MS34: Computer Simulation of Molecular Interactions and Crystal Structures

Chairs
  • Martin Schmidt (University of Frankfurt, Germany)
  • Sarah L. Price (University College London, United Kingdom)
Details
  • 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
applications.


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) | 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) | Abstract preview
11:20 MS34-04 Computational Protocol for Simulating the Anisotropic Lattice Expansion in Organic Crystals
Andrea Ienco (CNR-ICCOM) | Abstract preview
11:40 MS34-05 Analysing Aromatic Interactions: Clarity out of Complexity
Ioana Sovago (Cambridge Crystallographic Data Centre) | Abstract preview