O 32: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge IV (joint session O/CPP/DS/TT)
Tuesday, April 2, 2019, 14:00–16:45, H9
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14:00 |
O 32.1 |
Topical Talk:
The Data Revolution in Materials Science, Through the Lens of the Materials Project — •Kristin Persson
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14:30 |
O 32.2 |
High-throughput simulations of complex band structure — •Emanuele Bosoni and Stefano Sanvito
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14:45 |
O 32.3 |
The contribution has been withdrawn.
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15:00 |
O 32.4 |
First-principles Modelling of Solid-Solid Interfaces in all Solid-State Batteries — •Bora Karasulu, James P. Darby, Clare P. Grey, and Andrew J. Morris
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15:15 |
O 32.5 |
New Insights into Amorphous Materials and their Surfaces by Combining Machine Learning and DFT — •Volker Deringer
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15:30 |
O 32.6 |
Harvesting from unbiased sampling of open systems: phase diagrams and property maps of surfaces and clusters in reactive atmosphere — •Yuanyuan Zhou, Matthias Scheffler, and Luca M. Ghiringhelli
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15:45 |
O 32.7 |
DFT Predicted XAS Spectra for the Solid Electrolyte Interphase — •Angela F. Harper and Andrew J. Morris
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16:00 |
O 32.8 |
Constructing Accurate Machine Learning Force Fields for Flexible Molecules — •Valentin Vassilev-Galindo, Igor Poltavsky, and Alexandre Tkatchenko
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16:15 |
O 32.9 |
Calculating critical temperatures for magnetic order in two-dimensional materials — •Daniele Torelli
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16:30 |
O 32.10 |
Amino-acids on metallic surfaces: searching conformational space — •Dmitrii Maksimov, Carsten Baldauf, and Mariana Rossi
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