274 citations · 1.2k across the 26 of their papers we have counts for
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Introduction to machine learning potentials for atomistic simulations
Fabian L. Thiemann, Niamh O'Neill, Venkat Kapil +2
Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This pape…
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…
The Wetting of HO by CO
Samuel G. H. Brookes, Venkat Kapil, Christoph Schran +1
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO-HO interface, in particular, has been th…
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…