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XD program international workshop

[XD workshop attendees]

A new release of the XD program for X-ray Charge Density Analysis was the immediate reason for an international workshop at the State U. of New York at Buffalo held May 12-17, 2003. Sponsorship came from the IUCr, Bruker-AXS, the Center for Computational Research and the Office of the Vice President for Research at the U. at Buffalo. Because of the emphasis on 'hands-on' instruction, the workshop was limited to 40 participants, and was fully subscribed. The new release includes integration of physical properties over topologically defined atomic basins, improved visualization, and the new relativistic wave functions for atoms and ions for analysis of compounds containing relatively heavy elements. The instructional sessions were divided into two parallel tracks. The first was to initiate those new in the field of accurate X-ray diffraction in the main methodologies of X-ray Charge Density Analysis, ranging from multipolar modeling to the application of the Quantum Theory of Atoms in Molecules. The second was to train more experienced scientists in the use of the new release of the XD programming package. P. Macchi of the Inorganic Structural Chemistry Dept. of the U. degli Studi di Milano headed the Program Committee, while A. Volkov of the U. at Buffalo made major contributions to the tutorial exercises. I. Novozhilova, also of UB, took expert care of the organization of the meeting and its social aspects, including the Niagara Falls excursion for which the sun unexpectedly appeared. Participants were unanimous in their praise for the program and the organization of the workshop, which may be repeated in two or three years on a different continent.

Philip Coppens