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A REPORT

From June 4 - 14, 2009 one hundred twenty two total participants convened at the E. Majorana Centre for Scientific Culture, Erice, Italy for the 41st Course of the "International School of Crystallography", co-directed by Elena Boldyreva (Novosibirsk, Russia) and Przemek Dera (Chicago, USA) . This was the second course dedicated to high-pressure research, which followed the very successful first course, organized in 2003 by A. Katrusiak and P. McMillan.

The variety of topics, elements of physics, chemistry, materials science, engineering, implications for geology, planetary sciences, biology and pharmaceuticals (see links Purpose of the Course and Scientific Program), explains a very “densely packed” program. 56 lectures were given by 46 speakers. The lectures have been grouped into several logical blocks.

The block on the experimental techniques included the lectures by P. Dera (USA), M. Paz-Pasternak (Israel), Yanbin Wang (USA), M. Mezouar (France), J. Jackson (USA), J.-P. Itie (France), L. Dubrovinsky (Germany), S. Merkel (France), A. Balagurov (Russia), J. Loveday (UK). Apart of the lectures specially focused on the techniques, other lectures devoted to the phenomena also illustrated the applications of various experimental techniques and approaches.

The block considering phenomena started with the “simplest” possible one: compression without any phase transitions or chemical transformations and included the lectures by T. Boffa-Ballaran (Germany), R. Downs (USA), and E. Boldyreva (Russia). A. Katrusiak (Poland) has considered pressure-induced crystallization of liquids as a tool of studying the intermolecular interactions, N. Casati (Italy) discussed the effects of high pressure on the intra-molecular geometry, and B. Winkler (Germany) spoke on the experimental and modeling studies of the role of hydrogen bonding in minerals at high pressure. P. Macchi (Switzerland) gave a comprehensive introduction into the semi- empirical & ab initio quantum chemistry description of solid state phases under high pressures with a special emphasis on the systems with hydrogen bonds, stacking interactions, etc.

Phase transitions induced by high-pressure have been considered in details in another block of lectures, including both theoretical and experimental research: V. Dmitriev (France), H. Sowa (Germany), M. Paz-Pasternak (Israel), D. Kozlenko (Russia), A. Katrusiak (Poland), F. Rodriguez (Spain), J.-P. Itie (France), P. Freire (Brazil), J. Jackson (USA), L. Dubrovinsky (Germany).

High-pressure structures and properties of various types of solids, formed by “simple” elements or small molecules were covered in another lecture block. This block started with an introduction into high-pressure research of hydrogen and hydrides, presented by F. Occelli (France). This topic was originally allocated to Igor Goncharenko, a recognized world leader in the field, who disappeared in a diving accident in 2007, and the lecture started with paying tribute to him and his work. Other lectures from this block included those by M. Santoro (Italy), A. Polian (France), Y. Filinchuk (France), O. Degtyareva (UK), I. Abrikosov (Sweden), S. Scandolo (Italy), W. Grochala (Poland).

The lecture block related to the structures of materials at high-pressures was opened by a comprehensive overview on high-pressure synthesis of advanced materials presented by P. McMillan (UK), which was followed by lectures given by J. Kreisel (France), D. Gatta (Italy), C. Pulham (UK), A. Gauzzi (France), V. Solozhenko (France), B. Winkler (Germany), A. San Miguel (France), A. Oganov (USA), C. Sanloup (UK), P. McMillan (UK), G. Hearne (South Africa), J. Parise (USA), and L. Ehm (USA).

The last but not less important block of lectures described the materials and systems of biological importance, including the pharmaceuticals: E. Boldyreva (Russia), F. Fabbiani (Germany), P. Freire (Brazil), R. Winter (Germany), R. Fourme (France).

Five workshops were an important part of the school schedule:

1) Adjusting, loading a DAC, and crystallizing a liquid in it (organized and led by C. Pulham (UK) assisted by K. Dziubek (Poland) and G. Hearne (South Africa)). Special thanks go to Colin, who brought all the equipment necessary for the demonstrations with him.
2) Treating high-pressure X-ray powder diffraction data (Y. Filinchuk (France)).
3) Obtain reliable and correct data on the equation of state (T. Boffa-Ballaran (Germany))
4) Theoretical calculations of crystal structures and properties at high pressures using USPEX (A. Oganov (USA)) – with an accent on inorganic, ionic and covalent structures. 5)
5) Theoretical calculations of organic, organometallic, coordination compounds at high pressures (P. Macchi (Switzerland)).

A round-table discussion on the improvement of data collecting and processing in high-pressure single-crystal diffraction experiments was originally organized by N. Casati (Italy) assisted by F. Fabbiani (Germany), K. Dziubek (Poland), P. Dera (USA), D. Gatta (Italy), A. Katrusiak (Poland). Many more people have made valuable comments and suggestions (M. Mezouar (France), R. Fourme (France), T. Boffa-Balaran (Germany), R. Downs (USA), Y. Filinchuk (France), M. Probert (UK), to list just a few). It has originated a set of three new online resources for the high-pressure crystallography community, which have been called Digital Resources for High Pressure Crystallography (DigResHPX). The DigResHPX package includes: High Pressure Crystallography blog: http://hpdac.net/, High Pressure Crystallography mailing list: hpdac@hpc.amu.edu.pl, and High Pressure Crystallography wiki: http://cars9.uchicago.edu/surfacewiki/HPCrystallography. These online tools and services are meant to provide a communication platform for exchange of technical information, advice, references, discussions etc. relevant for high-pressure crystallography community. Similar resources (e.g. CCP4 wiki http://ccp4wiki.org/~ccp4wiki/wiki/) are already available to or being created by other specialized branches of crystallography. The links to the resources are being made from the IUCr, COMPRES, EHPRG, AIRAPT, and other relevant sites.

The time allocated for the poster session was doubled in comparison with the past: in addition to the traditional evening sessions there were two “Lunch while watching” sessions. The poster sessions were preceded by short oral presentations of all the posters given by the participants. The total number of posters presented was equal to 52 (a little bit more than 60 % of “non-speaking” participants). Among poster presenters there have been not just the young beginners, but also a world-recognized experts like Valentina Degtyareva (Russia), Malcolm McMahon (UK), Thomas Hansen (France).

The tradition of virtual course has been continued thanks to the enormous efforts of J. Irwin (USA), K. Dziubek and A. Budzianowski (Poland). The largest audience of the virtual participants (30 people) was following the lectures in Novosibirsk despite a 5 hours time difference. This has been made possible thanks to a cooperation of the JointLab (Director A. Arzhannikov) and REC-008 (Director V. Boldyrev) of the Novosibirsk State University. Technical support of N. Zanin (Centre of the New Information Technologies NSU), and the organizational efforts of A. Nartova (REC-008) are gratefully acknowledged.

The questionnaire report shows an agreement factor for the whole meeting of 82% and for the workshops of 66%

Text by Elena Boldyreva and Przemek Dera, revised by Lodovico Riva di Sanseverino. For more details on a book to be published, country, gender and age distribution, lectures download see an extended report by Elena Boldyreva.