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: 6th Dec 2022, 01:24:40am CET

 
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Session Overview
Location: virtual
Date: Wednesday, 11/Aug/2021
9:00am - 6:30pmSchool - Electron: Electron Crystallography School
Location: virtual
Session Chair: Xiaodong Zou
Session Chair: Louisa Meshi
Session Chair: Lukáš Palatinus

Website - virtual

 

The development of 3D ED on studying structure and charge state of protein microcystals

Koji Yonekura

RIKEN / Tohoku University, Sayo, Japan



Unit cell and space group determination from ED and CBED

Louisa Meshi

Ben Gurion University of the Negev, Beer Sheva, Israel

 
9:00am - 6:30pmWorkshop - Data: When should small molecule crystallographers publish raw diffraction data?
Location: virtual
Session Chair: Amy Sarjeant
Session Chair: Simon John Coles

Website - virtual

Date: Thursday, 12/Aug/2021
9:00am - 4:00pmWorkshop CCDC/FIZ: CSD and ICSD workshop
Location: virtual
Session Chair: Suzanna Ward
Session Chair: Annett Steudel
9:00am - 6:30pmSchool - Electron 2: Electron Crystallography School
Location: virtual
Session Chair: Xiaodong Zou
Session Chair: Louisa Meshi
Session Chair: Lukáš Palatinus
 

ED Data Processing theory

David Geoffrey Waterman

STFC, Didcot, United Kingdom



Different methods for phasing diffraction data – macromolecules

Isabel Usón1, Claudia Millán3, Rafael J. Borges3, Logan S. Richards4, Maria D. Flores4, Michael R. Sawaya5, José A. Rodriguez4, George M. Sheldrick2

1ICREA at IBMB-CSIC, Barcelona, Spain; 2University Göttingen, Germany; 3IBMB-CSIC; 4Department of Chemistry and Biochemistry; UCLA-DOE Institute for Genomics and Proteomics;(UCLA); Los Angeles, CA 90095, USA.; 5UCLA-DOE Institute for Genomics and Proteomics, Los Angeles, CA 90095, USA.

 
9:00am - 6:30pmSEC - Posters: Electron Crystallography School - Poster
Location: virtual
Session Chair: Xiaodong Zou
Session Chair: Louisa Meshi
Session Chair: Lukáš Palatinus
 

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

Romy Poppe1, Daphne Vandemeulebroucke1, Reinhard B. Neder2, Joke Hadermann1

1University of Antwerp, Department of Physics, Electron Microscopy for Materials Science (EMAT), Groenenborgerlaan 171, B-2020 Antwerp, Belgium; 2Friedrich-Alexander-Universität Erlangen-Nürnberg, Department of Physics, Institute of Condensed Matter Physics, Schloßplatz 4, 91054 Erlangen, Germany



Theoretical electrostatic potential maps of macromolecules calculated with multipolar electron scattering factors

Marta Kulik, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Warsaw, Poland



Spinel ferrite nanoparticles in core shell architecture for heat release

Marco Sanna Angotzi

University of Cagliari, Cagliari, Italy



Refinements on electron diffraction data of β-glycine in MoPro: A quest for improved structure model

Kunal Kumar Jha1, Barbara Gruza1, Michał Leszek Chodkiewicz1, Christian Jelsch2, Paulina Maria Dominiak1

1University of Warsaw, Warsaw, Poland; 2Université; de Lorraine, CNRS, CRM2, Nancy, France



Crystal structure of Zeolite A solved by Precession Electron Diffraction Tomography

Juan Ignacio Tirado Castaño1, Jose Luis Jorda1, Partha Pratim Das2

1ITQ-UPV, Valencia, Spain; 2NanoMEGAS SPRL, Rue Émile Claus 49 bte 9, 1050, Brussels, Belgium



Investigating structure transformations of LaxSr2-xMnO4-δ using in situ 3D electron diffraction in a gas environment

Daphne Vandemeulebroucke, Maria Batuk, Joke Hadermann

1EMAT, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium



Scipion-ed: a workflow-based and self-documenting program for 3DED data processing

Viktor E. G. Bengtsson1, José Miguel de la Rosa-Trevin2, Laura Pacoste1, Gerhard Hofer1, Hongyi Xu1, Xiaodong Zou1

1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm; 2Department of Biochemistry and Biophysics, Science for Life Laboratory, Stockholm University, Stockholm



Model dependence (IAM vs. TAAM) of B-factors - cases of X-ray and electron diffraction

Barbara Gruza1, Christian Jelsch2, Paulina Dominiak1

1University of Warsaw, Warszawa, Poland; 2CNRS: Vandoeuvre les Nancy, France



On the Quality of Three-Dimensional Electron Diffraction Data for Direct Location of Guest Molecules in Open-Framework Materials

Meng Ge, Zhehao Huang, Hongyi Xu, Xiaodong Zou

Department of Materials and Environmental Chemistry, Stockholm University, 10691 Stockholm, Sweden



Utilizing Scipion-ED for 3DED data processing

Laura C. Pacoste1, Viktor E.G. Bengtsson1, José Miguel de la Rosa-Trevín2, Gerhard Hofer1, Hongyi Xu1, Xiaodong Zou1

1Stockholm Univeristy, Stockholm, Sweden; 2Department of Biochemistry and Biophysics, Science for Life Laboratory, Stockholm University



Structural basis of higher-order assembly formation in Toll-like receptor 1,2 and 6 signaling pathway

YAN LI

The University of Queensland, St Lucia, Australia



Prospects for improved quantitative electron diffraction.

Richard Beanland

University of Warwick, Coventry, United Kingdom



Analysis of electrostatic interaction energies in complexes of IFIT5 proteins with RNA via UBDB+EPMM method

Urszula Anna Budniak, Paulina Maria Dominiak

Department of Chemistry, University of Warsaw, Warsaw, Poland



Polymorphism within molecular systems revelaed by 3D electron diffraction.

Edward Thomas Broadhurst

The University of Edinburgh, Edinburgh, United Kingdom



Unraveling unforeseen disorders in silicates with 3D electron diffraction

Jungyoun Cho, Xiaodong Zou, Tom Willhammar

Stockholm University, Stockholm, Sweden

 
9:00am - 6:30pmWorkshop - Data2: When should small molecule crystallographers publish raw diffraction data?
Location: virtual
Session Chair: Amy Sarjeant
Session Chair: Simon John Coles
Date: Friday, 13/Aug/2021
8:30am - 4:30pmWorkshop - Olex: Olex2 workshop
Location: virtual
Session Chair: Horst Puschmann
9:00am - 5:00pmSchool - Electron 3: Electron Crystallography School
Location: virtual
Session Chair: Xiaodong Zou
Session Chair: Louisa Meshi
Session Chair: Lukáš Palatinus
9:00am - 5:00pmWorkshop - ICDD: ICDD workshop
Location: virtual
Session Chair: Thomas Nelson Blanton
Session Chair: Jose Miguel Delgado

Virtual workshop 

Date: Saturday, 14/Aug/2021
9:00am - 1:00pmWorkshop - APEX: APEX4 Workshop (Bruker)
Location: virtual

Website - virtual

9:00am - 3:00pmWorkshop - MX: MX Raw image data and metadata, formats and validation
Location: virtual
Date: Sunday, 15/Aug/2021
5:10pm - 6:10pmWorkshop - High Score: Easy automation and more accurate analysis with High Score Plus (V4)
Location: virtual

Website - virtual

Date: Thursday, 19/Aug/2021
1:00pm - 2:30pmECA - SIG-3: ECA - SIG-3 Aperiodic Crystals
Location: virtual
2:00pm - 2:45pmECA - GIG-3: ECA - GIG-3 Education in Crystallography
Location: virtual
Date: Friday, 20/Aug/2021
1:00pm - 2:30pmECA - SIG-13: ECA - SIG-13 Molecular Structure and Chemical Properties
Location: virtual
1:00pm - 2:30pmECA - SIG-9: ECA - SIG-9 Crystallographic Computing
Location: virtual
1:45pm - 2:45pmECA - SIG-7: ECA - SIG-7 Molecular Interaction and Recognition
Location: virtual
Date: Wednesday, 25/Aug/2021
2:00pm - 6:00pmWorkshop - Resolution matters: Resolution Matters:- Discover the pathway from a high resolution 2D scan to the best phase analysis (Panalytical)
Location: virtual

Join us on 25th August 2pm with Alejandro Rodríguez Navarro

Register Here: www.malvernpanalytical.com/IUCr2021

 

Date: Wednesday, 01/Sept/2021
2:00pm - 8:00pmSchool - Computing: Crystallographic Computing School
Location: virtual
Session Chair: Martin Lutz
Session Chair: Claudia Millán

The Computing School will cover aspects that are relevant to all fields of crystallographic computing. As the main topic we will focus on the determination and the use of eigenvectors and eigenvalues and their applications in the different fields of crystallography. Applications range from the well known principal component analysis and other statistical and machine learning techniques to modelling using Markov processes, or optimization of functions. Fields such as image processing, information theory, and crystallography make use of these in many of its most fundamental methods. It impacts directly macromolecular crystallography in both phasing and refinement aspects. In small molecule crystallography and materials science research, it allows the understanding of very fundamental physical properties of matter. In this school, our aim is to learn and teach about this general topic from the computing aspect of the fundamentals, but also the computing tools and the data.

2:00pm - 8:00pmSchool - ePDF: School on electron PDF (pair-distribution function)
Location: virtual
Session Chair: Tatiana Gorelik

virtual meeting

Date: Thursday, 02/Sept/2021
2:00pm - 8:00pmSchool - Computing 2: Crystallographic Computing School
Location: virtual
Session Chair: Martin Lutz
Session Chair: Claudia Millán

The Computing School will cover aspects that are relevant to all fields of crystallographic computing. As the main topic we will focus on the determination and the use of eigenvectors and eigenvalues and their applications in the different fields of crystallography. Applications range from the well known principal component analysis and other statistical and machine learning techniques to modelling using Markov processes, or optimization of functions. Fields such as image processing, information theory, and crystallography make use of these in many of its most fundamental methods. It impacts directly macromolecular crystallography in both phasing and refinement aspects. In small molecule crystallography and materials science research, it allows the understanding of very fundamental physical properties of matter. In this school, our aim is to learn and teach about this general topic from the computing aspect of the fundamentals, but also the computing tools and the data.

Date: Friday, 03/Sept/2021
2:00pm - 8:00pmSchool - Computing 3: Crystallographic Computing School
Location: virtual
Session Chair: Martin Lutz
Session Chair: Claudia Millán

The Computing School will cover aspects that are relevant to all fields of crystallographic computing. As the main topic we will focus on the determination and the use of eigenvectors and eigenvalues and their applications in the different fields of crystallography. Applications range from the well known principal component analysis and other statistical and machine learning techniques to modelling using Markov processes, or optimization of functions. Fields such as image processing, information theory, and crystallography make use of these in many of its most fundamental methods. It impacts directly macromolecular crystallography in both phasing and refinement aspects. In small molecule crystallography and materials science research, it allows the understanding of very fundamental physical properties of matter. In this school, our aim is to learn and teach about this general topic from the computing aspect of the fundamentals, but also the computing tools and the data.


 
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