Sunday evening, 8/30/98
Large Systems |
Discussion Leader: Sine Larsen
(Univ. Copenhagen, Denmark)
Robert H. Blessing
(Hauptman-Woodward Institute, Buffalo, New York, USA) -
Experimental Electron Density Analysis with Protein Crystals?
Monday morning, 8/31/98
Charge Densities: Modelling and Analysis |
Discussion Leader: Niels Hansen
(Univ. of H.Poincare, Nancy, France)
Gerard Bricogne
(University of Cambridge, UK) - Maximum Entropy Method
Mark
Spackman (University of New England, Armidale, Australia) -
Calibrating Intermolecular Interaction Energies from Mulitpole-derived
Charge Densities:
Implications for the Multipole Model and the Quality of X-ray Data
Bo B. Iversen (Aarhus University, Denmark) -
Accurate Charge Densities in Days - Use of Synchrotrons, Area
Detectors, and very low Temperatures
Monday evening, 8/31/98
POSTER Session I and electron densities |
Session Chair: Claude Lecomte
(Univ. of H.Poincare, Nancy, France)
Fujio Okamura
(National Institute for Research in Inorganic Materials, Tsukuba, Japan) -
A combination of experiments using monochromatized W-K-alpha 1 (0.20882 A),
vacuum chamber, and IP-Weissenberg for high-precision high-resolution
analysis of electron densities in crystals
Tuesday morning, 9/1/98
Radiation Sources and Detectors |
Discussion Leader: Judith Howard
(U. Durham, UK)
Philip
Pattison (University of Lausanne, Switzerland) - "Possibilities
and Pitfalls" of Synchrotron Radiation
Alan
Pinkerton (University of Toledo, USA) - Experiences with
Charge Density Data collected with a 2k CCD Detector
Nour
Eddine Ghermani (University Henri Poincare, Nancy, France) - Does a CCD
Camera make Scintilation Detectors obsolete in Charge Density Research?
A Comparison for Spodumene LiAl(SiO3)2
Tuesday evening, 9/1/98
Future Perspectives |
Discussion Leader: Finn Krebs Larsen
(University of Aarhus, Denmark)
Jochen R.Schneider
(HASYLAB, Hamburg, Germany) - Free-electron Laser for X-rays
Wednesday morning, 9/2/98
Nitroprussides and Holography |
Discussion Leader:
Subrata Ghose
(University of Washington, USA)
Theo Woike
(University of Cologne, Germany) - Holography with
Nitroprussides: The Nature of the Excited States
Philip Coppens
(SUNY/Buffalo, NY, USA) - New experimental and theoretical studies
of the metastable states of transition metal nitrosyl complexes
Peter
Blaha (Vienna University of Technology, Austria) - Density
Functional Calculations on Nitroprussides: Static and Molecular Dynamics
Wednesday evening, 9/2/31/98
POSTER Session II and Electrostatic Potentials |
Session Chair: Karlheinz Schwarz
(TU Vienna, Austria)
Marc Benard
(Univ. of Strasbourg, France) -
Electrostatic Potentials in Supramolecular Chemistry: Quantum Chemical
Modeling of Polyoxometalates
Thursday morning, 9/3/98
Computational methods |
Discussion Leader:
Paul P.Geerlings
(Free University of Brussels, Belgium)
Claudine Katan
(Universite Rennes I, France) - PAW Calculations on Molecular Charge
Transfer Crystals
Jens K. Norskov
(Technical University Lyngby, Denmark) - Nitrogen Fixation on Metal
Surfaces and in Enzymes - Density Functional Theory
Emilio Artacho
(University of Madrid, Spain) -
Density Functional Calculations of Order N applied to DNA
Thursday evening, 9/3/98
Topology |
Discussion Leader: Richard Bader
(McMaster University, Hamilton, Canada)
Enrique Espinosa
(Instituto de Ciencia de Materiales de Barcelona, Spain) -
Experimental Electron Density Overlapping in Hydrogen Bonds:
Topology vs. Energetics
Yu Wang
(National Taiwan University, Taipei, Taiwan ROC) -
Charge Density and Topological Analysis Studies on Metal
Dithiocarbamates