SUNDAY |
2:00 pm - 11:00 pm | Arrival and Check-in |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:30 pm - 9:30 pm | WHERE ARE WE NOW, WHERE ARE WE GOING |
| Discussion Leader: Robert F. Stewart (CMU, Pittsburgh, USA) |
7:40 pm - 7:50 pm | Chair : Introductory Comments |
7:50 pm - 8:30 pm | W.H. Eugen Schwarz (AG Theoretische Chemie, Siegen, Germany) "Synergic symbiosis of experimental electron density determinations
and quantum theoretical calculations" |
8:30 pm - 8:40 pm | Discussion |
8:40 pm - 9:20 pm | Mark A. Spackman (University Western Australia, Perth, Australia) "Charge densities from X-ray diffraction data: Looking back, looking forward" |
9:20 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
8:45 am - 9:00 am | Group Photo |
9:00 am - 12:30 pm | TIME RESOLVED SPECTROSCOPY, STRUCTURE AND BONDING : THE PRESENT
|
| Discussion Leader: Claude Lecomte (LCM3B, Nancy, France) |
9:00 am - 9:10 am | Chair : Introductory Comments |
9:10 am - 9:50 am | Philip Coppens (SUNY, Buffalo, NY, USA) "What is next in excited state diffraction?" |
9:50 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:10 am | R.J. Dwayne Miller (Physics Dept., University of Toronto, Toronto, Canada) "Femtosecond Electron Diffraction: Making the Molecular Movie" |
11:10 am - 11:20 am | Discussion |
11:20 am - 12:00 pm | Majed Chergui (LSU, ISIC, Lausanne, Switzerland) "Photoinduced electronic and structural changes in liquids probed by picosecond X-ray absorption spectroscopy" |
12:00 pm - 12:30 pm | Discussion on the last talk and General Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session I |
| Moderator: Dylan Jayatilaka (UWA, Perth, Australia) |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | TIME RESOLVED SPECTROSCOPY, STRUCTURE AND BONDING : THE FUTURE
|
| Discussion Leader: Jochen R. Schneider (DESY, Hamburg, Germany) |
7:30 pm - 7:40 pm | Chair : Introductory Comments |
7:40 pm - 8:07 pm | Massimo Altarelli (European XFEL Project team, DESY, Hamburg, Germany) "Planning for time resolved experiments at the European XFEL" |
8:07 pm - 8:15 pm | Discussion |
8:15 pm - 8:42 pm | Jerome Hastings (SLAC, Menlo Park, California, USA) "Opportunities and Challenges Presented by the LCLS" |
8:42 pm - 8:50 pm | Discussion |
8:50 pm - 9:17 pm | Henry Chapman (LLNL, Livermore, CA, USA) "Ultrafast Coherent X-ray Imaging with Free- Electron Lasers" |
9:17 pm - 9:30 pm | Discussion on the last talk and General Discussion |
9:30 pm - 11:30 pm | Informal Poster Session |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | HIGH THROUGHPUT OR QUALITY: ALTERNATIVE PATHS FOR X-RAY DIFFRACTION
|
| Discussion Leader: Bo B. Iversen (iNANO, University of Aarhus, Aarhus, Denmark) |
9:00 am - 9:10 am | Chair : Introductory Comments |
9:10 am - 9:50 am | Mike Probert (Durham University, Durham, UK) "Spend time collecting, or wishing you had" |
9:50 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:10 am | Alan Pinkerton (University of Toledo, Toledo, OH, USA) "Optimization and evaluation of data quality for charge density studies" |
11:10 am - 11:20 am | Discussion |
11:20 am - 12:00 pm | Hans-Beat Bürgi (University of Bern, Bern, Switzerland) "Vibrational dynamics of molecules in crystals from the temperature dependence of high quality Bragg data" |
12:00 pm - 12:30 pm | Discussion on the last talk and General Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session I |
| Moderator: Dylan Jayatilaka (UWA, Perth, Australia) |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | NEW TECHNIQUES AND TOOLS FOR STRUCTURE, BONDING AND PROPERTIES IN BIOLOGY
|
| Discussion Leader: Sine Larsen (ESRF, Grenoble, France and Univ. Copenhaghen, DK) |
7:30 pm - 7:40 pm | Chair : Introductory Comments |
7:40 pm - 8:20 pm | Pieter Glatzel (ESRF, Grenoble, France) "Electron distribution and inner-shell spectroscopy: Can we measure oxidation states?" |
8:20 pm - 8:30 pm | Discussion |
8:30 pm - 9:10 pm | Cherif Matta (Mount Saint Vincent University, Halifax, Nova Scotia, Canada) "Bond dissociation in biological molecules: Insight from the Theory of Atoms in Molecules" |
9:10 pm - 9:30 pm | Discussion on the last talk and General Discussion |
9:30 pm - 11:30 pm | Informal Poster Session |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | TOWARD CHARGE DENSITIES FOR PROTEINS: WHICH DATABASE TO USE? WILL BIOLOGISTS CARE? |
| Discussion Leader: Paul L.A. Popelier (University of Manchester, Manchester, UK) |
9:00 am - 9:10 am | Chair : Introductory Comments |
9:10 am - 9:50 am | Alberto Podjarny (CNRS, Strasbourg, France) "Quantum modeling of the catalytic mechanism of Aldose Reductase based on proton mobility revealed by neutron and subatomic resolution X-Ray crystallography" |
9:50 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:00 am | Christian Jelsch (LCM3B, Nancy, France) "On the application of an experimental multipolar atoms library for accurate
refinement of small-molecule and protein crystal structures" |
11:00 am - 11:05 am | Discussion |
11:05 am - 11:35 am | Pauline Dominiak (SUNY, Buffalo, NY, USA and University of Warsaw, Warsaw, Poland) "The UBDB Aspherical-Atom Databank Designed for Charge Density Analysis of Low-Resolution Structures and Electrostatic Evaluation of Macromolecular Complexes" |
11:35 am - 11:40 am | Discussion |
11:40 am - 12:10 pm | Birger Dittrich (University Western Australia, Perth, Australia) "Invariom modeling: past achievements and future developments" |
12:10 pm - 12:30 pm | Discussion on the last talk and General Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session II |
| Moderator: Dylan Jayatilaka (UWA, Perth, Australia) |
6:00 pm | Dinner |
7:00 pm - 7:50 pm | Business Meeting |
| (Nominations for the next Vice Chair; Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair) |
7:50 pm - 9:30 pm | PROGRESSES IN ELECTRON DIFFRACTION |
| Discussion Leader: Kenji Tsuda (Tohoku University, Sendai, Japan) |
7:50 pm - 8:00 pm | Chair : Introductory Comments |
8:00 pm - 8:40 pm | Chong-Yu Ruan (Michigan State University, East Lansing, MI, USA) "Ultrafast meets ultrasmall: the development of ultrafast electron nanocrystallography" |
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:15 pm | Jesper Friis (NTNU, Trondheim, Norway) "Charge density studies using convergent beam electron diffraction" |
9:15 pm - 9:30 pm | Discussion |
9:30 pm - 11:30 pm | Informal Poster Session |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | CHEMICAL CONCEPTS FROM ELECTRON DENSITY: THEORY VS. EXPERIMENT
|
| Discussion Leader: Richard F.W. Bader (McMaster Univ., Hamilton, Ontario, Canada) |
9:00 am - 9:10 am | Chair : Introductory Comments |
9:10 am - 9:50 am | Miguel A. Blanco (Universidad de Oviedo, Oviedo, Spain) "Electron number distributions, interacting quantum atoms, and chemical bonds in real space" |
9:50 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:10 am | Wolfgang Scherer (University of Augsburg, Augsburg, Germany) "On the nature and consequences of ligand-induced charge concentrations in transition
metal oxides, carbides and alkyls" |
11:10 am - 11:20 am | Discussion |
11:20 am - 12:00 pm | Louis J. Farrugia (University of Glasgow, Glasgow, Scotland) "Topological characterisation of the transition metal-metal bond in ligand bridged systems" |
12:00 pm - 12:30 pm | Discussion on the last talk and General Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session II |
| Moderator: Dylan Jayatilaka (UWA, Perth, Australia) |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | DENSITIES, DENSITY MATRICES AND WAVEFUNCTIONS (Dedicated to Prof. Vedene H. Smith, Jr) |
| Discussion Leader: Ajit Thakkar (Univ. of New Brunswick, Fredericton, Canada) |
7:30 pm - 7:40 pm | Chair : Introductory Comments |
7:40 pm - 8:20 pm | David A Mazziotti (University of Chicago, Chicago, IL, USA) "Reduced-density-matrix mechanics with application to many-electron molecules" |
8:20 pm - 8:30 pm | Discussion |
8:30 pm - 9:10 pm | Wolf Weyrich (University of Konstanz, Konstanz, Germany) "Towards the Experimental One-Electron Density Matrix of Rutile TiO2" |
9:10 pm - 9:30 pm | Discussion on the last talk and General Discussion |
9:30 pm - 11:30 pm | Informal Poster Session |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |