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Electron Distribution & Chemical Bonding
Pushing the Limits of Experimental and Theoretical Charge and Spin Density Studies
June 2-7, 2013
Les Diablerets Conference Center
Les Diablerets, Switzerland
Chair:
Piero Macchi

Vice Chair:
Wolfgang Scherer

The Gordon Conference on Electron Distribution and Chemical Bonding is typically devoted to discussion on the nature of chemical interactions by studying the electron density distribution of molecules or solids. This attracts contributions from various fields, ranging from quantum chemistry and theoretical physics to experimental crystallography, materials chemistry and solid state physics.

The frontiers of this scientific area are addressed by putting the focus on the exploration of new types of chemical bonding/interactions and the identification of the control parameters providing the basis for a rational materials/drug design. Accordingly, the topics also enclose recent and future innovative concepts such as state-of-the-art charge density studies at "non-standard conditions" (high pressure, electric field, etc.) or novel techniques to explore photochemical or ultrafast processes. Another focus lies on the challenge to perform charge density studies at subatomic resolution. Here, the conference attributes to the dramatic instrumental achievements in pushing the resolution limits to meet the requirements for the study of core polarization effects.

Contributors
SUNDAY
4:00 pm - 8:00 pmArrival and Check-in
6:00 pmDinner
7:30 pm - 7:40 pmWelcome / Introductory Comments by GRC Site Staff
7:40 pm - 9:30 pmMaterial 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 amBreakfast
9:00 am - 12:30 pmSubatomic 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 pmGroup Photo / Lunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 5:30 pmPoster Session
5:30 pm - 7:30 pmNovel 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 pmDinner
TUESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmBeyond 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 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 5:30 pmPoster Session
5:30 pm - 7:30 pmPushing 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 pmDinner
WEDNESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmChemical 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 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 5:30 pmPoster Session
5:30 pm - 7:30 pmModeling 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 pmBusiness 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 pmDinner
THURSDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmElectron 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 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 5:30 pmPoster Session
5:30 pm - 7:30 pmElectron 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 pmDinner
FRIDAY
7:30 am - 8:30 amBreakfast
9:00 amDeparture
Last Updated: June 5, 2013
 
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