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Open AccessMechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations
Water adsorption and dissociation processes on pristine low-index TiO2 interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct thr...
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Article
Open AccessThermodynamics of diamond formation from hydrocarbon mixtures in planets
Hydrocarbon mixtures are extremely abundant in the Universe, and diamond formation from them can play a crucial role in sha** the interior structure and evolution of planets. With first-principles accuracy, ...
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Article
Open AccessThermodynamics of high-pressure ice phases explored with atomistic simulations
Most experimentally known high-pressure ice phases have a body-centred cubic (bcc) oxygen lattice. Our large-scale molecular-dynamics simulations with a machine-learning potential indicate that, amongst these ...
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Article
Reply to: On the liquid–liquid phase transition of dense hydrogen
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Phase behaviours of superionic water at planetary conditions
Most water in the Universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning an...
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Open AccessQuantum-mechanical exploration of the phase diagram of water
The set of known stable phases of water may not be complete, and some of the phase boundaries between them are fuzzy. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the pha...
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Article
Open AccessLiquid water contains the building blocks of diverse ice phases
Water molecules can arrange into a liquid with complex hydrogen-bond networks and at least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a puzzle how or whether this mul...
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Article
Evidence for supercritical behaviour of high-pressure liquid hydrogen
Hydrogen, the simplest and most abundant element in the Universe, develops a remarkably complex behaviour upon compression1. Since Wigner predicted the dissociation and metallization of solid hydrogen at megabar ...
