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).

 
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Session Overview
Location: 223-4
60 2nd floor
Date: Sunday, 15/Aug/2021
10:20am
-
12:45pm
MS-3: Crystallographic approaches for designing new framework materials (including post-synthetic modification)
Location: 223-4
Chair: Yue-Biao Zhang
Chair: Sergei Alexandrovich Sapchenko
 
10:20am - 10:25am

Introduction to session

Yue-Biao Zhang, Sergei Alexandrovich Sapchenko



10:25am - 10:55am

From positive to colossal negative thermal expansion in a novel family of bimetallic imidazolates

Sanja Burazer, Lukáš Horák, Yaroslav Filinchuk, Milan Dopita, Radovan Černý, Jasminka Popović



10:55am - 11:25am

Solvent-dependent phases and phase transformations of a family of 2D halogen-bonded networks

Thomas Michael Roseveare, Conor Wilde, Vivien Csonka, Lee Brammer



11:25am - 11:45am

Structural features of the formation of Hydrogen bonded Organic Frameworks

Petra Bombicz, Laura Bereczki, Nóra V. May, Roberta Palkó, Tamás Holczbauer



11:45am - 12:05pm

Preferences of Chirality and Polarity in Triglycine sulfate Crystals

Yukana Terasawa, Toshio Kikuta, Masaaki Ichiki, Sota Sato, Kazuhiko Ishikawa, Toru Asahi



12:05pm - 12:25pm

Solid-state isolation of reactive complexes in a metal-organic framework matrix

Ricardo PERALTA, Michael HUXLEY, Jorge ALBALAD, Christian DOONAN, Christopher SUMBY



12:25pm - 12:45pm

Improvement of precision and sensitivity in refinement of crystal structure factors using zone-axis and Bragg-excited CBED patterns

Bikas Aryal, Daisuke Morikawa, Kenji Tsuda, Masami Terauchi

2:45pm
-
3:45pm
MS-5b: Crystal structure prediction
Location: 223-4
Chair: Qiang Zhu
Chair: Rajeev Ahuja
 
2:45pm - 3:05pm

Le mieux est l'enemi du bon; homology modelling with Phyre2 in a deep learning world

Harold R. Powell, Michael J.E. Sternberg, Lawrence A. Kelley



3:05pm - 3:25pm

Prediction of the atomic structure of two-dimensional materials on substrates

Arslan B. Mazitov, Artem R. Oganov



3:25pm - 3:45pm

Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics

Matej Badin, Roman Martoňák

3:45pm
-
5:15pm
MS-15: Integrative methodologies for novel thin film structures
Location: 223-4
Chair: David Babonneau
Chair: Baerbel Krause

Invited: Jolien Dendooven (Belgium), Byeongdu Lee (USA)

 
3:45pm - 3:50pm

Introduction to session

David Babonneau, Baerbel Krause



3:50pm - 4:20pm

In situ study of noble metal atomic layer deposition processes using grazing incidence small angle X-ray scattering

Jolien Dendooven, Eduardo Solano, Ji-Yu Feng, Ranjith K. Ramachandran, Matthias M. Minjauw, Michiel Van Daele, Alessandro Coati, Daniel Hermida-Merino, Christophe Detavernier



4:20pm - 4:50pm

Symmetry-breaking in double gyroid block copolymer film

Seungyun Jo, Haedong Park, Taesuk Jun, Kwangjin Kim, Hyunsoo Jung, Sungmin Park, Byeongdu Lee, Seungwoo Lee, Du Yeol Ryu



4:50pm - 5:10pm

Growth studies of thin films with total scattering in real time

Martin Roelsgaard, Ann-Christin Dippel, Bo Brummerstedt Iversen


Date: Monday, 16/Aug/2021
10:20am
-
12:45pm
MS-22: Methods and software developments for magnetic-structure analysis
Location: 223-4
Chair: J. Manuel Perez-Mato

Invited: Juan Rodriguez-Carvajal (Spain), Václav Petříček (Czech Republic)

 
10:20am - 10:25am

Introduction to session

Juan Manuel Perez-Mato



10:25am - 10:55am

Jana2020 - Magnetic option

Václav Petříček, Margarida Henriques, Michal Dušek



10:55am - 11:25am

Developments in FullProf for magnetic structures determination in superspace

Juan Rodriguez-Carvajal



11:25am - 11:45am

MagStREXS: a crystallographic software for magnetic structure determination through resonant X-ray magnetic diffraction data

Pablo J. Bereciartua, Juan Rodríguez-Carvajal, Sonia Francoual



11:45am - 12:05pm

Asphericity of magnetisation density and anisotropy in rare-earth pyrochlores via polarized neutron diffraction and iterative entropy maximization

Iurii Andreevich Kibalin, Arsen Gukasov



12:05pm - 12:25pm

Magnetic x-ray standing waves

Michał Kamiński, Heiko Schulz-Ritter, Martin Tolkiehn



12:25pm - 12:45pm

Global optimization of magnetic structure analysis by semidefinite relaxation method

Ryoko Oishi-Tomiyasu, Keisuke Tomiyasu, Masato Hagihala

2:45pm
-
5:10pm
MS-29: Texture, strain and structure in metals and ceramics
Location: 223-4
Chair: David Rafaja

Ivnited: Efthymios Polatidis (Switzerland), Jana Šmilauerová (Czech Republic)

 
2:45pm - 2:50pm

Introduction to session

David Rafaja



2:50pm - 3:20pm

Tailoring the TRIP effect of austenitic stainless steels with selective laser melting

Efthymios Polatidis, Christos Sofras, Capek Jan, Ariyan Arabi-Hashemi, Christian Leinenbach, Markus Strobl



3:20pm - 3:50pm

Phase transformation pathway in Ti-15Mo studied by in situ synchrotron x-ray diffraction

Pavel Zháňal, Jana Šmilauerová, Petr Harcuba, Lukáš Horák, Václav Holý



3:50pm - 4:10pm

Microsecond time resolved X-ray diffraction for the fast determination of fatigue behavior beyond one billion cycles

Doriana Vinci, Vincent Jacquemain, Christophe Cheuleu, Vincent Michel, Olivier Castelnau, Veronique Favier, Nicolas Ranc



4:10pm - 4:30pm

Mechanisms of elastic-plastic deformation in magnesium alloy studied using neutron diffraction and crystallite group method

Przemysław Kot, Andrzej Baczmański, Marcin Wroński, Sebastian Wroński, Christian Scheffzük, Gizo Bokuchava, Vadim Sikolenko



4:30pm - 4:50pm

Texture and eco-piezoceramics

Luis E. Fuentes-Cobas, Juan R. Narváez-Monroy, Alejandro Campos-Rodríguez, María E. Montero-Cabrera, Rodrigo Domínguez-García, Edgar E. Villalobos-Portillo, Luis Fuentes-Montero, Benjamín Batista-Fierro, Marcela S. Luévano-Jáquez, Lorena Pardo



4:50pm - 5:10pm

Superhardness in boron carbide through nanostructuration

Fernando Igoa, Simon Delacroix, Yang Song, Yann Le Godec, Cristina Coelho-Diogo, Christel Gervais, Gwenaëlle Rousse, David Portehault


Date: Tuesday, 17/Aug/2021
10:20am
-
12:45pm
MS-40: New applications of coherent scattering
Location: 223-4
Chair: Ian Robinson
Chair: Christian Gutt

Invited: Johanned Ihli (Switzerland), Foivos Perakis (Sweden)

 
10:20am - 10:25am

Introduction to session

Ian Robinson, Christian Gutt



10:25am - 10:55am

Molecular movies with X-ray photon correlation spectroscopy

Fivos Perakis



10:55am - 11:25am

Visualizing the effect additives have on the nanostructure of individual bio-inspired calcite crystal

Johannes Ihli, Yi-Yeoun Kim, Mark Levenstein, Yin Ning, Klaus Wakonig, Mirko Holler, Steven Armes, Ross Harder, Ian Robinson, Fiona Meldrum



11:25am - 11:45am

Cateretê: The Coherent X-ray Scattering Beamline at the 4th generation synchrotron facility SIRIUS

Florian Meneau, Aline R Passos, Paulo RAF Garcia, Paloma Vinaches, Lais B Manoel, Tiago A Kalile, João P Zerba, Gustavo LMP Rodrigues, Eduardo Miqueles, Giovanni Baraldi, Jean Polli, Bernd C Meyer, Sergio AL Luiz, Carla Polo



11:45am - 12:05pm

Burning cups and donuts: what coherent X-rays can reveal about topological defects

Dmitry Karpov, Justin Llandro, Edwin Fohtung



12:05pm - 12:25pm

Coherent diffraction imaging at space-group forbidden reflections

Guillaume Beutier, Joel Eymery, Maxime Dupraz, Marie-Ingrid Richard, Alexis Wartelle, Marc Verdier, Marc de Boissieu, Steven P. Collins, Ewen Bellec, Vincent Favre-Nicolin, Steven Leake



12:25pm - 12:45pm

Machine Leaning approach to the phase problem in Bragg Coherent Diffraction Imaging

Ian Robinson


Date: Wednesday, 18/Aug/2021
10:20am
-
12:45pm
MS-47a: Nanocrystalline materials I
Location: 223-4
Chair: Cinzia Giannini
Chair: Jinong Zhu

Invited: Junliang Sun (China), Ulf Olsson (Sweden)

 
10:20am - 10:25am

Introduction to session

Cinzia Giannini, Jinong Zhu



10:25am - 10:55am

The colloidal structure of a regenerated cellulose fiber

Ulf Olsson, Marta Gubitosi, Shirin Asaadi, Herbert Sixta, Luigi Gentile, Cinzia Giannini



10:55am - 11:25am

Structure determination of nanocrystals

Junliang Sun



11:25am - 11:45am

Thermal disorder and mechanical anisotropy in nanocrystals

Alberto Leonardi, Matteo Leoni, Michael Engel



11:45am - 12:05pm

Interplay between size, morphology, microstructure defects and optoelectronic properties of CdSe nanocrystals

Stefan Neumann, Martin Rudolph, Christina Menter, Ahmed Salaheldin Mahmoud, Doris Segets, David Rafaja



12:05pm - 12:25pm

Spinel ferrite nanoparticles in core shell architecture for heat release

Marco Sanna Angotzi, Valentina Mameli, Claudio Cara, Anna Musinu, Claudio Sangregorio, Jana Vejpravova, Carla Cannas



12:25pm - 12:45pm

Monodisperse Cesium lead bromide perovskite nanocrystals (NCs) CsPbBr3 with bright and stable green photoluminescence for application light emitters devices.

Nabila Jarmouni, Francesco Pineider, Marco Tomaiuolo, Said Benmokhtar

2:45pm
-
5:10pm
MS-55(47b): Nanocrystalline materials II
Location: 223-4
Chair: Cinzia Giannini
Chair: Jinong Zhu
 
2:45pm - 2:50pm

Introduction to session

Cinzia Giannini, Jinong Zhu



2:50pm - 3:20pm

Picometer-level core-shell structure in Pd nanocrystals revealed by total scattering

Kenichi Kato, Kazuya Shigeta, Ryota Sato, Miho Yamauchi, Toshiharu Teranishi



3:20pm - 3:40pm

The journey from disorder to order: transformation of ferrite magnets investigated in situ by combined Bragg & total scattering analysis

Priyank Shyam, Harikrishnan Vijayan, Mogens Christensen



3:40pm - 4:00pm

Millisecond structural dynamics during the piezoelectric cycle of silk fibroin by synchrotron X-ray scattering & comparison with DFT calculation

Christopher Garvey, Stephen Mudie, Denis Music, Pär Olsson, Vitor Sencadas



4:00pm - 4:20pm

A high-throughput method for combinatorial screening of metal nanoparticles using x-ray pair distribution function analysis

Songsheng Tao, Samira Shiri, Dan Kurtz, Nate James Cira, Bryan Hunter, Simon J. L. Billinge



4:20pm - 4:40pm

Controlling crystallization pathways and kinetics in multiferroic Bi2Fe4O9

Andrea Kirsch, Niels Lefeld, Mathias Gogolin, Soham Banerjee, Kirsten M. Ø. Jensen



4:40pm - 5:10pm

Atomic pair distribution function analysis of goethite and/or hydroxyapatite functionalized cyclodextrin nanosponges

Songsheng Tao, Che Randy Nangah, Ketcha Joseph Mbadcam, Josepha Foba Tendo, Simon J. L. Billinge


Date: Thursday, 19/Aug/2021
10:20am
-
12:45pm
MS-63: Catalysis: functionalized materials studied by XRD and XAFS
Location: 223-4
Chair: Valérie Briois
Chair: Andreas Roodt

Invited: Elisa Borfecchia (Italy), Ola F Wendt  (Sweden)

 
10:20am - 10:25am

Introduction to session

Valerie Briois, Andreas Roodt



10:25am - 10:55am

Heterogenization of molecular catalysts: C–H activation and dehydrogenation

Ola F. Wendt



10:55am - 11:25am

Understanding local structure and redox chemistry of metal ions in nanoporous catalysts by X-ray absorption spectroscopy

Elisa Borfecchia



11:25am - 11:45am

XAS and XRD analysis of active Pt and Pd sites in metal-organic framework UiO-67

Alina Skorynina, Aram Bugaev, Kirill Lomachenko, Alexander Guda, Andrea Lazzarini, Unni Olsbye, Karl Petter Lillerud, Alexander Soldatov



11:45am - 12:05pm

Structural dynamics of nanoalloy catalysts for Fuel Cells by in situ total x-ray scattering

Valeri Petkov



12:05pm - 12:25pm

The Hopeful Journey Towards Successful Tailoring Of Water (In)Soluble Cobalt Analogues As Potential Water Splitting Catalysts.

Orbett Alexander, Roger Alberto, Andreas Roodt



12:25pm - 12:45pm

Structural and bandgap modification of KLaTiO4 hydrogen evolution catalyst

Junwei Ben Li, Brendan J. Kennedy, Christopher D. Ling, Thomas Maschmeyer

1:00pm
-
2:30pm
ECA - SIG-12: ECA - SIG-12 Crystallography of Functional Materials
Location: 223-4
2:45pm
-
5:10pm
MS-72: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle
Location: 223-4
Chair: Martin Dracinsky
Chair: David Bryce

Invited: Sharon Ashbrook (UK), Lyndon Emsley (Switzerland)

 
2:45pm - 2:50pm

Introduction to session

David Bryce, Martin Dračinský



2:50pm - 3:20pm

Investigating disorder in A2B2O7 ceramics for waste encapsulation using NMR crystallography

Sharon E Ashbrook



3:20pm - 3:50pm

Structure determination of amorphous molecular solids by NMR crystallography

Lyndon Emsley



3:50pm - 4:05pm

Anionic (dis)order and fluoride dynamics in complex transition metal oxyfluorides from NMR crystallography

Kent J. Griffith, Kenneth R. Poeppelmeier



4:05pm - 4:20pm

NMR crystallography with microED

Yusuke Nishiyama



4:20pm - 4:35pm

NMR-Assisted Crystallography: Imaging Active Site Chemistry with Protons

Len Mueller



4:35pm - 4:50pm

NMR assisted structure determination of coordination polymers

Brijith Thomas, Boyce S. Chang, Martin Thuo, Aaron Rossini



4:50pm - 5:05pm

A Strategy for Determining the Atomic-Resolution Structure of Micro-/Nanocrystalline Composite Solids

Jiri Brus



5:05pm - 5:20pm

A new NMR crystallographic protocol based on quadrupolar nuclei

Austin A. Peach, Kirill Levin, Carl Fleischer, Sean T. Holmes, Robert Schurko


Date: Friday, 20/Aug/2021
10:20am
-
12:45pm
MS-77(71b): Disordered materials: spectroscopic and scattering techniques II
Location: 223-4
Chair: Simon Billinge
Chair: Angela Trapananti

Invited: Lars G.  M. Pettersson (Sweden), Maxwell Terban (Germany)

 
10:20am - 10:25am

Introduction to session

Simon Billinge, Angela Trapananti



10:25am - 10:55am

SpecSwap-RMC: A Generalized RMC Approach to Structure, Combining Scattering and Spectroscopic Data

Lars G.M. Pettersson



10:55am - 11:25am

Developing more precise structural descriptions of layered covalent organic frameworks using total scattering data

Maxwell W. Terban, Lars Grunenberg, Alexander M. Pütz, Sebastian Bette, Gökcen Savasci, Robert E. Dinnebier, Bettina V. Lotsch



11:25am - 11:45am

Order-disorder transitions in battery electrodes studied by operando X-ray scattering

Dorthe Ravnsbæk, Christian Kolle Christensen, Christian Lund Jakobsen, Martin Karlsen



11:45am - 12:05pm

Insight into the structure of SiO2-supported Ni-Ga nanoparticles for catalytic application via X-ray absorption spectroscopy and total scattering

Nora K. Zimmerli, Paula M. Abdala, Christoph R. Mueller



12:05pm - 12:25pm

Tuneable Local Structure in Thermoelectric Crystals

Nikolaj Roth



12:25pm - 12:45pm

Structure of complex aluminosilicate oxide-glasses: the role of zinc intermediate element.

Andrea Bernasconi, Monica Dapiaggi, Daniel T Bowron, Giovanni Agostini, Alessandro Pavese

2:45pm
-
5:10pm
MS-82: Handling of big data in crystallography
Location: 223-4
Chair: Wladek Minor
Chair: Brinda Vallat
 
2:45pm - 2:50pm

Introduction to session

Wladek Minor, Brinda Vallat



2:50pm - 3:20pm

IRRMC (https:// proteindiffraction.org): Impact on quality of structures in PDB

Marek Grabowski, Marcin Cymborowski, David Cooper, Wladek Minor



3:20pm - 3:50pm

A Gold Standard for the archiving of macromolecular diffraction data

Herbert J. Bernstein, Andreas Förster, Aaron S. Brewster, Graeme Winter



3:50pm - 4:15pm

Data evaluation on the fly: Auto-Rickshaw at the MX beamlines of the Australian Synchrotron

Santosh Panjikar



4:15pm - 4:40pm

Rapid response to biomedical challenges and threats

Wladek Minor, Mariusz Jaskolski, Alexander Wlodawer, Zbigniew Dauter, Joanna Macnar, Dariusz Brzezinski, David Cooper, Marcin Kowiel, Miroslaw Gilski, Ivan Shabalin, Marek Grabowski, Bernhard Rupp



4:40pm - 5:05pm

Development of an on-the-fly data processing with information-lossless compression for CITIUS detectors at SPring-8

Toshiyuki Nishiyama Hiraki, Toshinori Abe, Mitsuhiro Yamaga, Takashi Sugimoto, Kyosuke Ozaki, Yoshiaki Honjo, Yasumasa Joti, Takaki Hatsui


Date: Saturday, 21/Aug/2021
10:20am
-
12:45pm
MS-95: Advanced methods for analysis of XAFS and crystallographic data
Location: 223-4
Chair: Marco Giorgetti
Chair: Paula Macarena Abdala

Invited: Paola D'angelo (Italy) Rocco Caliandro (Italy)

 
10:20am - 10:25am

Introduction to session

Marco Giorgetti, Paula Macarena Abdala



10:25am - 10:55am

Multivariate analysis of X-ray diffraction and XAFS data

Rocco Caliandro, Annamaria Mazzone, Benny Danilo Belviso, Pietro Guccione, Marco Milanesio, Luca Palin, Mattia Lopresti



10:55am - 11:25am

Advanced methods for the study of chemical systems by X-ray Absorption Spectroscopy

Paola D'Angelo



11:25am - 11:45am

Analysis of XANES spectra for tektites using machine learning algorithms

Alexander Guda, Sergey Guda, Andrea Martini, Antonina Kravtsova, Liubov Guda, Alexander Algasov, Alexander Soldatov



11:45am - 12:05pm

Treatment of disorder effects in X-ray absorption spectra by reverse Monte-Carlo simulations: CuMoO4 case

Inga Pudza, Alexei Kuzmin



12:05pm - 12:25pm

Novel advanced methods in XAS – XERT and Hybrid Techniques

Christopher Thomas Chantler



Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts

Oleg Usoltsev, Aram Bugaev, Alina Skorynina, Sergey Guda, Alexander Guda, Alexander Soldatov

2:45pm
-
5:10pm
MS-103: XAS and crystallography allied for geomaterials and environmental problems
Location: 223-4
Chair: J. Fred Mosselmans
Chair: Annalisa Martucci

Invited: Giuseppe Cruciani (Italy), Georgia Cametti (Switzerland)

 
2:45pm - 2:50pm

Introduction to session

J. Fred Mosselmans, Annalisa Martucci



2:50pm - 3:20pm

Immobilization and removal of hazardous elements by geomaterials: the harder and the softer solutions

Giuseppe Cruciani



3:20pm - 3:50pm

Combining X-ray diffraction, X-ray absorption spectroscopy, and molecular dynamics simulations to probe metals in zeolites: the case of intergrown Cd2+-LEV/ERI

Georgia Cametti, Andreas C. Scheinost, Sergey V. Churakov



3:50pm - 4:10pm

Adsorption and degradation mechanisms of perfluoroalkyl substances (PFAS) on Ag-exchanged FAU-type zeolite studied by in situ synchrotron X-ray diffraction and thermal analysis/isotope ratio mass spectrometry.

Maura Mancinelli, Lara Gigli, Matteo Ardit, Jasper Rikkert Plaisier, Gianluca Bianchini, Gian Marco Salani, Annalisa Martucci



4:10pm - 4:30pm

Revealing the lifelong bio-persistent crystal structure of an asbestos fibre

Carlotta Giacobbe, Dario Di Giuseppe, Alessandro Zoboli, Paola Bonasoni, Anna Moliterni, Jonathan Wright, Alessandro Gualtieri



4:30pm - 4:50pm

Mechanisms of structural reordering during thermal transformation of aluminogermanate imogolite nanotubes

Geoffrey Monet, Stéphan Rouzière, Delphine Vantelon, Pascale Launois, Erwan Paineau



4:50pm - 5:10pm

Evolution of the wall-crystal interface as witness of the heterogeneous nucleation and growth of Naica’s giant crystals

Maria Elena Montero-Cabrera, Bernardo Pérez-Cázares, María Elena Fuentes-Montero, Luis Edmundo Fuentes-Cobas, Isaí Castillo-Sandoval, Iván Jalil Carreño-Márquez, Hilda Esperanza Esparza-Ponce, Diane Eichert, René Loredo-Portales, Lorena Pardo