Conference Time: 2nd May 2024, 11:20:38pm CEST
Conference AgendaOverview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 2nd May 2024, 11:20:38pm CEST
10:20am - 12:45pmSMS-1: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Location: 221-2 Session Chair: Marc de Boissieu Session Chair: Yasushi Ishii
10:20am - 10:25am Introduction to session
Marc de Boissieu , Yasushi Ishii
10:25am - 10:45am An-Pang Tsai: an exceptional career from quasicrystals to catalysis
Marc de Boissieu
Univ. Grenoble Alpes, CNRS, Grenoble INP, SIMAP F-38000, Grenoble France
10:45am - 11:15am Structure of Tsai-type icosahedral quasicrystals
Hiroyuki Takakura
Division of Applied Physics, Faculty of Engineering, Hokkaido University, Sapporo, Japan
11:15am - 11:45am Heritage from Professor An Pang Tsai to the research field of metallic catalysis materials
Satoshi KAMEOKA
Tohoku University, Sendai, Japan
11:45am - 12:05pm An Pang Tsai – a chemist
Yuri Grin
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Germany
12:05pm - 12:25pm Epitaxial Thin Films on Tsai-type Quasicrystals
Hem Raj Sharma, Sam Coates, Sanger Hars, Ronan McGrath
The University of Liverpool, Liverpool, United Kingdom
12:25pm - 12:45pm An-Pang Tsai, a scientist, inspirator and friend
Sven Lidin 1 , Julia Maria Hübner2
1 Lund University, Lund, Sweden; 2 Lund University, Lund, Sweden
2:55pm - 5:55pmSF-1: Software Fayre 1 Location: 221-2 Session Chair: Martin Lutz
2:55pm - 3:40pm EMDA - Tools for cryoEM map validation
Rangana Sanjeewa Warshamanage
MRC Laboratory of Molecular Biology, Cambridge, United Kingdom
3:40pm - 4:25pm MStruct - software for MicroStructure analysis by powder diffraction
Zdeněk Matěj1 , Milan Dopita2
1 MAX IV Laboratory, Lund University, Lund, Sweden; 2 Charles University, Faculty of Mathematics and Physics, Prague
4:25pm - 5:10pm Advanced tools for charge density refinement/modelling with MoProSuite
Christian Jelsch, Benoit Guillot
CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France
5:10pm - 5:55pm Software tools for flexibility and symmetry analysis of macromolecules
Sergei Grudinin
CNRS, Grenoble, France
10:20am - 12:45pmSF-2: Software Fayre 2 Location: 221-2 Session Chair: Martin Lutz
10:20am - 11:05am Using next generation ab initio models with AMPLE
Adam James Simpkin
University of Liverpool, Liverpool, United Kingdom
11:05am - 11:50am What literature papers are related to my diffraction dataset? Pydatarecognition - a web project of the IUCr Journals and Columbia University
Martin Karlsen1 , Berrak Ozer1 , Peter Raymond Strickland2 , Simon Westrip2 , Nicola Ashcroft2 , Brian McMahon2 , David Holden2 , Song Sang Koh2 , Simon J. L. Billinge 1
1 Columbia University, New York, USA; 2 International Union of Crystallography, Chester, United Kingdom
11:50am - 12:35pm SIMBAD: Sequence independent MR
Adam James Simpkin
University of Liverpool, Liverpool, United Kingdom
2:45pm - 5:10pmSMS-2: Exemplary practice in chemical, biological and materials database archiving Location: 221-2 Session Chair: Suzanna Ward Session Chair: Genji Kurisu Invited: Ian Bruno (UK), Stephen Burley (USA)
2:45pm - 2:50pm Introduction to session
Suzanna Ward , Genji Kurisu
2:50pm - 3:20pm CSD One Million: Reasons why the crystallographic community is exemplary
Ian Bruno , Natalie Johnson, Matthew Lightfoot, Suzanna Ward
The Cambridge Crystallographic Data Centre, Cambridge, United Kingdom
3:20pm - 3:50pm RCSB Protein Data Bank: Celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D
Stephen K. Burley
Rutgers, The State University of New Jersey, Piscataway, United States of America
3:50pm - 4:15pm Behind the scenes - data processing and quality assurance for the ICSD
Annett Steudel , Stephan Rühl
FIZ Karlsruhe - Leibniz-Institut für Informationsinfrastruktur, Eggenstein-Leopoldshafen, Germany
4:15pm - 4:40pm The Full Plate: Benefits of simulated and raw data digital patterns in the Powder Diffraction FileTM
Stacy Gates-Rector , Thomas Blanton, Vesna Bosnic, Soorya Kabekkodu, Justin Blanton
International Centre for Diffraction Data, Newtown Square, United States of America
4:40pm - 5:05pm Protein Data Bank Japan: 20 years and more as the Asian hub for 3D structure and the founding member of the wwPDB
Genji Kurisu
Osaka University, Osaka, Japan
10:20am - 12:45pmMS-36: Generalizations of crystallographic groups and their applications Location: 221-2 Session Chair: Gregory L McColm Session Chair: Eden Delight Miro Invited: Pavel Kalouguine (France), Martin Cramer Pedersen (Denmark)
10:20am - 10:25am Introduction to session
Gregory L McColm , Eden Delight Miro
10:25am - 10:55am Behind the curve: Generating and analysing nets and tessellations on periodic minimalsurfaces in their universal covering space
Martin Cramer Pedersen 1 , Jacob J. K. Kirkensgaard1,2 , Stephen T. Hyde3
1 Niels Bohr Institute, University of Copenhagen; 2 Department of Food Science, University of Copenhagen; 3 School of Chemistry, University of Sydney
10:55am - 11:25am Flat-branched semisimplicial complexes: a versatile tool for aperiodic solids
Pavel Kalugin1 , André Katz2
1 Laboratoire de Physique des Solides, Université Paris-Saclay, Orsay, France; 2 Directeur de recherche honoraire, CNRS, France
11:25am - 11:45am Coordinated Colorings and their Chromatic Groups
Agatha Kristel M. Abila 1 , Eduard C. Taganap2 , Ma. Louise Antonette N. De las Peñas3
1 Southern Luzon State University - Lucena Campus, Lucena City, 4301, Philippines; 2 Department of Mathematics and Physics, Central Luzon State University, Science City of Munoz, Nueva Ecija 3120, Philippines; 3 Department of Mathematics, Ateneo de Manila University, Quezon City, Metro Manila 1108, Philippines
11:45am - 12:05pm Advances in the application of magnetic and non-magnetic superspace-group symmetry
Branton J Campbell , Harold T Stokes
Brigham Young University, Physics & Astronomy, Provo, Utah, USA
12:05pm - 12:25pm Magnetic modes compatible with the symmetry of crystals
Radoslaw Przenioslo , Piotr Fabrykiewicz, Izabela Sosnowska
University of Warsaw, Warsaw, Poland
10:20am - 12:45pmSF-3: Software Fayre 3 Location: 221-2 Session Chair: Martin Lutz Session Chair: Claudia Millán
10:20am - 11:05am Olex2
Horst Puschmann
OlexSys / Durham University, Durham, United Kingdom
11:05am - 11:50am NoSpherA2: non-spherical form factors in Olex2
Florian Kleemiss
University of Regensburg, Regensburg, Germany
lamaGOET - an interface for quantum crystallography
Lorraine Andrade Malaspina
University of Bern, Bern, Switzerland
2:55pm - 5:55pmSF-4: Software Fayre 4 Location: 221-2 Session Chair: Martin Lutz
2:55pm - 3:40pm Open slot
Martin Lutz
Utrecht University, Utrecht, Netherlands, The
3:40pm - 4:25pm Atomic pair distribution function (PDF) in the cloud
Simon Billinge
Columbia University + Brookhaven Lab, New York, United States of America
4:25pm - 5:10pm Advanced modeling of nanostructure from Atomic Pair Distribution Functions (PDFs) using DiffpyCMI on Windows 10
Simon Billinge
Columbia University + Brookhaven Lab, New York, United States of America
5:10pm - 5:55pm Crystallography online by the Bilbao Crystallographic Server
Gemma de la Flor Martin1 , Mois I. Aroyo2
1 Karlsruhe Institute of Technology, Karlsruhe, Germany; 2 University of the Basque Country, Spain
1:45pm - 2:45pmECA - SIG-4: ECA - SIG-4 Electron Crystallography Location: 221-2
2:55pm - 5:55pmSF-5: Software Fayre 5 Location: 221-2 Session Chair: Martin Lutz Session Chair: Claudia Millán
2:55pm - 3:40pm Scipion-ed for electron crystallography
Viktor E. G. Bengtsson
Stockholm University, Stockholm, Sweden
3:40pm - 4:25pm ConPlot: web-based tool for the visualization of protein contact maps and distograms integrated with other data
Filomeno Sanchez Rodriguez
University of Liverpool, Liverpool, United Kingdom
4:25pm - 5:10pm Topological analysis with ToposPro and TopCryst
Vladislav A. Blatov
Samara State Technical University, Samara, Russian Federation
5:10pm - 5:55pm DISCUS Diffuse Scattering and Structure Simulation
Thomas Proffen1 , Reinhard Neder2
1 Oak Ridge National Laboratory, Oak Ridge, United States of America; 2 Institute of Condensed Matter Physics, FAU Erlangen-Nürnberg
2:55pm - 5:55pmSF-6: Software Fayre 6 Location: 221-2 Session Chair: Martin Lutz Session Chair: Claudia Millán
2:55pm - 3:40pm AUSPEX: Finding pathologies in macromolecular X-ray data
Yunyun Gao
University Hamburg, Hamburg, Germany
3:40pm - 4:25pm winPSSP: solving organic materials from powder diffraction
SILVINA PAGOLA
Old Dominion University, Williamsburg, United States of America
4:25pm - 5:10pm Eval15: Intensity integration of area detector images
Martin Lutz
Utrecht University, Utrecht, Netherlands, The
5:10pm - 5:55pm Yell: Diffuse scattering analysis in single crystals
Arkadiy Simonov
ETH Zurich, Zurich, Switzerland
10:20am - 12:45pmSMS-7: Hydrogen rich compounds: design, properties & phase transitions at high pressures Location: 221-2 Session Chair: Artem R Oganov Session Chair: Alexander Goncharov Invited: Chris J. Pickard (UK), Dmitry Semenok (Russia)
10:20am - 10:25am Introduction to session
Artem R Oganov , Alexander Goncharov
10:25am - 10:55am Computational challenges in the search for better superconducting hydrides
Christopher James Pickard
University of Cambridge, Cambridge, United Kingdom
10:55am - 11:25am Room-temperature superconductivity in compressed polyhydrides
Dmitrii Semenok
Skolkovo Institute of Science and Technology, Moscow, Russian Federation
11:25am - 11:55am Electronegativity and Mendeleev number: redefinition of two important atomic chemical descriptors
Artem R Oganov
Skoltech, Moscow, Russian Federation