MS29: Accurate Treatment of Hydrogen Atoms

  • Horst Puschmann (OlexSys, United Kingdom)
  • Matteo Lusi (University of Limerick, Ireland)
  • Date:     Thursday, 22. August 2019
  • Time:    10:00 - 12:00
  • Venue:  HS32

There has recently been much improvement in the description of hydrogen atoms from X-ray data through new refinement techniques (such as Hirshfeld Atom Refinement) or new techniques such as dynamic quantum crystallography. Accurate determination of hydrogen atom parameters is of utmost importance for properties of intermolecular interactions such as interaction energies, which reflects on materials properties.

10:00 MS29-01 Modelling of Hydrogen Atoms in Crystallography – An Overview
Anders Østergaard Madsen (University of Copenhagen, Denmark) | Abstract preview
10:30 MS29-02 Influence of a Hydrogen Bond on Optical Properties of Materials
Anna Krawczuk (Jagiellonian University, Poland) | Abstract preview
11:00 MS29-03 Structure Specific Restraints for Least-Squares Refinement from Tight Binding Quantum Chemistry
Birger Dittrich (Novartis Pharma) | Abstract preview
11:20 MS29-04 Hydrogen Positions in Small Organic Molecules Determined by 3D Electron Diffraction
Molly Lightowler (Stockholm University, Sweden) | Abstract preview
11:40 MS29-05 Anisotropic Hydrogen Atoms in Charge Density Analysis
Regine Herbst-Irmer (Universität Göttingen, Germany) | Abstract preview