249 citations · 259 across the 10 of their papers we have counts for
4 papers · 1 filter
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…