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: 1st Nov 2024, 12:08:11am CET

 
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Session Overview
Location: Club H
100 1st floor
Date: Saturday, 14/Aug/2021
2:00pm
-
5:00pm
School - Electron 4: Electron Crystallography School
Location: Club H
Chair: Xiaodong Zou
Chair: Louisa Meshi
Chair: Lukáš Palatinus
Date: Sunday, 15/Aug/2021
10:20am
-
12:45pm
MS-7: High troughput vs. careful planning: How to get the best data?
Location: Club H
Chair: John Richard Helliwell
Chair: Selina Lea Sophie Storm

Invited: Danny Axford (UK), Aina Cohen (USA)

 
10:20am - 10:25am

Introduction

Introduction to session

John Richard Helliwell, Selina Lea Sophie Storm



10:25am - 10:55am

Theory, computation, modelling, data, standards

Next-generation Automation and Remote-access Crystallography

Aina Cohen



10:55am - 11:25am

Theory, computation, modelling, data, standards

Strength in Numbers: Exploiting the space between single crystal oscillation and serial femtosecond crystallography

Danny Axford, Sam Horrell, Robin Leslie Owen



11:25am - 11:45am

Theory, computation, modelling, data, standards

Towards High-Throughput Autonomous Infrared Spectromicroscopy

Petrus Zwart, Liang Chen, Marcus Noack, Steven Lee, Patricia Valdespino Castillo, Hoi-Ying Holman



11:45am - 12:05pm

Theory, computation, modelling, data, standards

Strategy in the age of 360° sweeps

Andreas Förster, Marcus Müller, Clemens Schulze-Briese



12:05pm - 12:25pm

Bursary application

Exploring the mechanism of elastically flexible crystals by automatic analysis

Amy Jayne Thompson, Jason Price, Kate Smith, Jack Clegg




Bursary application

Finding the optimal resolution cutoff with PAIREF

Martin Malý, Kay Diederichs, Jan Stránský, Kristýna Adámková, Tereza Skálová, Jan Dohnálek, Petr Kolenko

2:45pm
-
5:10pm
MS-12: Quantum crystallographic studies on intra/inter-molecular interactions
Location: Club H
Chair: Anna Maria Makal
Chair: Chérif F. Matta

Invited: Jacob Overgaard (Denmark), Benoit Guillot (France)

 
2:45pm - 2:50pm

Introduction

Introduction to session

Anna Maria Makal, Chérif F. Matta



2:50pm - 3:20pm

Theory, computation, modelling, data, standards

Beyond multipolar pseudoatom transferability: accounting for intermolecular polarization effects in protein-ligand complexes.

Theo Leduc, Christian Jelsch, Benoit Guillot



3:20pm - 3:50pm

Theory, computation, modelling, data, standards

Using advanced X-ray and neutron diffraction techniques in single molecule magnets research

Jacob Overgaard, Emil Damgaard-Møller, Lennard Krause, Iurii Kibalin, Emil Andreasen Klahn



3:50pm - 4:10pm

Chemical crystallography, crystal structures

Use of transferrable multipoles to extend the range of X-ray charge density study to variable-temperature and high pressure

Krešimir Molčanov, Valentina Milašinović, Anna Krawczuk, Nikita Bogdanov, Boris Zahkarov, Elena Boldyreva, Christian Jelsch



4:10pm - 4:30pm

All topics

NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules

Erna Katharina Wieduwilt, Rubén Laplaza, Giovanni Macetti, David Arias-Olivares, Francesca Peccati, Julia Contreras-García, Alessandro Genoni



4:30pm - 4:50pm

Bursary application

Organic eutectics: characterization, microstructural evolution, and properties.

Titas Pramanik, Ashish Anand, Janaky Sunil, Anjana Joseph, Chandrabhas Narayana, Somnath Dutta, Tayur N. Guru Row



4:50pm - 5:10pm

All topics

Strength and nature of host-guest interactions in metal-organic frameworks from a quantum chemical perspective

Michelle Ernst, Ganna Gryn'ova

7:15pm
-
10:15pm
IUCr: IUCr assembly
Location: Club H
Chair: Sven Lidin
Chair: Alex Ashcroft
Chair: Luc Van Meervelt

IUCr assembly 1

Date: Monday, 16/Aug/2021
10:20am
-
12:45pm
MS-24: Data-driven discovery in crystallography
Location: Club H
Chair: Olivier C. Gagné
Chair: Anton Oliynyk

Invited: Wenhao Sun (USA), Aria Mansouri Tehrani (Switzerland)

 
10:20am - 10:25am

Introduction

Introduction to session

Olivier C. Gagné, Anton Oliynyk



10:25am - 10:55am

Theory, computation, modelling, data, standards

Unsupervised Knowledge Discovery in ‘Big’ Materials Data

Wenhao Sun



10:55am - 11:25am

Theory, computation, modelling, data, standards

Predicting ground state and metastable crystal structures using elemental and phonon mode

Aria Mansouri Tehrani, Bastien F. Grosso, Ramon Frey, Nicola A. Spaldin



11:25am - 11:45am

Theory, computation, modelling, data, standards

Beyond the constraints of chemistry: Crystal structure discovery in particle simulations

Julia Dshemuchadse, Pablo F. Damasceno, Carolyn L. Phillips, Sharon C. Glotzer, Michael Engel



11:45am - 12:05pm

Theory, computation, modelling, data, standards

Data-driven approaches on pair distribution function data: matrix factorization and clustering

Shuyan Zhang, Jie Gong, B. Reeja Jayan, Alan J. H. McGaughey



12:05pm - 12:25pm

Theory, computation, modelling, data, standards

First-principle diffraction simulations as a tool to solve the nanodiffraction problem

Hande Öztürk, I. Cevdet Noyan



12:25pm - 12:45pm

Theory, computation, modelling, data, standards

Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database

Milan Milovanović, Jelena Živković, Dragan Ninković, Jelena Blagojević Filipović, Dubravka Vojislavljević–Vasilev, Ivana Veljković, Ivana Stanković, Dušan Malenov, Vesna Medaković, Dušan Veljković, Snežana Zarić

12:45pm
-
2:45pm
Meeting ECA1: ECA Council Meeting
Location: Club H
Chair: Udo Heinemann
Chair: Arie van der Lee

ECA council meeting 1

2:45pm
-
5:10pm
MS-30: Magnetic structures of novel and functional materials
Location: Club H
Chair: Virginie Simonet
Chair: Václav Petříček

Invited: Wei Tian (USA)Jonathan White (Switzerland)

 
2:45pm - 2:50pm

Introduction

Introduction to session

Virginie Simonet, Václav Petříček



2:50pm - 3:20pm

Physics and fundamental crystallography

IInvestigating the nature of the magnetoelectric coupling in molecular (ND4)2[FeCl5(D2O)] via neutron scattering studies

W. Tian, R. S. Fishman, H. B. Cao, G. Sala, D. M. Pajerowski, V. O. Garlea, T. Hong, L. L. Daemen, Y. Q. Cheng, J. A. Fernandez-Baca



3:20pm - 3:50pm

Physics and fundamental crystallography

Multi-k magnetic phases and topological charges in the candidate Weyl semimetal CeAlGe

Jonathan White



3:50pm - 4:10pm

Physics and fundamental crystallography

Novel incommensurate magnetic phase in the magnetoelectric Sr-doped cobaltate CaBaCo4O7

Javier H. Lohr, Ana L. Larralde, Javier Curiale, Rodolfo D. Sánchez, Javier Campo, Gabriel J. Cuello, Denis Sheptyakov, Lukas Keller, Michel Kenzelmann, Gabriela Aurelio



4:10pm - 4:30pm

Bursary application

View outside the box: Supramolecular synthon and intermolecular interactions as a directing tool for shaping magnetic behaviour in design of supramolecular architectures of copper(II) complexes

Nikolina Penić, Damir Pajić, Marijana Đaković



4:30pm - 4:50pm

Physics and fundamental crystallography

Structural phase transition and magnetic phase diagram of the lacunar spinel GaMo4Se8

Praveen Vir, Kieran Routledge, Nicholas Cook, Philip A. E. Murgatroyd, Sheikh J. Ahmed, Stanislav N. Savvin, John B. Claridge, Jonathan Alaria



4:50pm - 5:10pm

Physics and fundamental crystallography

Neutron powder diffraction studies of magnetic transitions in Fe-based orthorhombic perovskites

Juan Pablo Bolletta, Antoine Maignan, Christine Martin, Raúl Ernesto Carbonio

7:15pm
-
10:15pm
IUCr-2: IUCr assembly
Location: Club H
Chair: Sven Lidin
Chair: Luc Van Meervelt
Chair: Alex Ashcroft

IUCr assembly 2

Date: Tuesday, 17/Aug/2021
10:20am
-
12:45pm
SMS-3: Online crystallography: Tools, apps and web services
Location: Club H
Chair: Eugene Krissinel
Chair: Christian Bertram Hübschle

Invited: Mois Ilia Aroyo (Spain), Victor Lamzin (Germany)

 
10:20am - 10:25am

Introduction

Introduction to session

Eugene Krissinel, Christian Bertram Hübschle



10:25am - 10:55am

Special Sessions

Symmetry database of International Tables online

Eli Kroumova, Gemma de la Flor Martin, Nicola J. Ashcroft, Mois Ilia Aroyo



10:55am - 11:25am

All topics

Macromolecular Model Building Over the Web

Victor S. Lamzin, Egor Sobolev, Philipp Heuser



11:25am - 11:45am

Special Sessions

Live monitoring onsite, remote and unattended data collection on synchrotron MX beamlines

David Aragao, Elliot Nelson



11:45am - 12:05pm

Special Sessions

Introduction to invariant-based machine learning for periodic crystals

Vitaliy Kurlin, Jakob Ropers, Marco M Mosca, Olga Anosova



12:05pm - 12:25pm

All topics

Solving Macromolecular Structures Online with CCP4

Ville Uski, Eugene Krissinel, Charles Ballard, Andrey Lebedev, Ronan Keegan



12:25pm - 12:45pm

General interest

eSPC, an Online Data Analysis Platform for Molecular Biophysics

Maria m. Garcia Alai

12:45pm
-
2:45pm
ECA-ECM: ECM programme committees
Location: Club H
Chair: Sylvain Ravy

ECM programme committee meetings -Versaille,Padova

Date: Wednesday, 18/Aug/2021
10:20am
-
12:45pm
MS-44: Beyond pure point diffraction: Theory and application of diffuse scattering
Location: Club H
Chair: Nicolae Strungaru
Chair: Uwe Grimm

Invited: Chrizaldi Neil Manibo (Germany),  Ella Mara Schmidt (Germany)

 
10:20am - 10:25am

Introduction

Introduction to session

Nicolae Strungaru, Uwe Grimm



10:25am - 10:55am

Bursary application

The mathematics of absolutely continuous diffraction

Chrizaldy Neil Manibo



10:55am - 11:25am

Bursary application

Mean field theory calculations to model single crystal diffuse scattering

Ella Mara Schmidt, Johnathan Bulled, Andrew Goodwin



11:25am - 11:45am

Physics and fundamental crystallography

KOSSEL LINES AND X-RAY LOCALIZED CONICAL MODES

Vladimir Alekseevich Belyakov



11:45am - 12:05pm

Physics and fundamental crystallography

Characterization of the correlated disorder in Ge2Bi4Te7

Matthias Quintelier, Stefano Canossa, Mylène Hendrickx, Romy Poppe, Joke Hadermann



12:05pm - 12:25pm

Methods and instruments

Tuning of disordered local structure in Prussian Blue analogues

Yevheniia Kholina, Arkadiy Simonov



12:25pm - 12:45pm

Physics and fundamental crystallography

Implementation for coping with sample and instrument effects for reverse Monte Carlo modelling of total scattering data

Yuanpeng Zhang

12:45pm
-
2:45pm
Meeting ECA2: ECA Council Meeting
Location: Club H
Chair: Udo Heinemann
Chair: Arie van der Lee

ECA council meeting 2

2:45pm
-
5:10pm
MS-56: Analysis of the fine structure in electron diffraction data
Location: Club H
Chair: Tatiana Gorelik
Chair: Xiaodong Zou

Invited: Paul Voyles (USA), Cheuk-Wai Tai (Sweden)

 
2:45pm - 2:50pm

Introduction

Introduction to session

Tatiana Gorelik, Xiadong Zhu



2:50pm - 3:20pm

All topics

Approximate Rotational Symmetries in Electron Nanodiffraction from Amorphous Materials

Shuoyuan Huang, Carter Frances, Paul Voyles



3:20pm - 3:50pm

Methods and instruments

Local structure analysis by pair distribution function obtained from a TEM

Cheuk-Wai Tai



3:50pm - 4:10pm

All topics

Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li1.2Ni0.13Mn0.54Co0.13O2

Romy Poppe, Daphne Vandemeulebroucke, Reinhard B. Neder, Joke Hadermann



4:10pm - 4:30pm

Bursary application

High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework

Meng Ge, Zhehao Huang, Xiaodong Zou



4:30pm - 4:50pm

Methods and instruments

Scanning Nano-Structure Electron Microscopy - Hidden Potential for Evolving Systems

Yevgeny Rakita, James L. Hart, Partha Pratim Das, Stavros Nicolopoulos, Sina Shahrezaei, Suveen Nigel Mathaudhu, Mitra L. Taheri, Simon J. L. Billinge



4:50pm - 5:10pm

Methods and instruments

Information theory based plane symmetry classifications: revealing pseudo-symmetries in the presence of noise

Peter Moeck

Date: Thursday, 19/Aug/2021
10:20am
-
12:45pm
MS-64: In-situ and time resolved electron crystallography
Location: Club H
Chair: Andrew Alexander Stewart
Chair: Eva Olsson

Invited: David Flannigan (USA), Maria Batuk (Belgium)

 
10:20am - 10:25am

Introduction

Introduction to session

Andrew Alexander Stewart, Eva Olsson



10:25am - 10:55am

Methods and instruments

Following structure evolution of SrFeOx in redox reactions using in situ 3D electron diffraction

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann



10:55am - 11:25am

Methods and instruments

Time-resolved TEM beyond fast detectors

David J. Flannigan, Jialiang Chen, Wyatt Curtis, Daniel X. Du, Paige E. Engen, Elisah J. VandenBussche, Yichao Zhang



11:25am - 11:50am

Bursary application

Time resolved x-ray diffraction studies of prospective crystalline materials under dynamic ultrasonic loads

Yan Eliovich, Anton Targonskiy, Alexander Blagov, Yuri Pisarevsky, Valentin Akkuratov, Andrei Protsenko, Michail Kovalchuk



11:50am - 12:15pm

Methods and instruments

Discovering and transforming precipitate phases in aluminium alloys using in situ transmission electron microscopy

Laure Bourgeois, Zezhong Zhang, Yong Zhang, Xiaofen Tan, Yiqiang Chen, Matthew Weyland, Philip N.H. Nakashima, Nikhil V. Medhekar



12:15pm - 12:40pm

Bursary application

Elucidation of Linker Motion in Metal-Organic Frameworks by Three-Dimensional Electron Diffraction

Laura Samperisi, Aleksander Jaworski, Gurpreet Kaur, Karl P. Lillerud, Xiaodong Zou, Zhehao Huang

1:00pm
-
2:30pm
Meeting - Quantum: Commission on Quantum Crystallography Open Meeting
Location: Club H
Chair: Paulina Maria Dominiak
2:45pm
-
5:10pm
MS-66: Integrative structural biology: The next 50 years of the Protein Data Bank
Location: Club H
Chair: Stephen K. Burley
Chair: Dina Schneidman

Invited: Andrej Sali (USA),  Fei Xu (China)

 
2:45pm - 2:50pm

Introduction

Introduction to session

Stephen K. Burley, Dina Schneidman



2:50pm - 3:20pm

Biological and macromolecular crystallography

Crystal structure of the first orphan GPCR

Fei Xu



3:20pm - 3:50pm

Biological and macromolecular crystallography

From integrative structural biology to cell biology

Andrej Sali



3:50pm - 4:10pm

Biological and macromolecular crystallography

Crystal and Cryo-EM structures provide insight into how pro-neurodegenerative SARM1 is activated and cleave NAD+.

Thomas Ve, Weixi Gu, Jeffrey D. Nanson, Yun Shi, Katie Cunnea, Philip S. Kerry, Todd Bosanac, Robert O. Hughes, Bostjan Kobe



4:10pm - 4:30pm

Bursary application

Structural studies of Cysteine Synthase Complex obtained from Klebsiella pneumoniae.

Shubham Semwal, Deepansh Mody, Vibha Gupta, Julie Bouckaert



4:30pm - 4:50pm

Biological and macromolecular crystallography

Crystal structure of a complex between the electron-transfer partners arsenite oxidase and cytochrome c552, from the arsenite respiring bacterium Rhizobium sp. NT-26.

Nilakhi Poddar, Joanne M Santini, Megan J Maher



4:50pm - 5:10pm

Biological and macromolecular crystallography

Structural evidence for active site complementation and diverse oligomerization in two bacterial α-L-Fucosidases from the same organism

Jan Dohnálek, Terézia Kovaľová, Tomáš Kovaľ, Jan Stránský, Petr Kolenko, Jarmila Dušková, Patricie Vodičková, Vojtěch Spiwok, Eva Benešová, Petra Lipovová

7:50pm
-
10:15pm
IUCr-3: IUCr assembly
Location: Club H
Chair: Sven Lidin
Chair: Luc Van Meervelt
Chair: Alex Ashcroft

IUCr assembly 3

Date: Friday, 20/Aug/2021
10:20am
-
12:45pm
MS-78: Science meets art: X-ray spectrometry and X-ray diffraction in art and archaeology
Location: Club H
Chair: Gilberto Artioli
Chair: Sebastian Bette

 Invited: Katrien Keune (Netherlands), Christoph Berthold (Germany)

 
10:20am - 10:25am

Introduction

Introduction to session

Gilberto Artioli, Sebastian Bette



10:25am - 10:55am

Materials and minerals

Operation Night Watch: macro- and microscale X-ray imaging studies on the Rembrandts’ masterpiece The Night Watch in the Rijksmuseum.

Katrien Keune, Victor Gonzalez, Annelies Loon, Frederique Broers, Nouchka Keyser de, Petria Noble, Frederik VanMeert, Steven DeMeyer, Koen Janssens



10:55am - 11:25am

Methods and instruments

X-ray Microdiffraction of Cultural Heritage: Potentials und Limitations

Christoph Berthold



11:25am - 11:45am

All topics

XRPD as a tool for the study of pigment-binder interactions: from metal formates to long-chain carboxylates

Silvie Švarcová, Eva Kočí, Petr Bezdička, Silvia Garrappa, Jiří Plocek, Ruslan Barranikov, Libor Kobera



11:45am - 12:05pm

Bursary application

Effects of soft tissue on the crystallographic changes to bone mineral upon heating

Hannah Louise Cross, Charlene Elizabeth Greenwood



12:05pm - 12:25pm

All topics

A multidisciplinary study unveils the nature of a Roman ink of the I century AD

Chiaramaria Stani, Lara Gigli, Simone Pollastri, Mirta Sibilia, Alessandro Migliori, Francesco D’Amico, Chiara Schmid, Sabina Licen, Matteo Crosera, Gianpiero Adami, Pierluigi Barbieri, Jasper R. Plaisier, Giuliana Aquilanti, Lisa Vaccari, Stefano Buson, Federica Gonzato



12:25pm - 12:45pm

General interest

A new tool for ancient artefact conservation studies: Electron Diffraction Tomography to study blue corrosion product in Chinese Bronze sample

Partha Pratim Das, Enrico Mugnaioli, Quanyu Wang, Stavros Nicolopoulos, Mauro Gemmi

1:00pm
-
2:30pm
ECA - SIG-2: ECA - SIG-2 Quantum Crystallography
Location: Club H
2:45pm
-
5:10pm
MS-85: Science meets art: Crystallography and cultural heritage
Location: Club H
Chair: Alicja Rafalska-Lasocha
Chair: Petr Bezdicka

Invited: Koen Janssens (Belgium), Sebastian Bette (Germany)

 
2:45pm - 2:50pm

Introduction

Introduction to session

Alicja Rafalska-Lasocha, Petr Bezdička



2:50pm - 3:20pm

General interest

Fingerprinting Natural Ultramarine in 15th-17th century Netherlandish paintings

Koen Henri JANSSENS, Steven De Meyer, Stijn Legrand, Frederik Vanmeert, Veronique Buecken, Annelies van Loon, Katrien Keune



3:20pm - 3:50pm

All topics

The variety of calcium bearing efflorescence phases - An explanation by crystal chemistry

Sebastian Bette, Gerhard Eggert, Robert E. Dinnebier



3:50pm - 4:10pm

General interest

Why is heptagonal symmetry so rare in art and architecture?

Arie van der Lee



4:10pm - 4:30pm

All topics

Crystallography vs. human masterpiece: Li20Mg6Cu13Al42, Mg9Ni6Ga14 and Mg3Ni2Ga structures vs. ivory puzzle balls

Grygoriy Dmytriv, Nazar Pavlyuk, Volodymyr Pavlyuk, Helmut Ehrenberg



4:30pm - 4:50pm

General interest

Information theory based symmetry classifications of more or less 2D periodic patterns in Islamic building ornaments and Hans Hinterreiter’s graphic art

Peter Moeck



4:50pm - 5:10pm

All topics

Laboratory X-ray powder diffraction as a useful tool for identification of pigments and degradation products in portrait miniatures painted on ivory

Eva Kočí, Petr Bezdička, Silvia Garrappa, David Hradil, Janka Hradilová, Michal Pech

Date: Saturday, 21/Aug/2021
10:20am
-
12:45pm
MS-96: Crystallography schools to promote interdisciplinarity in science
Location: Club H
Chair: Alice Brink
Chair: Serena Chiara Tarantino

Invited: Diego German Lamas (Argentina)Marielle Yasmine  Agbahoungbata (Benin)

 
10:20am - 10:25am

Introduction

Introduction to session

Alice Brink, Serena Chiara Tarantino



10:25am - 10:55am

General interest

Crystallography schools and other educational activities in Latin America during the COVID-19 pandemic

Diego Germán Lamas



10:55am - 11:25am

General interest

X-TechLab training sessions in Benin: towards borderless science education

Marielle Yasmine AGBAHOUNGBATA, Sourou Albert Sidoine BONOU, Thierry d'ALMEIDA, Michele ZEMA, Sekazi MTINGWA, Claude BORNA



11:25am - 11:45am

General interest

Crystallographic education in real and reciprocal spacechromechrome

Dubravka Sisak Jung



11:45am - 12:05pm

General interest

Teaching crystallographic symmetry in Latin America. A 10-year review and perspectives.

Leopoldo Suescun



12:05pm - 12:25pm

General interest

High impact crystallography skills development through local undergraduate curriculum and regional workshops and schools

Louise Nicole Dawe



12:25pm - 12:45pm

General interest

Crystallography for all – Using the CSD to help promote interdisciplinarity in science

Suzanna Ward, Ilaria Gimondi


 
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