249 citations · 259 across the 10 of their papers we have counts for
13 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…
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…
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…
Nuclear quantum effects induce superionic proton transport in nanoconfined water
Pavan Ravindra, Xavier R. Advincula, Benjamin X. Shi +3
Recent work has suggested that nanoconfined water may exhibit superionic proton transport at lower temperatures and pressures than bulk water. Using first-principles-level simulati…
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…
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Harveen Kaur, Flaviano Della Pia, Ilyes Batatia +6
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principl…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
Quasi-one-dimensional hydrogen bonding in nanoconfined ice
Pavan Ravindra, Xavier R. Advincula, Christoph Schran +2
The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of…