CCL Home Page
Up Directory CCL 07.07.01 The 2007 Gordon Research Conference (GRC) on Electron Distribution & Chemical Bonding: Dynamics & Densities
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Sun May 13 16:57:12 2007
Subject: 07.07.01 The 2007 Gordon Research Conference (GRC) on Electron Distribution & Chemical Bonding: Dynamics & Densities
THE 2007 GORDON RESEARCH CONFERENCE (GRC) ON ELECTRON DISTRIBUTION & CHEMICAL BONDING: 
DYNAMICS & DENSITIES, 
1-6 July 2007, Mount Holyoke College , South Hadley, MA, USA

Details on the conference, on the application and registration procedures along with the program can be found at:
http://www.grc.org/programs.aspx?year=2007&program=elecdist 

The aim of the conference, the scientific program and the information on IUCr scholarship are detailed 
below. 

The Gordon Research Conferences (GRCs) are the leading international conference in each field. They attract the 
top international scientists in each field in a relaxed atmosphere with plenty of time to encourage communication 
and discussion of ideas at the Frontiers of Science. 

AIMS OF THIS CONFERENCE 

This research conference is an ideal forum for discussions on the interplay between theory and experiment when 
measuring and calculating properties related to electron distribution and the making/breaking of chemical bonds. 
However, time resolved studies are becoming more and more important and will be the hot topic of the future. This 
conference thus have a look at the present forefront research in charge density, but at the same time keeps an eye 
towards the coming new directions promoted by X-ray Free Electron Lasers and the exciting opportunities and 
challenging problems of single-particle X-ray diffraction imaging. These advances are opening the traditional field 
of this conference towards the life sciences and the "movie-view" of electron distributions and chemical bonding. 

The conference will also discuss the impact of charge density databases towards structural determination and charge 
density reconstruction of proteins, and will debate "fast" versus "good" X-ray data and the quality of properties 
derived thereof. It will also cover recent progresses in electron diffraction and discuss the "chemical concepts" one 
may obtain from experimental and theoretical electron densities or wavefunctions and it will afford the problem of 
density, density matrices and wavefunction reconstruction. 

Below, you will find the scientific program and the IUCr scholarship advertisement. 

Looking forward to seeing you next July in Mount Holyoke,

With very best regards,

Carlo Gatti and Dylan Jayatilaka


SCIENTIFIC PROGRAM
(for a complete program, with timetable, see http://www.grc.org/programs.aspx?year=2007&program=elecdist)

Sunday 1 July 2007
1. Opening session (evening) 

WHERE ARE WE NOW, WHERE ARE WE GOING

Discussion Leader: Robert F. Stewart (CMU, Pittsburgh, USA) 

Speaker 1: W.H. Eugen Schwarz (AG Theoretische Chemie, Siegen, Germany)
Synergic symbiosis of experimental electron density determinations and quantum theoretical calculations

Speaker 2 : Mark A. Spackman (University Western Australia, Perth, Australia)
Charge densities from X-ray diffraction data: Looking back, looking forward" 

Monday 2 July 
2. Morning session 

TIME RESOLVED SPECTROSCOPY, STRUCTURE AND BONDING : THE PRESENT
Discussion Leader: Claude Lecomte (LCM3B, Nancy, France)

Speaker 1: Philip Coppens (SUNY, Buffalo, NY, USA)
What is next in excited state diffraction?

Speaker 2 : R.J. Dwayne Miller (Physics Dept., University of Toronto, Toronto, Canada) 
Femtosecond Electron Diffraction: Making the Molecular Movie

Speaker 3 : Majed Chergui (LSU, ISIC, Lausanne, Switzerland)
Photoinduced electronic and structural changes in liquids probed by picosecond X-ray absorption spectroscopy


Poster Session I (Chairman : Dylan Jayatilaka, UWA, Perth, Australia) 

3. Evening session 

TIME RESOLVED SPECTROSCOPY, STRUCTURE AND BONDING : THE FUTURE

Discussion Leader: Jochen R. Schneider (DESY, Hamburg, Germany)

Speaker 1 : Massimo Altarelli (European XFEL Project team, DESY, Hamburg, Germany)
Planning for time resolved experiments at the European XFEL

Speaker 2 : Jerome Hastings (SLAC, Menlo Park, California, USA)
Opportunities and Challenges Presented by the LCLS

Speaker 3 : Henry Chapman (LLNL, Livermore, CA, USA) 
Ultrafast Coherent X-ray Imaging with Free- Electron Lasers 


Tuesday 3 July 
4. Morning session 

HIGH THROUGHPUT OR QUALITY: ALTERNATIVE PATHS FOR X-RAY DIFFRACTION

Discussion Leader: Bo B. Iversen (iNANO, University of Aarhus, Aarhus, Denmark)

Speaker 1 : Mike Probert (Durham University, Durham, UK)
Spend time collecting, or wishing you had

Speaker 2 Alan Pinkerton (University of Toledo, Toledo, OH, USA)
"Optimization and evaluation of data quality for charge density studies

Speaker 3 Hans-Beat Brgi (University of Bern, Bern, Switzerland)
Vibrational dynamics of molecules in crystals from the temperature dependence of high quality Bragg data

Poster Session I (Chairman : Dylan Jayatilaka, UWA, Perth, Australia) 


5. Evening session 

NEW TECHNIQUES AND TOOLS FOR STRUCTURE, BONDING AND PROPERTIES IN BIOLOGY 

Discussion Leader: Sine Larsen (ESRF, Grenoble, France and Univ. Copenhaghen, DK)

Speaker 1 : Pieter Glatzel (ESRF, Grenoble, France)
Electron distribution and inner-shell spectroscopy: Can we measure oxidation states?

Speaker 2 : Cherif Matta (Mount Saint Vincent University, Halifax, Nova Scotia, Canada)
Bond dissociation in biological molecules: Insight from the Theory of Atoms in Molecules

Wednesday 4 July 
6. Morning session

TOWARD CHARGE DENSITIES FOR PROTEINS: WHICH DATABASE TO USE? WILL BIOLOGISTS 
CARE?

Discussion Leader: Paul L.A. Popelier (University of Manchester, Manchester, UK)

Speaker 1 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".

Speaker 2 Christian Jelsch (LCM3B, Nancy, France)
On the application of an experimental multipolar atoms library for accurate refinement of small-molecule and 
protein crystal structures

Speaker 3 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

Speaker 4 Birger Dittrich (University Western Australia, Perth, Australia)
Invariom modeling: past achievements and future developments


Poster Session II (Chairman : Dylan Jayatilaka, UWA, Perth, Australia) 

7. Evening session

PROGRESSES IN ELECTRON DIFFRACTION

Discussion Leader: Kenji Tsuda (Tohoku University, Sendai, Japan)

Speaker 1 : Chong-Yu Ruan (Michigan State University, East Lansing, MI, USA)
Ultrafast meets ultrasmall: the development of ultrafast electron nanocrystallography

Speaker 2 : Jesper Friis (NTNU, Trondheim, Norway)
Charge density studies using convergent beam electron diffraction


Thursday 5 July 
8. Morning session 

CHEMICAL CONCEPTS FROM ELECTRON DENSITY: THEORY VS EXPERIMENT

Discussion Leader: Richard F.W. Bader (McMaster Univ., Hamilton, Ontario, Canada)

Speaker 1 : Miguel A. Blanco (Universidad de Oviedo, Oviedo, Spain)
Electron number distributions, interacting quantum atoms, and chemical bonds in real space

Speaker 2 : Wolfgang Scherer (University of Augsburg, Augsburg, Germany)
On the nature and consequences of ligand-induced charge concentrations in transition metal oxides, carbides and 
alkyls

Speaker 3 : Louis J. Farrugia (University of Glasgow, Glasgow, Scotland)
Topological characterisation of the transition metal-metal bond in ligand bridged systems

Poster Session II (Chairman : Dylan Jayatilaka, UWA, Perth, Australia) 

9. Evening session

DENSITIES, DENSITY MATRICES AND WAVEFUNCTIONS
(dedicated to Prof. Vedene H. Smith, Jr)

Discussion Leader: AJIT THAKKAR (Univ. of New Brunswick, Fredericton, Canada)

Speaker 1 David A Mazziotti (University of Chicago, Chicago, IL, USA)
Reduced-density-matrix mechanics with application to many-electron molecules

Speaker 2 Wolf Weyrich (University of Konstanz, Konstanz, Germany)
Title : To be announced

Friday 6 July 
Breakfast and departure

SCHOLARSHIPS: 

A limited number of SCHOLARSHIPS, in the form of IUCr Young Scientists Awards are available for 
graduate students and post-docs under 35. Applications for this financial contribution toward 
accommodation and/or travel should be made to the chair and include a recent CV and full mailing and email 
address.

Disclaimer :
International Union of Crystallography Scientific Freedom Policy Statement: The Organizing Committee of the 
Electron Distribution and Chemical Bonding Gordon Conference observes the basic policy of non-discrimination 
and affirms the right and freedom of scientists to associate in international scientific activity without regard to such 
factors as citizenship, religion, creed, political stance, ethnic origin, race, colour, language, age or gender, in 
accordance with the Statutes of the International Council for Science. 
At this meeting no barriers will exist which would prevent the participation of bona fide scientists.
NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
All @ signs were changed to {:} to fight spam. Before you send e-mail, you need to change {:} to @
For example: change joe{:}big123comp.com to joe@big123comp.com
Please let colleagues know about conference listingts at Computational Chemistry List Conference Page at http://www.ccl.net/chemistry/a/conferences/.

Please help: If you find this conference list useful but you noticed some conference missing, please consider including it here by using the Conference Submission Page. It is free but your support is welcome. You will help others!!!

Modified: Sun May 13 20:57:12 2007 GMT
Page accessed 4438 times since Sun May 13 20:53:43 2007 GMT

Please help maintain CCL: If you found that your conference is listed here, please consider supporting CCL as a Supporting Member or use other Paid Services of CCL to ensure the continuation of this useful service. We cannot do it without your help.