Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 7: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale

Montag, 31. März 2014, 10:30–13:15, TRE Ma

10:30 O 7.1 Topical Talk: Molecular junction transport: some theoretical and computational considerations — •Mark Ratner and Matthew Reuter
11:00 O 7.2 On the description of biased nanocontacts from ab initio — •Steven Achilles, Jürgen Henk, Michael Czerner, Christian Heiliger, and Ingrid Mertig
11:15 O 7.3 Elasticity changes in molecular junctions under bias: an ab-initio study — •Clotilde S. Cucinotta, Meilin Bai, Ivan Rungger, Shmin Hou, and Stefano Sanvito
11:30 O 7.4 Carbon nanotubes decorated with magnetic clusters: magnetism, electron transport and gas sensing — •Zeila Zanolli and Jean-Christophe Charlier
  11:45 15 min. break
12:00 O 7.5 Topical Talk: Insight into Charge Transport in Molecular Junctions from Ab Initio Theories of Level Alignment — •Jeffrey B. Neaton
12:30 O 7.6 Towards First-Principles Modeling of Solvent Effects in Photo-Catalytic Water Splitting — •Stefan Ringe, Harald Oberhofer, Sebastian Matera, and Karsten Reuter
12:45 O 7.7 Towards a combined QM/MM and implicit solvent description of photoelectrochemical processes — •Markus Sinstein, Daniel Berger, Ran Jia, Volker Blum, Harald Oberhofer, and Karsten Reuter
13:00 O 7.8 Ab-initio Simulation of Molecular Networks on the Surface of Water — •Ralph Koitz, Marcella Iannuzzi, Ari P Seitsonen, and Jürg Hutter
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