DS 3: Focus Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale I (jointly with O)
Monday, March 31, 2014, 10:30–13:15, TRE Ma
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10:30 |
DS 3.1 |
Topical Talk:
Molecular junction transport: some theoretical and computational considerations — •Mark Ratner and Matthew Reuter
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11:00 |
DS 3.2 |
On the description of biased nanocontacts from ab initio — •Steven Achilles, Jürgen Henk, Michael Czerner, Christian Heiliger, and Ingrid Mertig
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11:15 |
DS 3.3 |
Elasticity changes in molecular junctions under bias: an ab-initio study — •Clotilde S. Cucinotta, Meilin Bai, Ivan Rungger, Shmin Hou, and Stefano Sanvito
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11:30 |
DS 3.4 |
Carbon nanotubes decorated with magnetic clusters: magnetism, electron transport and gas sensing — •Zeila Zanolli and Jean-Christophe Charlier
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11:45 |
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15 min. break
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12:00 |
DS 3.5 |
Topical Talk:
Insight into Charge Transport in Molecular Junctions from Ab Initio Theories of Level Alignment — •Jeffrey B. Neaton
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12:30 |
DS 3.6 |
Towards First-Principles Modeling of Solvent Effects in Photo-Catalytic Water Splitting — •Stefan Ringe, Harald Oberhofer, Sebastian Matera, and Karsten Reuter
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12:45 |
DS 3.7 |
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
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13:00 |
DS 3.8 |
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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