345 citations · 807 across the 6 of their papers we have counts for
12 papers
AI-Aided Mapping of the Structure-Composition-Conductivity Relationships of Glass-Ceramic Lithium Thiophosphate Electrolytes
Haoyue Guo, Qian Wang, Alexander Urban +1
Lithium thiophosphates (LPS) with the composition (LiS)(PS) are among the most promising prospective electrolyte materials for solid-state batteries (SSBs),…
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…
Potential and pH dependence of the buried interface of membrane-coated electrocatalysts
Jianzhou Qu, Alexander Urban
Semipermeable silica membranes are attractive as protective coatings for metal electrocatalysts such as platinum but their impact on the catalytic properties has not been fully und…
Efficient Training of ANN Potentials by Including Atomic Forces via Taylor Expansion and Application to Water and a Transition-Metal Oxide
April M. Cooper, Johannes Kästner, Alexander Urban +1
Artificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simu…
Atomic-scale factors that control the rate capability of nanostructured amorphous Si for high-energy-density batteries
Nongnuch Artrith, Alexander Urban, Yan Wang +1
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rat…
An LL-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programming
Wenxuan Huang, Alexander Urban, Penghao Xiao +6
First-principles based lattice models allow the modeling of ab initio thermodynamics of crystalline mixtures for applications such as the construction of phase diagrams and the ide…