345 citations · 1.7k across the 18 of their papers we have counts for
3 papers · 1 filter
Understanding the onset of surface degradation in LiNiO2 cathodes
Xinhao Li, Qian Wang, Haoyue Guo +2
Nickel-based layered oxides offer an attractive platform for the development of energy-dense cobalt-free cathodes for lithium-ion batteries but suffer from degradation via oxygen g…
Data-driven Approach to Parameterize SCAN+U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry
Nongnuch Artrith, José Antonio Garrido Torres, Alexander Urban +1
Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large se…
Strategies for the Construction of Machine-Learning Potentials for Accurate and Efficient Atomic-Scale Simulations
April M. Miksch, Tobias Morawietz, Johannes Kästner +2
Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventio…