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physics.chem-ph2023
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
Niamh O'Neill, Benjamin X. Shi, Kara Fong +2
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the…
cond-mat.mtrl-sci2023
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
Benjamin X. Shi, David J. Wales, Angelos Michaelides +1
The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale reso…