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The Journal of Chemical Physics|July 13, 2023
A fuzzy classification framework to identify equivalent atoms in complex materials and moleculesKing Chun Lai, Sebastian Matera, Christoph Scheurer, et al.
The Journal of Physical Chemistry Letters|March 13, 2020
Mobile Small Polarons Qualitatively Explain Conductivity in Lithium Titanium Oxide Battery ElectrodesMatthias Kick, Cristina Grosu, Markus Schuderer, et al.
Faraday Discussions|September 18, 2024
Tracking Li atoms in real-time with ultra-fast NMR simulationsAngela F Harper, Tabea Huss, Simone S Köcher, et al.
The Journal of Physical Chemistry Letters|July 13, 2026
Multimodal Dynamics in Ionic Liquids Revealed by Molecular-Dynamics-Guided Multinuclear NMR Relaxation AnalysisYanan Li, Florin Teleanu, Federico Civaia, et al.
Physical Review Letters|March 25, 2025
Automatic Process Exploration through Machine Learning Assisted Transition State SearchesKing Chun Lai, Patricia Poths, Sebastian Matera, et al.
Polymers|April 30, 2021
Revised Atomic Charges for OPLS Force Field Model of Poly(Ethylene Oxide): Benchmarks and Applications in Polymer ElectrolyteChan-En Fang, Yi-Chen Tsai, Christoph Scheurer, et al.
The Journal of Physical Chemistry. A|January 11, 2021
DFTB Modeling of Lithium-Intercalated Graphite with Machine-Learned Repulsive PotentialChiara Panosetti, Simon B Anniés, Cristina Grosu, et al.
Faraday Discussions|May 1, 2026
Kinetic restructuring of catalyst active sites: a MACE-APE study of fluxional Pd<sub><i>n</i></sub>/MgO (<i>n</i> = 3-11) clustersPatricia Poths, King Chun Lai, Christoph Scheurer, et al.
Nanomaterials (Basel, Switzerland)|September 9, 2022
Tackling Structural Complexity in Li<sub>2</sub>S-P<sub>2</sub>S<sub>5</sub> Solid-State Electrolytes Using Machine Learning PotentialsCarsten G Staacke, Tabea Huss, Johannes T Margraf, et al.
The Journal of Physical Chemistry Letters|April 18, 2019
Multi-ion Conduction in Li<sub>3</sub>OCl Glass ElectrolytesHendrik H Heenen, Johannes Voss, Christoph Scheurer, et al.
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