181 citations · 1.2k across the 31 of their papers we have counts for
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cond-mat.stat-mech2021★ 103 cited
Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional
Pablo M. Piaggi, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti +1
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct densit…
cond-mat.stat-mech2021★ 11 cited
Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations
Pablo M. Piaggi, Roberto Car
Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, even below this…