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Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 85: Molecular Simulations

Donnerstag, 3. April 2014, 17:45–19:00, WIL B321

17:45 O 85.1 Representing Complex Potential Energy Surfaces by Artificial Neural Networks — •Christopher Handley and Jörg Behler
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
18:15 O 85.3 The dissociation constant of water at extreme conditions — •Otto E Gonzalez Vazquez, Sandro Scandolo, and Luigi Giacomazzi
18:30 O 85.4 Simulating the non-equilibrium growth of complex molecules: the influence of anisotropy — •Nicola Kleppmann and Sabine H. L. Klapp
18:45 O 85.5 Free energy surface reconstruction from umbrella samples using Gaussian process regression — •Thomas Stecher, Noam Bernstein, and Gábor Csányi
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