Dresden 2020 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 107: Emerging Topics in Chemical and Polymer Physics, New Instruments and Methods

Freitag, 20. März 2020, 09:45–12:15, ZEU 255

09:45 CPP 107.1 Machine-Learned Polarizabilities: from Molecules to Bulk Raman Spectra — •David Wilkins, Andrea Grisafi, and Michele Ceriotti
10:00 CPP 107.2 Machine learning the molecular dipole moment with atomic partial charges and atomic dipoles — •Max Veit, David Wilkins, Yang Yang, Robert DiStasio Jr, and Michele Ceriotti
10:15 CPP 107.3 Combining experimental and quantum mechanical descriptors to understand chemical bonding in solids — •Stefan Maier, Simon Steinberg, Michael Schumacher, Pavlo Golub, Jean-Yves Raty, Ryky Nelson, Oana Cojocaru-Miredin, Richard Dronskowski, and Matthias Wuttig
10:30 CPP 107.4 Operando observation of reaction intermediates above one atmosphere under Fischer-Tropsch conditions — •Patrick Lömker, Kevin Ploner, Mikhail Shipilin, Jörgen Gladh, Norbert Köpfle, Thomas Götsch, Heshmat Noei, Christoph Schlueter, Anders Nielsson, and Peter Amann
10:45 CPP 107.5 Modulating Selectivity of Nitrites Reduction by Leveraging Polymer-Induced Solvation Effects — •Pengcheng Huang, Huaping Zhao, and Yong Lei
11:00 CPP 107.6 The new Small Angle X-ray Scattering Beamline for Materials Research (SAXSMAT) at PETRA III — •Sylvio Haas, André Conceicao, Xiao Sun, and Saskia Pfeffer
  11:15 15 min. break
11:30 CPP 107.7 Improved virtual orbitals for the calculation of X-ray absorption spectra for organic molecules — •Rolf Würdemann and Michael Walter
11:45 CPP 107.8 Quantum tunnelling in the Marcus inverted regime — •Eric R. Heller and Jeremy O. Richardson
12:00 CPP 107.9 3D-printed humidity chamber for neutron scattering on thin films — •Tobias Widmann, Lucas P. Kreuzer, and Peter Müller-Buschbaum
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