Showing 1–20 of 46 results
/ Date/ Name
Jun 23, 2020Extracting ice phases from liquid water: why a machine-learning water model generalizes so wellJun 7, 2019Evidence for supercritical behavior of high-pressure liquid hydrogenJan 10, 2022Onset of metallic transition in molecular liquid hydrogenMar 16, 2021Predicting the phase behaviors of superionic water at planetary conditionsMar 24, 2022Same and interconvertible high-pressure ice phasesNov 4, 2019Iterative unbiasing of quasi-equilibrium samplingDec 3, 2014Direct path integral estimators for isotope fractionation ratiosMar 1, 2018Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic FluctuationsOct 8, 2017Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in SolidsMar 13, 2023Water dissociation on pristine low-index TiO2 surfacesDec 19, 2024Learning charges and long-range interactions from energies and forcesDec 19, 2025Long-range electrostatics for machine learning interatomic potentials is easier than we thoughtOct 26, 2020Quantum-mechanical exploration of the phase diagram of waterNov 25, 2021High-pressure phase behaviors of titanium dioxide revealed by a $Δ$-learning potentialMay 3, 2024Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary MixturesAug 27, 2024Latent Ewald summation for machine learning of long-range interactionsOct 30, 2024Automatic feature selection and weighting in molecular systems using Differentiable Information ImbalanceSep 17, 2025Ion-modulated structure, proton transfer, and capacitance in the Pt(111)/water electric double layerApr 7, 2025Machine learning interatomic potential can infer electrical responseJul 6, 2022Diamond formation from hydrocarbon mixtures in planets