logo MaThCryst

International Union of Crystallography
Commission on Mathematical and Theoretical Crystallography

Summer School on Mathematical and Theoretical Crystallography

Palazzo Feltrinelli, Gargnano, Garda Lake (Italy), 27 April - 2 May 2008

In cooperation with the IUCr Crystallographic Teaching Commission.


Sponsors
International Union of Crystallography European Crystallographic Association Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali Dipartimento di Scienza dei Materiali, Università Milano Bicocca  Università di Milano Bicocca Italian Crystallographic Association
International Union of Crystallography European Crystallographic Association Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali Dipartimento di Scienza dei Materiali, Università Milano Bicocca Università di Milano Italian Crystallographic Association

Panalytical



International Program Committe

Program

Program and Abstracts of the Poster Presentations are available in PDF format (494 Kb).

Sunday April 27. Registration and accommodation.

Monday April 28, morning. Introduction to crystallographic symmetry I. Massimo Nespolo, Université Henri Poincaré Nancy I, France

Basics of group theory. Space groups and space group types. Hermann-Mauguin symbols. Wyckoff positions, site symmetry. Unconventional settings of space groups. Extracting information from Volume A of the International Tables for Crystallography

Monday April 28, afternoon. Introduction to crystallographic symmetry II. Mois I. Aroyo, Universidad del Pais Vasco, Bilbao, Spain

Mappings, symmetry operations, 4x4 matrices. Basis and coordinate transformations, origin shifts. Subgroups and splitting of Wyckoff positions.

Tuesday April 29. Group theory applied to crystallography. Bernd Souvignier, Radboud University Nijmegen, The Netherlands

Dimension-independent fundamental notions of crystallographic groups (lattices, point groups, vector systems); classification of crystallographic groups (arithmetic/geometric classes, crystal systems, lattice systems, crystal families). Equivalent descriptions for a crystal structure (use of normalizers).

Wednesday April 30, morning. Subgroups of space groups. Mois I. Aroyo, Universidad del Pais Vasco, Bilbao, Spain

Exercises on the Volume A1 of the International Tables for Crystallography

Wednesday April 30, afternoon. The symmetry principle in crystal chemistry - I. Ulrich Müller, University of Marburg, Germany

Instructions how to build trees of group-subgroup relations between space groups. Examples for translationengleiche, klassengleiche and isomorphic subgroups; space groups related by a common supergroup; large structural families. Pitfalls and possible sources of errors.

Thursday May 1, morning. The symmetry principle in crystal chemistry - II. Ulrich Müller, University of Marburg, Germany

Applications: Structures with close-packed atoms and occupied interstices; symmetry aspects at phase transitions and topotactic reactions, twinning, domains; wrong structure determinations due to twinning; symmetry relations among molecular structures

Thursday May 1, afternoon. Role of symmetry and energy in structural phase transitions. Michele Catti, University of Milano-Bicocca, Italy

Elements of Landau theory of structural phase transitions. Symmetry group-subgroup relationships. Reconstructive, displacive and order-disorder solid-solid transformations. Evaluation of the crystal energy by periodic quantum-mechanical techniques. Applications to thermodynamic and kinetic aspects of displacive and reconstructive phase transitions of inorganic crystals
.

Friday May 2, morning. Computer tools in mathematical crystallography. Mois I. Aroyo, Universidad del Pais Vasco, Bilbao, Spain

Introduction to the Bilbao Crystallographic Server

Friday May 2, afternoon. Understanding organic crystal packing: how intermolecular energies determine crystal symmetry and intermolecular geometry. Angelo Gavezzotti, University of Milano, Italy

Fundamentals of intermolecular potentials. Correlation-dispersion and exchange-repulsion. Close packing symmetry elements. Restrictions on space groups for organic crystals. Use of crystallographic Databases. Models for the calculation of intermolecular energies: recognition in gas-phase dimers versus pairwise molecular interactions in crystals. Quantitative ranking of approach modes: the hydrogen bond versus other bonding interactions. Quantitative ranking of lattice energies among polymorphs; crystals structure 'prediction'.

Contacts

For inquiries only about the scientific program, . For inquiries about the local organization write to Prof. Angiolina Comotti, University of Milano-Bicocca ( ).

Conference venue

The school took place at Palazzo Feltrinelli, on the Garda Lake. This beautiful historical Villa is now owned by the University of Milan and is dedicated to Workshop and Meeting activities.

Gargnano is a small resort village on Garda Lake, about 150 km east of Milan.

List of participants

Name Surname Country email
Tatiana Barsukova Germany
Thai Thanh Thu Bui France
Loredana Canfora Italy
Alessandra Crispini Italy
Kaustuv Datta UK
Rita De Zorzi Italy
Jérome Ehrhart France
Chiara Elmi Italy
René Felix Philippines
Roberto Fernández de Luis Spain
Fabia Gozzo Switzerland
Jens Kling Germany
Kumar Kulriya Pawan India
Claudia Loose Germany
Manuel Loquias Germany
Hołyńska Małgorzata Poland
Paola Manzari Italy
Enrico Mugnaioli Germany
Danel Orobengoa Spain
Orive Joseba Spain
Asli Oztruk Turkey
Luca Palin Italy
Urko Petralanda Spain
Lyudvig Petrosyan Armenia
Isabella Pignatelli Italy
Daniele Pontiroli Italy
Alessia Provino Italy
Giorgia Saga Italy
Roland Schierholz Germany
Silvia Schumann Germany
Marcus Schwarz Germany
Claudia Scotti Italy
Saori Shiraki USA
Airon Soegiarto USA
Stefan Stöber Germany
Sunil Varughese India
Marco Visconti Italy
Anna-Maria Welsch Germany
Federico Wrubl Italy
Atsushi Yamamoto Japan

Didactic material

The files of the part of the presentations are available for download in one of the following format:

Files


The Organizers of the Summer School on Mathematical and Theoretical Crystallography observed 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 sex, in accordance with the Statutes of the International Council for Science. At this school no barriers existed which would have prevented the participation of bona fide scientists.

Last updated: 21 May 2008
Back to MaThCryst home

XHTML code validates W3C CSS validates W3C