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MM 41: Computational Materials Modelling - Solids and Molecules (joint session MM/CPP)
Mittwoch, 18. März 2020, 15:45–17:00, IFW B
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15:45 |
MM 41.1 |
Molecular Adsorption Potential Energy Surfaces and their Reproducibility — •Lukas Hörmann, Andreas Jeindl, and Oliver T. Hofmann
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16:00 |
MM 41.2 |
The role of structural symmetry for proton tautomerization in aromatic molecules — •Antonios Raptakis, Alexander Croy, Rafael Gutierrez, Arezoo Dianat, and Gianaurelio Cuniberti
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16:15 |
MM 41.3 |
First-principles description of phase transitions in solids with rotating molecules and diffusing atoms — •Sergei Simak
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16:30 |
MM 41.4 |
Development of a Neural Network Potential for Metal-Organic Frameworks — •Marius Herbold, Marco Eckhoff, and Jörg Behler
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16:45 |
MM 41.5 |
Analysis of organic-inorganic thermal interfaces in Metal-Organic Frameworks — •Sandro Wieser, Tomas Kamencek, Rochus Schmid, Johannes Peter Dürholt, Natalia Bedoya Martínez, and Egbert Zojer
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