Exploring the black-to-yellow phase transformation mechanism of metal halide perovskites via machine learning potentials Read more about Exploring the black-to-yellow phase transformation mechanism of metal halide perovskites via machine learning potentials
Bridging the accuracy gap in material discovery using machine learning Read more about Bridging the accuracy gap in material discovery using machine learning
Heating up the search for energy materials: deep learning from disorder Read more about Heating up the search for energy materials: deep learning from disorder
Simulation of lubricants behaviour in gear and bearing contacts Read more about Simulation of lubricants behaviour in gear and bearing contacts
Investigating adsorption-induced flexibility in metal-organic frameworks using machine learning potentials Read more about Investigating adsorption-induced flexibility in metal-organic frameworks using machine learning potentials
Development of a semi-analytic thermodynamic model for the grand canonical potential of flexible MOFs Read more about Development of a semi-analytic thermodynamic model for the grand canonical potential of flexible MOFs
Improved force-field approximations of symmetry-adapted perturbation theory Read more about Improved force-field approximations of symmetry-adapted perturbation theory
Ranking molecular crystals with a many-body expansion Read more about Ranking molecular crystals with a many-body expansion
Machine learning of atomic polarizabilities for polarizable force field development Read more about Machine learning of atomic polarizabilities for polarizable force field development
Machine learning of the ground state density of molecules for force field development Read more about Machine learning of the ground state density of molecules for force field development