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From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
Niamh O'Neill, Benjamin X. Shi, William C. Witt +6
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behavi…
Pseudo-grand canonical molecular dynamics via volumetrically controlled osmotic pressure
Blake I. Armstrong, Aaron D. Copeland, Davide Donadio +1
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the comp…
Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
Pablo M. Piaggi, Julian D. Gale, Paolo Raiteri
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The mo…