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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 23: Modeling and Simulation of Soft Matter III

Wednesday, March 20, 2024, 09:30–11:15, H 0107

09:30 CPP 23.1 FAIR Data Management for Soft Matter Simulations using NOMAD — •Joseph F. Rudzinski, José M. Pizarro, Nathan Daelman, Luca M. Ghiringhelli, and Silvana Botti
09:45 CPP 23.2 Symmetry-adapted polarization learning for vibrational spectroscopy — •David Wilkins
10:00 CPP 23.3 Vibrational Spectroscopy from Machine Learning Molecular Dynamics by Accurately Representing the Atomic Polar Tensor — •Philipp Schienbein
10:15 CPP 23.4 Efficient construction of high-dimensional neural network potentials for the Strecker synthesis — •Alea Miako Tokita, Timothée Devergne, A Marco Saitta, and Jörg Behler
10:30 CPP 23.5 Machine learning of an implicit solvent for dynamic Monte Carlo simulationsAnkush Checkervarty, Jens-Uwe Sommer, and •Marco Werner
10:45 CPP 23.6 Long-Range Descriptors in Atomistic Modeling beyond Electrostatics — •Philip Loche, Kevin Kazuki Huguenin-Dumittan, and Michele Ceriotti
11:00 CPP 23.7 Encapsulation Of Pt-based Clusters In ZIF-8: Insights From First Principles Simulations — •poonam p, kathrin l. kollmannsberger, waldemar kaiser, julien warnan, roland a. fischer, and alessio gagliardi
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