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.
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"
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 |
