Conference Agenda

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

 
Date: Sunday, 15/Aug/2021
10:20am
-
12:45pm
SMS-1: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis
Location: 221-2
Chair: Marc de Boissieu
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



10:45am - 11:15am

Structure of Tsai-type icosahedral quasicrystals

Hiroyuki Takakura



11:15am - 11:45am

Heritage from Professor An Pang Tsai to the research field of metallic catalysis materials

Satoshi KAMEOKA



11:45am - 12:05pm

An Pang Tsai – a chemist

Yuri Grin



12:05pm - 12:25pm

Epitaxial Thin Films on Tsai-type Quasicrystals

Hem Raj Sharma, Sam Coates, Sanger Hars, Ronan McGrath



12:25pm - 12:45pm

An-Pang Tsai, a scientist, inspirator and friend

Sven Lidin, Julia Maria Hübner

2:55pm
-
5:55pm
SF-1: Software Fayre 1
Location: 221-2
Chair: Martin Lutz
 
2:55pm - 3:40pm

EMDA - Tools for cryoEM map validation

Rangana Sanjeewa Warshamanage



3:40pm - 4:25pm

MStruct - software for MicroStructure analysis by powder diffraction

Zdeněk Matěj, Milan Dopita



4:25pm - 5:10pm

Advanced tools for charge density refinement/modelling with MoProSuite

Christian Jelsch, Benoit Guillot



5:10pm - 5:55pm

Software tools for flexibility and symmetry analysis of macromolecules

Sergei Grudinin


 
Date: Monday, 16/Aug/2021
10:20am
-
12:45pm
SF-2: Software Fayre 2
Location: 221-2
Chair: Martin Lutz
 
10:20am - 11:05am

Using next generation ab initio models with AMPLE

Adam James Simpkin



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 Karlsen, Berrak Ozer, Peter Raymond Strickland, Simon Westrip, Nicola Ashcroft, Brian McMahon, David Holden, Song Sang Koh, Simon J. L. Billinge



11:50am - 12:35pm

SIMBAD: Sequence independent MR

Adam James Simpkin

2:45pm
-
5:10pm
SMS-2: Exemplary practice in chemical, biological and materials database archiving
Location: 221-2
Chair: Suzanna Ward
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



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



3:50pm - 4:15pm

Behind the scenes - data processing and quality assurance for the ICSD

Annett Steudel, Stephan Rühl



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



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


 
Date: Tuesday, 17/Aug/2021
10:20am
-
12:45pm
MS-36: Generalizations of crystallographic groups and their applications
Location: 221-2
Chair: Gregory L McColm
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, Jacob J. K. Kirkensgaard, Stephen T. Hyde



10:55am - 11:25am

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

Pavel Kalugin, André Katz



11:25am - 11:45am

Coordinated Colorings and their Chromatic Groups

Agatha Kristel M. Abila, Eduard C. Taganap, Ma. Louise Antonette N. De las Peñas



11:45am - 12:05pm

Advances in the application of magnetic and non-magnetic superspace-group symmetry

Branton J Campbell, Harold T Stokes



12:05pm - 12:25pm

Magnetic modes compatible with the symmetry of crystals

Radoslaw Przenioslo, Piotr Fabrykiewicz, Izabela Sosnowska


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

Olex2

Horst Puschmann



11:05am - 11:50am

NoSpherA2: non-spherical form factors in Olex2

Florian Kleemiss



lamaGOET - an interface for quantum crystallography

Lorraine Andrade Malaspina

2:55pm
-
5:55pm
SF-4: Software Fayre 4
Location: 221-2
Chair: Martin Lutz
 
2:55pm - 3:40pm

Open slot

Martin Lutz



3:40pm - 4:25pm

Atomic pair distribution function (PDF) in the cloud

Simon Billinge



4:25pm - 5:10pm

Advanced modeling of nanostructure from Atomic Pair Distribution Functions (PDFs) using DiffpyCMI on Windows 10

Simon Billinge



5:10pm - 5:55pm

Crystallography online by the Bilbao Crystallographic Server

Gemma de la Flor Martin, Mois I. Aroyo


 
Date: Thursday, 19/Aug/2021
1:45pm
-
2:45pm
ECA - SIG-4: ECA - SIG-4 Electron Crystallography
Location: 221-2
2:55pm
-
5:55pm
SF-5: Software Fayre 5
Location: 221-2
Chair: Martin Lutz
Chair: Claudia Millán
 
2:55pm - 3:40pm

Scipion-ed for electron crystallography

Viktor E. G. Bengtsson



3:40pm - 4:25pm

ConPlot: web-based tool for the visualization of protein contact maps and distograms integrated with other data

Filomeno Sanchez Rodriguez



4:25pm - 5:10pm

Topological analysis with ToposPro and TopCryst

Vladislav A. Blatov



5:10pm - 5:55pm

DISCUS Diffuse Scattering and Structure Simulation

Thomas Proffen, Reinhard Neder


 
Date: Friday, 20/Aug/2021
2:55pm
-
5:55pm
SF-6: Software Fayre 6
Location: 221-2
Chair: Martin Lutz
Chair: Claudia Millán
 
2:55pm - 3:40pm

AUSPEX: Finding pathologies in macromolecular X-ray data

Yunyun Gao



3:40pm - 4:25pm

winPSSP: solving organic materials from powder diffraction

SILVINA PAGOLA



4:25pm - 5:10pm

Eval15: Intensity integration of area detector images

Martin Lutz



5:10pm - 5:55pm

Yell: Diffuse scattering analysis in single crystals

Arkadiy Simonov


 
Date: Saturday, 21/Aug/2021
10:20am
-
12:45pm
SMS-7: Hydrogen rich compounds: design, properties & phase transitions at high pressures
Location: 221-2
Chair: Artem R Oganov
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



10:55am - 11:25am

Room-temperature superconductivity in compressed polyhydrides

Dmitrii Semenok



11:25am - 11:55am

Electronegativity and Mendeleev number: redefinition of two important atomic chemical descriptors

Artem R Oganov