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Found 3 papers, 1 papers with code
Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground
These ideas are applied to protonated water clusters from the hydronium cation, H$_3$O$^+$, up to the tetramer, H$_9$O$_{4}^{+}$, and lead to a single potential energy surface that describes all these systems at essentially converged coupled cluster accuracy with a fitting error of 0. 06 kJ/mol per atom.
Ab initio thermodynamics of liquid and solid water
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations and proton disorder.
Materials Science Statistical Mechanics Chemical Physics
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra
Machine learning has emerged as an invaluable tool in many research areas.
