Regensburg 2013 – scientific programme
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O: Fachverband Oberflächenphysik
O 62: Focussed Session: Frontiers of Electronic Structure Theory VI (jointly with HL and TT)
Thursday, March 14, 2013, 10:30–13:15, H36
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10:30 | O 62.1 | Topical Talk: Atomic-scale design of energy materials — •Karsten W. Jacobsen |
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11:00 | O 62.2 |
A new computational screening approach for co-catalysts for water splitting: Disentangling electron and proton transfer. — •Harald Oberhofer, Daniel Berger, Ran Jia, and Karsten Reuter |
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11:15 | O 62.3 | An extended Pareto approach to computational materials design — •Kurt Lejaeghere, Stefaan Cottenier, and Veronique Van Speybroeck |
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11:30 | O 62.4 | Automated system for massive sets of first-principles calculations — •Atsushi Togo and Isao Tanaka |
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11:45 | O 62.5 | Bandgap Engineering via Nanoporosity in ZnO — Ilker Demiroglu, Sergio Tosoni, Francesc Illas, and •Stefan Bromley |
| 12:00 | O 62.6 | The contribution has been withdrawn. | |
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12:15 | O 62.7 | Electron-hole puddles in the absence of charged impurities — •Marco Gibertini, Andrea Tomadin, Francisco Guinea, Mikhail I. Katsnelson, and Marco Polini |
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12:30 | O 62.8 | Ab-initio transport calculations of functionalized graphene flakes — •Michael Walz, Alexei Bagrets, and Ferdinand Evers |
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12:45 | O 62.9 | Thermionic emission from metal surfaces: A first principles study — •Johannes Voss, Sharon Chou, Aleksandra Vojvodic, Igor Bargatin, Roger Thomas Howe, and Frank Abild-Pedersen |
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13:00 | O 62.10 | Comparative computational study of Li, Na, and Mg diffusion in bulk Si: influence of cooperative effects, vibrations, and atom-centered bases — •Sergei Manzhos, Oleksandr Malyi, and Teck L. Tan |