From owner-chemistry@ccl.net Fri Jun 1 06:14:02 2007 From: "CARLO GATTI c.gatti:+:istm.cnr.it" To: CCL Subject: CCL: GRC on Electron Distribution and Chemical Bonding 1-6 July 2007 Message-Id: <-34388-070601041045-3717-Rxiz1FCJZOEgmbCqW6mPKQ-$-server.ccl.net> X-Original-From: "CARLO GATTI" Date: Fri, 1 Jun 2007 04:10:41 -0400 Sent to CCL by: "CARLO GATTI" [c.gatti]_[istm.cnr.it] ONLY 10 DAYS left (deadline 10 June 2007) to APPLY to the 2007 GORDON RESEARCH CONFERENCE ON ELECTRON DISTRIBUTION AND CHEMICAL BONDING: DYNAMICS AND DENSITIES 1-6 July 2007, Mount Holyoke College , South Hadley, MA, USA http://www.grc.org/programs.aspx?year=2007&program=elecdist Bring your poster! No other conference will ensure your poster the same visibility! All posters will be displayed for at least 2 full days, each poster being discussed in 4 sessions of 2 hours each (a total of at least 8 hrs per poster!), in addition to the free time for discussing and visiting posters in the early afternoons from Monday to Thursday. Dear colleague, Dylan Jayatilaka and I are pleased to draw your attention to the next 2007 GORDON RESEARCH CONFERENCE (GRC) ON ELECTRON DISTRIBUTION AND CHEMICAL BONDING: DYNAMICS AND DENSITIES. The conference will be held in Mount Holyoke College, South Hadley, MA (USA), during the week of 1-6 July 2007. Details on the conference, on the application and registration procedures along with a full conference program can be find at the conference web location : http://www.grc.org/programs.aspx?year=2007&program=elecdist The aim of the conference, the scientific program, the information on IUCr scholarship are detailed below. As you may know, Gordon Research Conferences (GRCs) are the leading international conferences 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. As chair of the conference, I have put together with Dylan Jayatilaka (University of Western Australia, Perth) a conference program that will hopefully fulfill this goal with an outstanding collection of speakers and discussion leaders. AIMS OF THE CONFERENCE This research conference is traditionally aimed at presenting a forum for discussion 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 the charge density field, but at the same time is shaped as to keep the eye towards the coming new directions, those that will be promoted by the advent of the X-ray Free Electron Laser facilities and the exciting opportunities and challenging problems of single-particle X-ray diffraction imaging. Indeed, these instrumental and basic science progresses are increasingly opening the traditional field of this conference towards 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 in proteins, and will debate on the relative importance of "fast" versus "good" X-ray data and on the quality of properties derived thereof. It will also deal with the most recent progresses in electron diffraction, it will discuss as well 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. Looking forward to seeing you next July in Mount Holyoke, With very best regards, Carlo Gatti SCIENTIFIC PROGRAM for a complete program, with timetable, see http://www.grc.org/programs.aspx?year=2007&program=elecdist Sessions, Discussion Leaders, Speakers and Title of the talks 1. WHERE ARE WE NOW, WHERE ARE WE GOING Discussion Leader: Robert F. Stewart (CMU, Pittsburgh, USA) W.H. Eugen Schwarz (AG Theoretische Chemie, Siegen, Germany) Synergic symbiosis of experimental electron density determinations and quantum theoretical calculations Mark A. Spackman (University Western Australia, Perth, Australia) Charge densities from X-ray diffraction data: Looking back, looking forward" 2. TIME RESOLVED SPECTROSCOPY, STRUCTURE AND BONDING : THE PRESENT Discussion Leader: Claude Lecomte (LCM3B, Nancy, France) Philip Coppens (SUNY, Buffalo, NY, USA) What is next in excited state diffraction? R.J. Dwayne Miller (Physics Dept., University of Toronto, Toronto, Canada) Femtosecond Electron Diffraction: Making the Molecular Movie Majed Chergui (LSU, ISIC, Lausanne, Switzerland) Photoinduced electronic and structural changes in liquids probed by picosecond X-ray absorption spectroscopy 3. TIME RESOLVED SPECTROSCOPY, STRUCTURE AND BONDING : THE FUTURE Discussion Leader: Jochen R. Schneider (DESY, Hamburg, Germany) Massimo Altarelli (European XFEL Project team, DESY, Hamburg, Germany) Planning for time resolved experiments at the European XFEL Jerome Hastings (SLAC, Menlo Park, California, USA) Opportunities and Challenges Presented by the LCLS Henry Chapman (LLNL, Livermore, CA, USA) Ultrafast Coherent X-ray Imaging with Free- Electron Lasers 4. HIGH THROUGHPUT OR QUALITY: ALTERNATIVE PATHS FOR X-RAY DIFFRACTION Discussion Leader: Bo B. Iversen (iNANO, University of Aarhus, Aarhus, Denmark) Mike Probert (Durham University, Durham, UK) Spend time collecting, or wishing you had Alan Pinkerton (University of Toledo, Toledo, OH, USA) Optimization and evaluation of data quality for charge density studies Hans-Beat Brgi (University of Bern, Bern, Switzerland) Vibrational dynamics of molecules in crystals from the temperature dependence of high quality Bragg data 5. NEW TECHNIQUES AND TOOLS FOR STRUCTURE, BONDING AND PROPERTIES IN BIOLOGY Discussion Leader: Sine Larsen (ESRF, Grenoble, France and Univ. Copenhaghen, DK) Pieter Glatzel (ESRF, Grenoble, France) Electron distribution and inner-shell spectroscopy: Can we measure oxidation states? Cherif Matta (Mount Saint Vincent University, Halifax, Nova Scotia, Canada) Bond dissociation in biological molecules: Insight from the Theory of Atoms in Molecules 6. TOWARD CHARGE DENSITIES FOR PROTEINS: WHICH DATABASE TO USE? WILL BIOLOGISTS CARE? Discussion Leader: Paul L.A. Popelier (University of Manchester, Manchester, UK) 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". Christian Jelsch (LCM3B, Nancy, France) On the application of an experimental multipolar atoms library for accurate refinement of small-molecule and protein crystal structures 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 Birger Dittrich (University Western Australia, Perth, Australia) Invariom modeling: past achievements and future developments 7. PROGRESSES IN ELECTRON DIFFRACTION Discussion Leader: Kenji Tsuda (Tohoku University, Sendai, Japan) Chong-Yu Ruan (Michigan State University, East Lansing, MI, USA) Ultrafast meets ultrasmall: the development of ultrafast electron nanocrystallography Jesper Friis (NTNU, Trondheim, Norway) Charge density studies using convergent beam electron diffraction 8. CHEMICAL CONCEPTS FROM ELECTRON DENSITY: THEORY VS EXPERIMENT Discussion Leader: Richard F.W. Bader (McMaster Univ., Hamilton, Ontario, Canada) Miguel A. Blanco (Universidad de Oviedo, Oviedo, Spain) Electron number distributions, interacting quantum atoms, and chemical bonds in real space Wolfgang Scherer (University of Augsburg, Augsburg, Germany) On the nature and consequences of ligand-induced charge concentrations in transition metal oxides, carbides and alkyls Louis J. Farrugia (University of Glasgow, Glasgow, Scotland) Topological characterisation of the transition metal-metal bond in ligand bridged systems 9. DENSITIES, DENSITY MATRICES AND WAVEFUNCTIONS (in honor of Prof. Vedene H. Smith, Jr) Discussion Leader: AJIT THAKKAR (Univ. of New Brunswick, Fredericton, Canada) David A Mazziotti (University of Chicago, Chicago, IL, USA) Reduced-density-matrix mechanics with application to many-electron molecules Wolf Weyrich (University of Konstanz, Konstanz, Germany) Title : To be announced 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. Funding from NIH (National Institute of Health) is also available.