Conference Agenda

Overview 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: 26th Nov 2022, 02:33:46pm CET

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Session Overview
Location: 221-2
60 2nd floor
Date: Saturday, 14/Aug/2021
9:00am - 4:30pmWorkshop - WDQA: Data quality assesment
Location: 221-2
Session Chair: Julian Henn
Date: Sunday, 15/Aug/2021
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


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 Lidin1, Julia Maria Hübner2

1Lund University, Lund, Sweden; 2Lund 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

1MAX IV Laboratory, Lund University, Lund, Sweden; 2Charles 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

Date: Monday, 16/Aug/2021
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. Billinge1

1Columbia University, New York, USA; 2International 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

Date: Tuesday, 17/Aug/2021
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 Pedersen1, Jacob J. K. Kirkensgaard1,2, Stephen T. Hyde3

1Niels Bohr Institute, University of Copenhagen; 2Department of Food Science, University of Copenhagen; 3School of Chemistry, University of Sydney

10:55am - 11:25am

Flat-branched semisimplicial complexes: a versatile tool for aperiodic solids

Pavel Kalugin1, André Katz2

1Laboratoire de Physique des Solides, Université Paris-Saclay, Orsay, France; 2Directeur de recherche honoraire, CNRS, France

11:25am - 11:45am

Coordinated Colorings and their Chromatic Groups

Agatha Kristel M. Abila1, Eduard C. Taganap2, Ma. Louise Antonette N. De las Peñas3

1Southern Luzon State University - Lucena Campus, Lucena City, 4301, Philippines; 2Department of Mathematics and Physics, Central Luzon State University, Science City of Munoz, Nueva Ecija 3120, Philippines; 3Department 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

Date: Wednesday, 18/Aug/2021
10:20am - 12:45pmSF-3: Software Fayre 3
Location: 221-2
Session Chair: Martin Lutz
Session Chair: Claudia Millán
10:20am - 11:05am


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

1Karlsruhe Institute of Technology, Karlsruhe, Germany; 2University of the Basque Country, Spain

Date: Thursday, 19/Aug/2021
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

1Oak Ridge National Laboratory, Oak Ridge, United States of America; 2Institute of Condensed Matter Physics, FAU Erlangen-Nürnberg

Date: Friday, 20/Aug/2021
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


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

Date: Saturday, 21/Aug/2021
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


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