• Home
  • About
  • Speakers
  • Program
  • Travel & Venue
  • Nancy
  • Sponsors
  • Contacts
Workshop Program:
Monday, June 19:
  8:30 - 9:00     Registration

Session 1 (Chairs: Alessandro Genoni & Simon Grabowsky)
  9:00 -  9:30 
   Alessandro Genoni & Simon Grabowsky: Welcome and General Introduction.
  9:30 - 10:00   Lou J. Massa: Early Days of Quantum Crystallography and Comments on Future Directions from a Personal Point of View.

10:00 - 10:15   Kenneth M. Merz Jr.: Using QM Methods to Refine Biological Structures.
10:15 - 10:30   Carlo Gatti: What is Quantum Crystallography ?

10:30 - 11:00   Coffee Break

Session 2 (Chair: Julia Contreras-Garcia)

11:00 - 11:15   Piero Macchi: Why Refining Wave Functions from Experiments ?
11:15 - 11:30   Karlheinz Schwarz: From the Atomic Structure to Properties of Solids Using Wien2k.
11:30 - 11:45   Philip N. H. Nakashima: Quantitative Convergent-Beam Electron Diffraction and Quantum Crystallography.
11:45 - 12:00   Anders Ø. Madsen: Dynamic Quantum Crystallography.

12:00 - 12:15   Paolo Giannozzi: Computational Crystallography with Quantum ESPRESSO (a few years later).
12:15 - 12:30   Paulina M. Dominiak: Electron Density, Electrostatic Potential, Electrostatic Interactions in the Context of Intermolecular Interactions.


12:30 - 14:00   Lunch Break

Session 3 (Chair: Anders Ø. Madsen)
14:00 - 14:15   Dylan Jayatilaka: Quantum Crystallography: Past and Present but mainly the Future.
14:15 - 14:30   Ulf Ryde: Quantum Refinement of Protein Crystal Structures.
14:30 - 14:45   Marek Sierka: Turbomole - Fast and Robust Quantum Chemistry.
14:45 - 15:00   Birger Dittrich: Multi-wavelength Single Crystal X-ray Diffraction Experiments: a Possibility to Study the Limits of the Born-Oppenheimer
                           Approximation?

15:00 - 15:15   Nicolas Claiser: When Diffraction Experiments Challenge Ab Initio Calculations.
15:15 - 15:30   Chérif F. Matta: Molecules as Networks.

15:30 - 16:00   Coffee Break


Session 4 (Chair: Birger Dittrich)
16:00 - 16:15   Jean-Michel Gillet: Quantum Crystallography in Spin-Resolved Phase-Space.
16:15 - 16:30   Wolfgang Scherer: What are the Experimental Prerequisites in Quantum Crystallography?

16:30 - 16:45   Holger Ott: Accurate Experimental Charge Density Data Collections Using CPAD Technology.
16:45 - 17:00   Enrique Espinosa: Topological Analyses of the Electron Density, its Laplacian Function and the Electrostatic Potential to Study Molecular
                           Organization in Space.

17:00 - 17:15   Julia Contreras-Garcia: From Electron Density to Properties?
17:15 - 17:30   Lukas Bucinsky: Relativistic Effects & Quantum Crystallography of Heavy Element Compounds.
Tuesday, June 20:
  9:00 - 10:30   First Round Table Discussion (Chair: Chérif F. Matta): Quantum Crystallography: Is a New Definition Necessary?

10:30 - 11:00   Coffee Break

11:00 - 12:30   Second Round Table Discussion (Chair: Piero Macchi): Strategies for Building a Quantum Crystallography Community.

12:30 - 14:00   Lunch Break

14:00 - 16:00   Rebuttal Session (Chair: Paulina M. Dominiak): flash 5-minute talks for all the volunteer-speakers. 

16:00 - 16:30   Coffee Break

16:30 - 18:00   Third Round Table Discussion (Chair: Carlo Gatti): Future Perspectives and a Vision for Quantum Crystallography.

18:00 - 18:15   Conclusions

19:30 - 22:00  Social Dinner at the restaurant "L' arsenal"

BOOK OF ABSTRACTS:
CECAMQcr_Book_of_Abstracts.pdf
File Size: 7315 kb
File Type: pdf
Download File

Powered by Create your own unique website with customizable templates.
  • Home
  • About
  • Speakers
  • Program
  • Travel & Venue
  • Nancy
  • Sponsors
  • Contacts