SUNDAY |
2:00 pm - 9:00 pm | Arrival and Check-in (Office Closed 6:00 pm - 7:00 pm) |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 9:30 pm | ELECTRON DISTRIBUTIONS IN CHEMISTRY: MEETING OF THEORY AND EXPERIMENT? |
| Discussion Leader: Dylan Jayatilaka (UWA, Australia) |
7:40 pm - 7:50 pm | Chair : Introductory Comments |
7:50 pm - 8:30 pm | Paul Ayers (McMaster University, Canada) "What can a Theorist Extract from the Charge Density?" |
8:30 pm - 8:40 pm | Discussion |
8:40 pm - 9:20 pm | Dietmar Stalke (Göttingen University, Germany) "Does the Synthetic Chemist Learn Anything from the Charge Density?" |
9:20 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
8:45 am | Group Photo |
9:00 am - 12:30 pm | ELECTRON DISTRIBUTION AND INTERACTION ENERGIES |
| Discussion Leader: Cherif Matta (Mount Saint Vincent University, Canada) |
9:00 am - 9:10 am | Chair : Introductory Comments |
9:10 am - 9:50 am | Richard Wheatley (University of Nottingham, UK) "Iterated Stockholder Atoms: Transferability and Interactions" |
9:50 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:10 am | Angel Martin Pendas (Oviedo University, Spain) "Towards a More Predictive Quantum Chemical Topology: A Proposal" |
11:10 am - 11:20 am | Discussion |
11:20 am - 12:00 pm | Selected oral presentations from poster contributions: |
| Radoslaw Kaminski (University of Buffalo, USA) "Multi-level cluster calculations of excited states in molecular crystals - the case of [bis(4-chlorothiophenyl)-1,10-phenanthroline]zinc(II) complex" |
| Michael J Schnieders (University of Standford, USA) "X-ray Scattering and Energetics of Proteins via a Polarizable Multipole Electron Density Model" |
12:00 pm - 12:10 pm | Discussion |
12:10 pm - 12:30 pm | General Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session I (Chair: Piero Macchi) |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | THE DENSITY AND CRYSTALLINE INTERACTIONS |
| Discussion Leader: Enrique Espinosa (Universite Henri Poincare, France) |
7:40 pm - 8:15 pm | T Guru Row (Indian Institute of Science, India) "Exploring Halogen-Halogen Interactions by Charge Density Analysis" |
8:15 pm - 8:25 pm | Discussion |
8:25 pm - 8:50 pm | Matthew Habgood (University College London, UK) "The Electron Density and Crystal Structure Prediction" |
8:50 pm - 9:00 pm | Discussion |
9:00 pm - 9:10 pm | Selected oral presentation from poster contributions: |
| Burgehan Terlan (MPG Dresden, Germany) "X-ray charge density analysis of vanadium diboride: A comparison of experiment and theory" |
9:10 pm - 9:30 pm | Discussion on the last talk and General Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | ELECTRON DISTRIBUTIONS IN BIOLOGY |
| Discussion Leader: Birger Dittrich (Göttingen University, Germany) |
9:00 am - 9:10 am | Chair : Introductory Comments |
9:10 am - 9:50 am | Axel Brunger (Stanford University, USA) "Combining Diffraction Data, Energy Functions, and Homology information" |
9:50 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:05 am | Paul Popelier (Manchester University, UK) "Quantum Chemical Topology (QCT)" |
11:05 am - 11:15 am | Discussion |
11:15 am - 11:50 pm | Sander van Smaalen (University of Bayreuth, Germany) "Dynamic charge densities and the Maximum Entropy Method (MEM)" |
11:50 pm - 12:00 pm | Discussion |
12:00 pm - 12:10 pm | Selected oral presentation from poster contribution |
| Joanna Bak (University of Warsaw) "Verification of the structural and electrostatic properties obtained by the use of the different pseudoatom databases" |
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 (Chair: Piero Macchi) |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | TOPOLOGY OR ORBITALS: IS ECUMENSIM POSSIBLE? |
| Discussion Leader: Carlo Mealli (CNR, Italy) |
7:30 pm - 7:40 pm | Chair : Introductory Comments |
7:40 pm - 8:20 pm | Gernot Frenking (Marburg University, Germany) "The Complementary use of AIM and Orbital-based Models in Chemistry" |
8:10 pm - 8:30 pm | Discussion |
8:30 pm - 9:10 pm | Wolfgang Scherer (University of Augsburg, Germany) "The orbital model and the topology of the Laplacian - two sides of the same coin?" |
9:10 pm - 9:30 pm | Discussion on the last talk and General Discussion |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | CHEMICAL BONDS UNDER EXTREME CONDITIONS |
| Discussion Leader: Carlo Gatti (CNR, Italy) |
9:00 am - 9:10 am | Chair : Introductory Comments |
9:10 am - 9:50 am | Salah Eddine Boulfelfel (Stony Brook University, USA) "High-pressure structural transition mechanisms in elements: Phosphorus and Carbon" |
9:50 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:05 am | John Tse (University of Saskatchewan, Canada) "Chemical Bonding and charge Density at high pressure" |
11:05 am - 11:15 am | Discussion |
11:15 am - 11:50 am | Philip Nakashima (Monash University, Australia) "Bonding Electron Density in Aluminium: Tetrahedral vs Octahedral Interstices and their Influence on Precipitate Growth in Aluminium Alloys" |
11:50 am - 12:00 pm | Discussion |
12:00 pm - 12:10 pm | Selected oral presentation from poster contributions: |
| Nancy L Ross (VirginiaTech, USA) "Electron Density Distributions of High-pressure Polymorphs of Sulfur" |
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 III (Chair: Piero Macchi) |
6:00 pm | Dinner |
7:00 pm - 7:45 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) |
7:45 pm - 9:30 pm | THE UNPAIRED ELECTRON DENSITY |
| Discussion Leader: Christina Hoffmann (Oak Ridge National Laboratory, USA) |
7:45 pm - 7:55 pm | Chair : Introductory Comments |
7:55 pm - 8:35 pm | Beatrice Gillon (LLB, France) "Recent Progress in Joint Spin, Charge and Momentum Densities Refinement" |
8:35 pm - 8:45 pm | Discussion |
8:45 pm - 9:10 pm | Masa-hisa Ito (Gunma University, Japan) "Spin Density Distribution of Ferromagnets by X-ray Diffraction" |
9:10 pm - 9:30 pm | Discussion on the last talk and General Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | MEASURING MORE: DEVELOPMENTS IN INSTRUMENTATION AND TECHNIQUE |
| Discussion Leader: Philip Coppens (State University of New York, USA) |
9:00 am - 9:10 am | Chair : Introductory Comments |
9:10 am - 9:50 am | Eiji Nishibori (Nagoya University, Japan) "Ultra-high Resolution Charge Density Study from Powder Diffraction Data" |
9:50 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:05 am | Ullrich Pietsch (University of Siegen, Germany) "New Detection Routes for X-ray Structure Analysis" |
11:05 am - 11:15 am | Discussion |
11:15 am - 11:50 am | Thomas Elsaesser (Humbolt University, Germany) "Femtosecond x-ray diffraction - structural dynamics and transient charge density maps" |
11:50 am - 12:00 pm | Discussion |
12:00 pm - 12:10 pm | Selected oral presentation from poster contributions: |
| Jaroslaw A Kalinowski (University of Warsaw, Poland) "Automated processing and visualization of multipole model refinement results" |
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 IV (Chair: Piero Macchi) |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | RELATIVISTIC EFFECTS IN THE ELECTRON DENSITY AND THE CHEMISTRY OF HEAVIER METALS |
| Discussion Leader: Georg Eickerling (University of Augsburg, Germany) |
7:30 pm - 7:40 pm | Chair : Introductory Comments |
7:40 pm - 8:20 pm | Markus Reiher (ETH Zurich, Switzerland) "Definition and Calculation of Electron Densities in Relativistic Quantum Theory" |
8:20 pm - 8:30 pm | Discussion |
8:30 pm - 9:10 pm | Selected oral presentations from poster contributions: |
| Lukas Bucinsky (University of Bratislava, Slovakia) "Relativistic effects vs. X-ray constrained Hartree Fock" |
| Juan F. Van der Maelen (University of Oviedo) "An Experimental and Theoretical QTAIM Study of Metal-Metal and Metal-Ligand Interactions in [Zn2(C5Me5)2]" |
9:10 pm - 9:30 pm | Discussion on the last talks and General Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |