ID: 364
/ SEC - Posters: 1
School on Electron Crystallography
Oral/poster
Keywords: 3D electron diffraction; diffuse scattering; lithium-ion batteries; stacking faults
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
ID: 639
/ SEC - Posters: 2
School on Electron Crystallography
Oral/poster
Keywords: quantum crystallography, electron diffraction, Cryo-EM, electrostatic potential, MATTS
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
ID: 644
/ SEC - Posters: 3
School on Electron Crystallography
Poster
Keywords: Spinel Ferrite Core-Shell Nanoparticles MFH
Spinel ferrite nanoparticles in core shell architecture for heat release
Marco Sanna Angotzi
University of Cagliari, Cagliari, Italy
ID: 671
/ SEC - Posters: 4
School on Electron Crystallography
Oral/poster
Keywords: electron diffraction, IAM, TAAM, MoPro, quantum crystallography
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
ID: 988
/ SEC - Posters: 5
School on Electron Crystallography
Oral/poster
Keywords: Electron Diffraction Tomography, Precession Electron Diffraction, zeolites
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
ID: 1399
/ SEC - Posters: 6
School on Electron Crystallography
Poster
Keywords: TEM, in situ, 3DED, LSMO, Ruddlesden-Popper manganites
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
ID: 1586
/ SEC - Posters: 7
School on Electron Crystallography
Oral/poster
Keywords: three-dimensional electron diffraction; 3DED; scipion-ed; software; data processing
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
ID: 1628
/ SEC - Posters: 8
School on Electron Crystallography
Poster
Keywords: scattering factors, TAAM, B-factors
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
ID: 1650
/ SEC - Posters: 9
Bursary application for School on Electron Crystallography
Keywords: Three-dimensional electron diffraction, guest molecules, open-framework materials
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
Bibliography
Paper I
High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework for Electrocatalysis
Meng Ge, Yanzhi Wang, Francesco Carraro, Weibin Liang, Morteza Roostaeinia, Samira Siahrostami, Davide M. Proserpio, Christian Doonan, Paolo Falcaro, Haoquan Zheng, Xiaodong Zou and Zhehao Huang. Angew. Chem. Int. Ed., 2021, 60, 2–10. 10.1002/anie.202016882
Scientific contributions: I discovered a new ZIF phase from an existing sample and determined the structure using the cRED data. I acquired SEM images and wrote the major part of the manuscript.
Paper II
Advantages of Three-Dimensional Electron Diffraction on Structural Analysis of Metal-Organic Frameworks
Meng Ge, Xiaodong Zou and Zhehao Huang. Crystals, 2021, 11, 263. DOI: 10.3390/cryst11030263
Scientific contributions: I described the recent development of 3DED techniques with a focus on improving data qualities. I presented examples of both high-resolution and low-resolution 3DED data. I wrote the manuscript.
Paper III
On the Completeness of Three-Dimensional Electron Diffraction Data for Structural Analysis of Metal-Organic Frameworks
Meng Ge, Taimin Yang, Yanzhi Wang, Francesco Carraro, Weibin Liang, Christian Doonan, Paolo Falcaro, Haoquan Zheng, Xiaodong Zou and Zhehao Huang. Faraday Discuss., 2021, DOI: 10.1039/D1FD00020A
Scientific contributions: I collected, processed and analysed the cRED data. I wrote the manuscript.
Paper IV
Can 3D Electron Diffraction Provide Accurate Atomic Structures of Metal-Organic Frameworks?
Zhehao Huang, Meng Ge, Francesco Carraro, Christian Doonan, Paolo Falcaro and Xiaodong Zou. Faraday Discuss., 2021, 225, 118–132. DOI: 10.1039/D0FD00015A
Scientific contributions: I determined the structure using the cRED data and compared it with the structure determined by SCXRD. I prepared the figures and tables.
Paper V
Phase Dependent Encapsulation and Release Profile of ZIF-Based Biocomposite
Francesco Carraro, Miriam de J. Velásquez-Hernández , Efwita Astria, Weibin Liang, Liam Twight, Chiara Parise, Meng Ge, Zhehao Huang, Raffaele Riccò, Xiaodong Zou, Laura Villanova, C. Oliver Kappe, Christian Doonan and Paolo Falcaro. Chem. Sci., 2020, 11, 3397–3404. DOI:10.1039/C9SC05433B
Scientific contributions: I determined the ZIF structure using cRED data. I wrote the structure determination part in the manuscript.
Paper VI
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
In manuscript.
Scientific contributions: I collected, processed, and analyzed the cRED data. I determined the structures using the cRED data. I wrote the manuscript.
ID: 1592
/ SEC - Posters: 10
Bursary application for School on Electron Crystallography
Keywords: IUCR;Abstracts;3DED;scipion-ed
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
Bibliography
L. C. Pacoste, A. N. Jijana, U. Feleni, E. Iwuoha (2020) ChemistrySelect, 5, 4994.
ID: 1723
/ SEC - Posters: 11
School on Electron Crystallography
Poster
Keywords: Micro ED, TLR signaling, SCAF
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
ID: 1678
/ SEC - Posters: 12
School on Electron Crystallography
Invited lecture to session
Keywords: Electron diffraction, dynamical diffraction, 3DED, D-LACBED
Prospects for improved quantitative electron diffraction.
Richard Beanland
University of Warwick, Coventry, United Kingdom
ID: 1863
/ SEC - Posters: 13
Bursary application for School on Electron Crystallography
Keywords: Electrostatic interaction energy, UBDB databank, protein-RNA complexes
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
Bibliography
-U.A. Budniak, P.M. Dominiak, (2018) Molecular tapes in the structure of isoguaninium chloride, Acta Cryst. C74, 108-112
-Two manuscripts, in which I am the first author, are going to be submitted soon.
-abstracts of posters:
-U. A. Budniak and P. M. Dominiak (2019) The role of electrostatic interactions in IFIT proteins complexed with RNA with different 5’ end predicted by UBDB+EPMM method, Acta Cryst. A75, e363, (32nd ECM Vienna)
-Urszula Budniak, Paulina Dominiak (2018) The influence of nucleotide sequence of 5' RNA end on the electrostatic interaction energy of IFIT5 protein with RNA, Acta Cryst. A74, e202, (31st ECM Oviedo)
-U. A. Budniak and P. M. Dominiak, (2017) UBDB databank for protein–RNA interactions through magnesium ions, Acta Cryst. A73, C449, (24th IUCR Congress)
-U. A. Budniak and P. M. Dominiak (2015) Characterization of electrostatic interactions in active sites of caspases, Acta Cryst. A71, s221-s222, (29th ECM Rovinj)
-U. Budniak, K. Jarzembska and P. Dominiak (2014) Charge density studies of nucleobase analogues - the case of DAP and isocytosine, Acta Cryst. A70, C968, (23rd IUCR Congress)
ID: 1862
/ SEC - Posters: 14
Bursary application for School on Electron Crystallography
Keywords: 3D electron diffraction, crystallization, polymorphism, nucleation
Polymorphism within molecular systems revelaed by 3D electron diffraction.
Edward Thomas Broadhurst
The University of Edinburgh, Edinburgh, United Kingdom
Bibliography
Broadhurst, E. T., Xu, H., Clabbers, M. T., Lightowler, M., Nudelman, F., Zou, X., & Parsons, S. “Polymorph evolution during crystal growth studied by 3D electron diffraction” (2020), IUCrJ, 7(1), 5-9
ID: 1647
/ SEC - Posters: 15
Bursary application for School on Electron Crystallography
Keywords: 3DED, Structure solution, disorder, Zeolite
Unraveling unforeseen disorders in silicates with 3D electron diffraction
Jungyoun Cho, Xiaodong Zou, Tom Willhammar
Stockholm University, Stockholm, Sweden
Bibliography
Cho, J.; Yun, Y.; Xu, H.; Sun, J.; Burton, A.; Strohmaier, K. G.; Terefenko, G.; Vroman, H.; Afeworki, M.; Cao, G.; Wang, H.; Zou, X.; Willhammar, T. Chem. Mater. 33(11), 4146-4153.
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