SUNDAY |
4:00 pm - 8:00 pm | Arrival and Check-in |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 9:30 pm | Material Properties from Electron Density |
| Discussion Leader: Sander van Smaalen (University of Bayreuth, Germany) |
7:50 pm - 8:15 pm | Juri Grin (Max Planck Institute, Dresden, Germany)
"Electron density, chemical bonding and physical properties of intermetallic compounds" |
8:15 pm - 8:25 pm | Discussion |
8:25 pm - 8:50 pm | Jaquie Cole (University of Cambridge and New Brunswick, UK and Canada)
"Organic non-linear optical materials: relating structure to function" |
8:50 pm - 9:00 pm | Discussion |
9:00 pm - 9:20 pm | Dietmar Stalke (University of Göttingen, Germany)
"Low valent silicon - a carbon copy?" |
9:20 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Subatomic Resolution and Non Covalent Interactions |
| Discussion Leader: Louis Farrugia (University of Glasgow, UK) |
9:10 am - 9:40 am | Georg Eickerling (University of Augsburg, Germany)
"Charge Density Distribution of Transition Metal Compounds at Subatomic Resolution" |
9:40 am - 9:50 am | Discussion |
9:50 am | Coffee Break |
10:20 am - 10:50 am | Julia Contreras Garcia (University Pierre and Marie Curie, France)
"Understanding chemical bond in 3D: QTAIM and beyond" |
10:50 am - 11:00 am | Discussion |
11:00 am - 11:30 am | Alessandro Erba (University of Turin, Italy)
"Ab initio Investigation of Electron Correlation and Nuclear Motion Effects on the Density Matrix of Crystals" |
11:30 am - 11:40 am | Discussion |
11:40 am - 11:55 am | Anna krawczuk (Jagiellonian University Krakow, Poland)
"Atomic polarizability as a tool for predicting linear optical properties" |
11:55 am - 12:00 pm | Discussion |
12:00 pm - 12:15 pm | Miroslaw Jablonski (Nicolaus Copernicus University, Poland)
"Charge-inverted hydrogen bond as a new type of interaction" |
12:15 pm - 12:20 pm | Discussion |
12:20 pm - 12:30 pm | General Discussion on Session Topic |
12:30 pm | Group Photo / Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 5:30 pm | Poster Session |
5:30 pm - 7:30 pm | Novel Concepts for ED Reconstructions |
| Discussion Leader: Hans Beat Bürgi (University of Zurich and University of Bern, Switzerland) |
5:40 pm - 6:10 pm | Dylan Jayatilaka (University of Western Australia, Perth, Australia)
"Reconstructing the mechanical and electrical anharmonicity in the electron density" |
6:10 pm - 6:20 pm | Discussion |
6:20 pm - 6:50 pm | Jean-Michel Gillet (Ecole Centrale Paris, France)
"Spin resolved charge density reconstruction in position space: first results. What's next?" |
6:50 pm - 7:00 pm | Discussion |
7:00 pm - 7:15 pm | John R. Michael (Middle Tennessee State University)
"A Statistical Analysis of Thermally Smeared Topological Properties of the Electron Density" |
7:15 pm - 7:20 pm | Discussion |
7:20 pm - 7:30 pm | General Discussion on Session Topic / Round Table: "Assessing the Quality of Model Densities" |
8:00 pm | Dinner |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Beyond Single Crystal X-ray Diffraction |
| Discussion Leader: Alan Pinkerton (University of Toledo, USA) |
9:20 am - 9:50 am | Franz J. Giessibl (University of Regensburg, Germany)
"Chemical bonds on the test bench - probing bonding symmetries by atomic force microscopy" |
9:50 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:00 am | Masaki Takata (University of Tokio and Spring8, Japan)
"MEM electrostatic potential imaging to visualize the interplay between atoms via Synchrotron powder diffraction data" |
11:00 am - 11:10 am | Discussion |
11:10 am - 11:40 am | Arun Bansil (Northeastern University)
"Electronic Structure and Bonding in Novel Materials: Liquid Si, Thin Films for Functional Devices, and Topological Insulators" |
11:40 am - 11:50 am | Discussion |
11:50 am - 12:05 pm | Guglielmo Monaco (Università di Salerno, Italy)
"Structural insight from the current density field" |
12:05 pm - 12:10 pm | Discussion |
12:10 pm - 12:30 pm | General Discussion on Session Topic / Round Table: "Assessing the Quality of Experimental Data" |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 5:30 pm | Poster Session |
5:30 pm - 7:30 pm | Pushing the Experimental Limits |
| Discussion Leader: Bruce Patterson (PSI, Switzerland) |
5:40 pm - 6:05 pm | Phil Pattison (ESRF, France)
"The opportunities and challenges of using modern X-ray sources" |
6:05 pm - 6:10 pm | Discussion |
6:10 pm - 6:35 pm | Dominik Schaniel (University of Nancy, France)
"Combined crystallographic and optical spectroscopic studies of photochemical processes" |
6:35 pm - 6:40 pm | Discussion |
6:40 pm - 7:05 pm | Jerome Hastings (SLAC National Accelerator Lab)
"X-ray and Optical Wave Mixing" |
7:05 pm - 7:10 pm | Discussion |
7:10 pm - 7:30 pm | General Discussion on Session Topic |
8:00 pm | Dinner |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Chemical Bonding from Theory Assisted Charge Density Studies |
| Discussion Leader: Markus Reiher (ETH, Zurich, Switzerland) |
9:10 am - 9:40 am | Carlo Gatti (CNR-ISTM, Milano, Italy)
"Spin polarization studied through the spin density Source Function" |
9:40 am - 9:50 am | Discussion |
9:50 am | Coffee Break |
10:20 am - 10:50 am | Laura Gagliardi (University of Minnesota, Minneapolis, USA)
"Covalent multiple bonds along the periodic table and their implications for catalysis" |
10:50 am - 11:00 am | Discussion |
11:00 am - 11:30 am | Patrick Bultinck (University of Gent, Belgium)
"Density, atoms in molecules, chemical bonding, aromaticity and reactivity from a Hirshfeld-I perspective" |
11:30 am - 11:40 am | Discussion |
11:40 am - 11:55 am | Alfonso Gallo (University of Oviedo, Spain)
"On the decay rate of real space delocalization measures" |
11:55 am - 12:00 pm | Discussion |
12:00 pm - 12:15 pm | Andrew Dunbar (University of Augsburg, Germany)
"(Mis)Interpretation of Anagostic Interactions" |
12:15 pm - 12:20 pm | Discussion |
12:20 pm - 12:30 pm | General Discussion on Session Topic / Round Table: "Benchmarks and Challenges for Theory" |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 5:30 pm | Poster Session |
5:30 pm - 7:30 pm | Modeling Electron Density and Interactions in Macromolecules |
| Discussion Leader: Claude Lecomte (University of Nancy, France) |
5:40 pm - 6:05 pm | Birger Dittrich (University of Göttingen, Germany)
"Very Low Temperatures and Subatomic Resolution: Macromolecular Data Collection and Aspherical-Atom Refinements of Thiostrepton and Gramicidin" |
6:05 pm - 6:10 pm | Discussion |
6:10 pm - 6:35 pm | Benoit Guillot ((University of Nancy, France)
"The role of water in ligand binding process: a charge density study of fatty acids binding proteins" |
6:35 pm - 6:40 pm | Discussion |
6:40 pm - 7:05 pm | Dorothee Liebschner (National Cancer Institute, USA)
"On the reproducibility of protein crystal structures: five atomic resolution structures of trypsin" |
7:05 pm - 7:10 pm | Discussion |
7:10 pm - 7:30 pm | General Discussion on Session Topic |
7:30 pm - 8:00 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 |
8:00 pm | Dinner |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Electron Density Studies of Inorganic Materials |
| Discussion Leader: Bo B. Iversen (University of Aarhus, Denmark) |
9:10 am - 9:40 am | Miroslav Kohout (Max Planck Institute, Dresden, Germany)
"Bonding indicators in solids" |
9:40 am - 9:50 am | Discussion |
9:50 am | Coffee Break |
10:20 am - 10:50 am | Mette Schmøkel (University of Aarhus, Denmark)
"Pushing X-ray electron densities to the limit: chemical bonding studies of inorganic materials" |
10:50 am - 11:00 am | Discussion |
11:00 am - 11:30 am | Jacob Hey (University of Göttingen, Germany)
"How the environment affects a weak character - intermolecular interactions shaping a sodium piano stool complex" |
11:30 am - 11:40 am | Discussion |
11:40 am - 12:00 pm | David Wolstenholme (University of New Brunswick, Canada)
"Homopolar dihydrogen bonding in metal hydrides: How the electron density correlates with their chemical stability and reactivity" |
12:00 pm - 12:10 pm | Discussion |
12:10 pm - 12:30 pm | General Discussion on Session Topic |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 5:30 pm | Poster Session |
5:30 pm - 7:30 pm | Electron Density Studies for Drug Design |
| Discussion Leader: Paul L.A. Popelier (University of Manchester, UK) |
5:40 pm - 6:05 pm | Paulina Dominiak (University of Warsaw, Poland)
"Electrostatics from the UBDB databank as an aid in drug design" |
6:05 pm - 6:10 pm | Discussion |
6:10 pm - 6:35 pm | Cherif Matta (Mount Saint Vincent University and Dalhousie University, Canada)
"Computational Investigations of Field Effects on Chemical Bonding and Reactivity" |
6:35 pm - 6:40 pm | Discussion |
6:40 pm - 7:05 pm | Curt Breneman (Rensselaer Polytechnic Institute, US)
"Using electron density properties to build activity, selectivity and ADME models"
|
7:05 pm - 7:10 pm | Discussion |
7:10 pm - 7:30 pm | General Discussion on Session Topic |
8:00 pm | Dinner |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |