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O: Fachverband Oberflächenphysik
O 85: Molecular Simulations
Thursday, April 3, 2014, 17:45–19:00, WIL B321
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17:45 | O 85.1 | Representing Complex Potential Energy Surfaces by Artificial Neural Networks — •Christopher Handley and Jörg Behler |
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18:00 | O 85.2 | Accelerating ab initio molecular dynamics simulations of water by artificial neural networks — •Tobias Morawietz, Andreas Singraber, Christoph Dellago, and Jörg Behler |
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18:15 | O 85.3 | The dissociation constant of water at extreme conditions — •Otto E Gonzalez Vazquez, Sandro Scandolo, and Luigi Giacomazzi |
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18:30 | O 85.4 | Simulating the non-equilibrium growth of complex molecules: the influence of anisotropy — •Nicola Kleppmann and Sabine H. L. Klapp |
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18:45 | O 85.5 | Free energy surface reconstruction from umbrella samples using Gaussian process regression — •Thomas Stecher, Noam Bernstein, and Gábor Csányi |