6 citations · 10 across the 13 of their papers we have counts for
16 papers
How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene
Xavier R. Advincula, Yair Litman, Jiuyang Shi +3
Simulations of water at solid interfaces routinely disagree on basic properties, from contact angle to friction, depending on the model used, whether an empirical force field or a…
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…
Rem3Di: Learning smooth, chiral 3D molecular descriptors from atomistic foundation models
Steffen Wedig, Felix Burton, Rokas Elijošius +2
Foundation machine-learned interatomic potentials (MLIPs) are trained on large quantum-mechanical datasets and generalise across broad regions of chemical and configurational space…
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…
Cutting Through the Noise: On-the-fly Outlier Detection for Robust Training of Machine Learning Interatomic Potentials
Terry C. W. Lam, Niamh O'Neill, Christoph Schran +1
The accuracy of machine learning interatomic potentials suffers from reference data that contains numerical noise. Often originating from unconverged or inconsistent electronic-str…
Strain-Dependent Wetting of Graphene
Darren Wayne Lim, Xavier R. Advincula, William C. Witt +3
Understanding how water wets graphene is critical for predicting and controlling its behaviour in nanofluidic, sensing, and energy applications. A key measure of wetting is the con…
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…
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…
Clay Edges Are Dynamic Proton-conducting Networks Modulated by Structure and pH
Yixuan Feng, Xavier R. Advincula, Hongwei Fang +1
Montmorillonite, a ubiquitous clay mineral, plays a vital role in geochemical and environmental processes due to its chemically complex edge surfaces. However, the molecular-scale…
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Niamh O'Neill, Benjamin X. Shi, William Baldwin +5
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (q…
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…
Nanoconfined superionic water is a molecular superionic
Samuel W. Coles, Amir Hajibabaei, Venkat Kapil +4
Superionic ice, where water molecules dissociate into a lattice of oxygen ions and a rapidly diffusing 'gas' of protons, represents an exotic state of matter with broad implication…
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…
CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
Samuel G. H. Brookes, Venkat Kapil, Angelos Michaelides +1
An understanding of the CO + HO hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model p…
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…