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Regensburg 2013 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 57: Focused Session: Frontiers of Electronic Structure Theory 6 (jointly with HL and O)

Donnerstag, 14. März 2013, 10:30–13:15, H36

10:30 TT 57.1 Topical Talk: Atomic-scale design of energy materials — •Karsten W. Jacobsen
11:00 TT 57.2 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
11:15 TT 57.3 An extended Pareto approach to computational materials design — •Kurt Lejaeghere, Stefaan Cottenier, and Veronique Van Speybroeck
11:30 TT 57.4 Automated system for massive sets of first-principles calculations — •Atsushi Togo and Isao Tanaka
11:45 TT 57.5 Bandgap Engineering via Nanoporosity in ZnOIlker Demiroglu, Sergio Tosoni, Francesc Illas, and •Stefan Bromley
  12:00 TT 57.6 The contribution has been withdrawn.
12:15 TT 57.7 Electron-hole puddles in the absence of charged impurities — •Marco Gibertini, Andrea Tomadin, Francisco Guinea, Mikhail I. Katsnelson, and Marco Polini
12:30 TT 57.8 Ab-initio transport calculations of functionalized graphene flakes — •Michael Walz, Alexei Bagrets, and Ferdinand Evers
12:45 TT 57.9 Thermionic emission from metal surfaces: A first principles study — •Johannes Voss, Sharon Chou, Aleksandra Vojvodic, Igor Bargatin, Roger Thomas Howe, and Frank Abild-Pedersen
13:00 TT 57.10 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
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