. Fong +3
Nanoconfined water plays a key role in nanofluidics, electrochemistry, and catalysis, yet its reactivity remains a matter of debate. Prior studies have reported both enhanced and s…
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface
Yongkang Wang, Haojian Luo, Xavier R. Advincula +14
Boron, nitrogen and carbon are neighbors in the periodic table and can form strikingly similar twin structures-hexagonal boron nitride (hBN) and graphene-yet nanofluidic experiment…
Protons accumulate at the graphene-water interface
Xavier R. Advincula, Kara D. Fong, Angelos Michaelides +1
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established…
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
Niamh O'Neill, Benjamin X. Shi, Kara Fong +2
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the…