MM 5: Materials for Storage and Conversion of Energy I
Montag, 18. März 2024, 10:15–11:30, C 264
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10:15 |
MM 5.1 |
"Watt’s Up" with 7Li: Computing NMR Parameters in Battery Materials Using an All-Electron DFT QM/MM approach — •Federico Civaia, Simone S. Köcher, Karsten Reuter, and Christoph Scheurer
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10:30 |
MM 5.2 |
Correlated Motion of Li-Ions and Polarons in Disordered LTO — •Tavinder Singh and Harald Oberhofer
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10:45 |
MM 5.3 |
High-throughput computational screening of fast Li-ion conductors for solid-state electrolytes — •Tushar Thakur, Loris Ercole, and Nicola Marzari
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11:00 |
MM 5.4 |
Mechanical testing of LiCoO2 battery electrode and effect of de-/lithiation — •Robert Löser, Yug Joshi, and Guido Schmitz
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11:15 |
MM 5.5 |
Modelling LLZO Grain Boundaries with Amorphous Domains by Adaptively Trained Machine-Learning Interatomic Potentials — •Yuandong Wang, Yute Chan, Kyeonghyeon Nam, Karsten Reuter, and Christoph Scheurer
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