68 citations · 150 across the 11 of their papers we have counts for
11 papers
A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules
King Chun Lai, Sebastian Matera, Christoph Scheurer +1
The nature of an atom in a bonded structure -- such as in molecules, in nanoparticles or solids, at surfaces or interfaces -- depends on its local atomic environment. In atomic-sca…
The intrinsic electrostatic dielectric behaviour of graphite anodes in Li-ion batteries -- across the entire functional range of charge
Simon Anniés, Christoph Scheurer, Chiara Panosetti
Lithium-graphite intercalation compounds (Li-GICs) are the most common anode material for modern Li-ion batteries. However, the dielectric response of this material in the electros…
Revisiting the storage capacity limit of graphite battery anodes: spontaneous lithium overintercalation at ambient pressure
Cristina Grosu, Chiara Panosetti, Steffen Merz +5
The market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations…
Interface between graphene and liquid Cu from molecular dynamics simulations
Juan Santiago Cingolani, Martin Deimel, Simone Köcher +3
Controllable synthesis of defect-free graphene is crucial for applications since the properties of graphene are highly sensitive to any deviations from the crystalline lattice. We…
IrO2 Surface Complexions Identified Through Machine Learning and Surface Investigations
Jakob Timmermann, Florian Kraushofer, Nikolaus Resch +11
A Gaussian Approximation Potential (GAP) was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated…
Mobile Small Polarons Explain Conductivity in Lithium Titanium Oxide Battery Electrodes
Matthias Kick, Cristina Grosu, Markus Schuderer +2
Lithium titanium oxide LiTiO (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)cha…