MS34: Computer Simulation of Molecular Interactions and Crystal Structures

  • Martin Schmidt (University of Frankfurt, Germany)
  • Sarah L. Price (University College London, United Kingdom)
  • Date:     Thursday, 22. August 2019
  • Time:    10:00 - 12:00
  • Venue:  HS7

All topics related to calculation and prediction of crystal structures of organic compounds and their

10:00 MS34-01 Towards the Design of Molecular Materials
Jan Gerit Brandenburg (Heidelberg University, Germany) | Abstract preview
10:30 MS34-02

Towards Crystal Structure Solution of Organic Compounds by fit to the Pair Distribution Function without Prior Knowledge of Space Group and Lattice Parameters
Dragica Prill (Goethe University Frankfurt am Main, Germany) | Abstract preview

11:00 MS34-03 CLPdyn: A Cheap and Reliable Tool for Molecular Dynamics Studies of Organic Molecules in Condensed Phase
Leonardo Lo Presti (Università degli Studi di Milano, Italy) | Abstract preview
11:20 MS34-04 Computational Protocol for Simulating the Anisotropic Lattice Expansion in Organic Crystals
Andrea Ienco (CNR-ICCOM, Italy) | Abstract preview
11:40 MS34-05 Analysing Aromatic Interactions: Clarity out of Complexity
Ioana Sovago (Cambridge Crystallographic Data Centre, United Kingdom) | Abstract preview