Showing 21–40 of 46 results
/ Date/ Name
Feb 2, 2023Computing chemical potentials of adsorbed or confined fluidsSep 19, 2019Predicting the phase diagram of titanium dioxide with random search and pattern recognitionMar 17, 2017The Gibbs free energy of homogeneous nucleation: from atomistic nuclei to the planar limitFeb 12, 2024Cartesian atomic cluster expansion for machine learning interatomic potentialsJul 18, 2025A universal augmentation framework for long-range electrostatics in machine learning interatomic potentialsAug 11, 2018i-PI 2.0: A Universal Force Engine for Advanced Molecular SimulationsJul 15, 2018Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kineticsMay 15, 2024Response Matching for generating materials and moleculesMay 6, 2022Computing chemical potentials of solutions from structure factorsAug 21, 2023A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystalsOct 29, 2019Classical nucleation theory predicts the shape of the nucleus in homogeneous solidificationMay 15, 2020Computing the heat conductivity of fluids from density fluctuationsApr 30, 2021Ranking the information content of distance measuresFeb 12, 2021Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical SystemsDec 4, 2021BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scaleNov 27, 2015The solid-liquid interfacial free energy out of equilibriumJul 26, 2024Lattice distortion leads to glassy thermal transport in crystalline Cs$_3$Bi$_2$I$_6$Cl$_3$Mar 24, 2018Computing the Tolman length for solid-liquid interfacesFeb 5, 2025Thermal transport of amorphous hafnia across the glass transitionDec 6, 2022GAUCHE: A Library for Gaussian Processes in Chemistry