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: 29th Mar 2024, 12:51:31am CET

 
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Session Overview
Date: Thursday, 19/Aug/2021
9:00am
-
9:50am
KN-22: Record High superconductivity in sodalite-like rare-earth hydrides stabilized at high pressures
Location: Terrace 2A
Chair: Arthur Haozhe Liu

Yanming Ma

 

Clathrate Superhydrides Under High Pressure Conditions: A Class of Extraordinarily Hot Conventional Superconductors

Yanming Ma

KN-23: Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging
Location: Terrace 2B
Chair: Juan Manuel Garcia-Ruiz

Virginie Chamard

 

Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging approaches

Virginie Chamard

KN-24: Regulation of gene expression by transcription factors and RNA-binding proteins
Location: Club A
Chair: Pavlína Řezáčová

 Udo Heinemann

 

Regulation of gene expression by transcription factors and RNA-binding proteins

Udo Heinemann

9:50am
-
10:20am
Morning break 5: Posters, coffee/tea
Location: Exhibition and poster area
10:20am
-
12:45pm
MS-57: Neutron scattering - sources, applications
Location: Terrace 2B
Chair: Matthew Paul Blakeley
Chair: Flora Meilleur
Chair: Esko Oksanen

Invited: Gloria Borgstahl (USA), Svetlana Antonyuk (UK)

 
10:20am - 10:25am

Introduction to session

Matthew Paul Blakeley, Flora Meilleur, Esko Oksanen



10:25am - 10:55am

Direct detection of concerted proton and electron transfer in human manganese superoxide dismutase

Gloria Borgstahl, Jahaun Azadmanesh, Will Lutz, Kevin Weiss, Leighton Coates



10:55am - 11:25am

Damage-free structures of green copper nitrite reductase obtained by neutron crystallography and XFEL

Svetlana Antonyuk



11:25am - 11:45am

Modelling and refinement of hydrogens: new developments in CCP4

Lucrezia Catapano, Roberto A. Steiner, Garib N. Murshudov



11:45am - 12:05pm

Finding the Goldilocks zone for chemical crystallography via Laue single-crystal neutron diffraction – what have we learned from KOALA to improve KOALA 2.0?

Alison Jeanine Edwards, Ross Oliver Piltz



12:05pm - 12:25pm

An automatised hydrogen orientation procedure for neutron protein crystallography

Justin Bergmann, Esko Oksanen, Ulf Ryde



12:25pm - 12:50pm

Amplifying hydrogen: neutron diffraction using Dynamic Nuclear Polarization

Dean Myles, Josh Pierce, Mathew Cuneo, Kenneth Herwig, Flora Meilleur, Jinkui Zhao

MS-58: Ultra-high resolution macromolecular crystallography and quantum biocrystallography
Location: Club A
Chair: Christian Jelsch
Chair: Alexander Wlodawer

Invited: Paulina Dominiak (Poland), Maciej Kubicki (Poland)

 
10:20am - 10:25am

Introduction to session

Christian Jelsch, Alexander Wlodawer



10:25am - 10:55am

Experimental studies of the details of electron density distribution in a Z-DNA hexamer: new insights, new problems

Maciej Kubicki, Krzysztof Brzezinski, Benoit Guillot, Mariusz Jaskolski, Zbigniew Dauter



10:55am - 11:25am

Moving quantum crystallography from sub-atomic XRD to near-atomic 3D ED

Paulina Maria Dominiak, Michał Leszek Chodkiewicz, Barbara Gruza, Kunal Kumar Jha, Marta Kulik, Paulina Rybicka, Aleksandra Sypko



11:25am - 11:50am

Principles of the mechanism of interfacial activation of a lipase: open and closed states and lipid – enzyme interactions in the limbus region of Candida antarctica Lipase B

Michele Cianci



11:50am - 12:15pm

Investigating the redox cycle of tryparedoxin at ultra-high resolution

Martin Streit, Hermann Schindelin



12:15pm - 12:40pm

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

Marta Kulik, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

MS-59: Crystal chemistry with emerging technology I
Location: Terrace 2A
Chair: Consiglia Tedesco
Chair: Toru Asahi

Invited: Sota Sato (Japan), Marijana Dakovic (Croatia)

 
10:20am - 10:25am

Introduction to session

Consiglia Tedesco, Toru Asahi



10:25am - 10:55am

Functional crystalline materials based on macrocyclic nanochannels

Sota SATO



10:55am - 11:25am

Variable adaptability of coordination polymers of cadmuim(II) to external mechanical stimuli

Marijana Đaković, Mateja Pisačić



11:25am - 11:45am

In situ photoswitching of spirorhodamines isomers in solid-state

Julieta Alday, Mateo Michel Torino, Lucia Alvarez, Maria Gabriela Lagorio, Cristian Huck Iriart, Sebastian Suarez



11:45am - 12:05pm

The pancake-bonding of semiquinone radicals under variable pressure and temperature conditions.

Nikita Bogdanov, Valentina Milašinović, Boris Zakharov, Elena Boldyreva, Krešimir Molčanov



12:05pm - 12:25pm

Structural chemistry of azulenes

Nick Gerasimchuk, Mikhail Barybin



12:25pm - 12:45pm

Understanding the role of non-covalent interactions in the acridine with different acids of salt molecules

SUGANYA SURESH, SARAVANAN KANDASAMY, KUMARADHAS POOMANI

MS-60: Composite and incommensurate modulated crystals: structural and physical properties
Location: Club B
Chair: Sylvain Ravy
Chair: Sander van Smaalen

Invited: Stephan J. Skinner (UK)Vincent Jacques (France)

 
10:20am - 10:25am

Introduction to session

Sylvain Ravy, Sander van Smaalen



10:25am - 10:55am

Investigating the modulated structures in the La(Nb,W)O4+d family of oxide ion conductors

Stephen John Skinner, Cheng Li, Stevin Pramana



10:55am - 11:25am

Revealing pinning and solitonic transport of sliding charge-density-waves by coherent and nano-XRD

Vincent Jacques



11:25am - 11:45am

Polytelluride Anions in Deficient RETe2–δ Structures – Superstructures and Bonding Analysis

Hagen Poddig, Kati Finzel, Thomas Doert



11:45am - 12:05pm

Hysteretic structural changes within five-layered modulated 10M martensites of Ni-Mn-Ga(-Fe)

Petr Veřtát, Ladislav Straka, Hanuš Seiner, Alexei Sozinov, Milan Klicpera, Oscar Fabelo, Oleg Heczko



12:05pm - 12:25pm

The interplay of framework instability and electron-phonon coupling in a CDW system, the monophosphate tungsten bronze family.

Arianna Minelli, Elen Duverger-Nedellec, Alain Pautrat, Olivier Pérez, Marc De Boissieu, Marek Mihalkovic, Alexei Bosak, Andrew Goodwin



12:25pm - 12:45pm

Ba10Y6Ti4O27 an aperiodic oxide with an unusually low thermal conductivity.

John Bleddyn Claridge

MS-61: Magnetic structures at extreme conditions and in extreme samples
Location: Club D
Chair: Angel M. Arevalo-Lopez
Chair: Andrzej Katrusiak

Invited: Elena Solana-Madruga (UK) Dawid Pinkowicz (Poland)

 
10:20am - 10:25am

Introduction to session

Angel M. Arevalo-Lopez, Andrzej Katrusiak



10:25am - 10:55am

Complex magnetic structures in frustrated A-site manganites

Elena Solana-Madruga



10:55am - 11:25am

High pressure effects in molecular magnetic materials with cyanide bridges

Dawid Pinkowicz



11:25am - 11:45am

Crystal and magnetic structures of the high pressure RMnMnTaO6 (R = Rare earth) double (double) perovskites

Kunlang Ji, Gessica Moyo, J. Paul Attfield



11:45am - 12:05pm

Pb2NiOsO6: antiferromagnetic order breaks inversion symmetry in high pressure perovskite

Emma E. McCabe, Hai L. Feng, Chang-Jong Kang, Pascal Manuel, Fabio Orlandi, Yu Su, Jie Chen, Yoshihiro Tsujimoto, Joke Hadermann, Gabriel Kotliar, Kazunari Yamaura, Martha Greenblatt



12:05pm - 12:25pm

High Pressure Diffraction on Single Crystals with Hot Neutrons at MLZ

Martin Meven, Andrzej Grzechnik, Vladimir Hutanu, Karen Friese, Andreas Eich, Georg Roth



12:25pm - 12:45pm

Magnetic phase diagram of the high-temperature spiral magnet YBaCuFeO5

Jike Lyu, Tian Shang, Mickaël Morin, María Teresa Fernández-Díaz, Marisa Medarde

MS-62: The mineral/life interface - prebiotic chemistry, biomineralization, advanced biomimetic materials
Location: Club C
Chair: Juan Manuel Garcia-Ruiz
Chair: Giuseppe Falini

Invited: Boaz Pokroy (Israel), Abel Moreno (Mexiko)

 
10:20am - 10:25am

Introduction to session

Juan Manuel Garcia-Ruiz, Giuseppe Falini



10:25am - 10:55am

Incoporation of amino acids into inorganic crystalline hosts: from biomineralization to bio-Inspired band gap engineering

Boaz Pokroy



10:55am - 11:25am

The role of intramineral proteins involved into the biomineralization of calcium carbonate in eggshells formation. Implications to the dinosaurs´ extinction

Abel MORENO, Nerith Rocío ELEJALDE-CADENA



11:25am - 11:45am

Crystal texture of mineral self-organized structures from soda lake water and their implication to early Earth and prebiotic chemistry

Melese Getenet, Juan Manuel García-Ruiz



11:45am - 12:05pm

Structure and properties of coralline red alga: from helical configuration to alternating layers

Nuphar Bianco-Stein, Iryna Polishchuk, Boaz Pokroy



12:05pm - 12:25pm

Non-destructive 3D orientational mapping of bone using diffractive X-ray tomography

Fredrik K. Mürer, Sophie Sanchez, Kristin Olstad, Marco Di Michiel, Basab Chattopadhyay, Dag W. Breiby

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

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 to session

Andrew Alexander Stewart, Eva Olsson



10:25am - 10:55am

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

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann



10:55am - 11:25am

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

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

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

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

 
12:45pm
-
2:45pm
Lunch 5: Posters, lunches
Location: Exhibition and poster area
1:00pm
-
2:30pm
ECA - GIG-1: ECA - GIG-1 Young Crystallographers
Location: Club A
ECA - SIG-12: ECA - SIG-12 Crystallography of Functional Materials
Location: 223-4
ECA - SIG-1: ECA - SIG-1 Macromolecular Crystallography
Location: Club D
ECA - SIG-3: ECA - SIG-3 Aperiodic Crystals
Location: virtual
ECA - SIG-5: ECA - SIG-5 Mineral and Inorganic Crystallography
Location: Club B

SIG - 5

ECA - SIG-6: ECA - SIG-6 Instrumentation and Experiment
Location: Club C
Meeting - Quantum: Commission on Quantum Crystallography Open Meeting
Location: Club H
Chair: Paulina Maria Dominiak
   
1:45pm
-
2:45pm
ECA - SIG-4: ECA - SIG-4 Electron Crystallography
Location: 221-2
2:00pm
-
2:45pm
ECA - GIG-3: ECA - GIG-3 Education in Crystallography
Location: virtual
2:45pm
-
5:10pm
MS-65: Graphs, tilings and crystal structures
Location: Club D
Chair: Mark Loyola
Chair: Bernd Souvignier

Invited: Vladislav A. Blatov (Russia), Jean-Guillaume Eon (Brazil)

 
2:45pm - 2:50pm

Introduction to session

Mark Loyola, Bernd Souvignier



2:50pm - 3:20pm

Perceiving zeolite self-assembly within the natural tiling model

Vladislav A. Blatov



3:20pm - 3:50pm

Combinatorial aspects of Löwenstein’s rule

Jean-Guillaume Eon, Montauban Moreira de Oliveira Jr



3:50pm - 4:15pm

Layer Groups associated with 3-way 3-fold isonemal fabrics

Kristan B. Liza, Ma. Louise Antonette N. De Las Penas



4:15pm - 4:40pm

A unique and continuous code of all periodic crystals

Vitaliy Kurlin, Olga Anosova, Daniel Widdowson



4:40pm - 5:05pm

Synthesis of magnetically frustrated oxides with double perovskite structure

Anastasiia Smerechuk, Ryan Morrow, Sabine Wurmehl, Oleg Sidletskiy

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 to session

Stephen K. Burley, Dina Schneidman



2:50pm - 3:20pm

Crystal structure of the first orphan GPCR

Fei Xu



3:20pm - 3:50pm

From integrative structural biology to cell biology

Andrej Sali



3:50pm - 4:10pm

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

Structural studies of Cysteine Synthase Complex obtained from Klebsiella pneumoniae.

Shubham Semwal, Deepansh Mody, Vibha Gupta, Julie Bouckaert



4:30pm - 4:50pm

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

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

MS-67: Crystallization mechanisms of small molecule systems
Location: Terrace 2B
Chair: Duane Choquesillo-Lazarte

Invited: Ian Rosbottom (UK)Aurora Cruz-Cabeza (UK)

 
2:45pm - 2:50pm

Introduction to session

Duane Choquesillo-Lazarte



2:50pm - 3:20pm

CAN MOLECULAR FLEXIBILITY CONTROL CRYSTALLISATION?

Aurora Cruz-Cabeza



3:20pm - 3:50pm

Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physicochemical Properties

Ian Rosbottom



3:50pm - 4:10pm

Bridging the nucleation step – the link of molecular interactions in dilute solutions and the crystal structure

Katharina Edkins



4:10pm - 4:30pm

Controlling polymorphism of pharmaceutical cocrystals via polymer assisted cocrystallization in continuous processes

Anna Magdalena Gołkowska, Marta Maria Kozakiewicz, Karol Przemysław Nartowski



4:30pm - 4:50pm

Crystallization of anionic small molecules with the help of a cation screen

Ekaterina Slyshkina, Jaclyn Parris, Bernhard Spingler



4:50pm - 5:10pm

The Future of Co-crystallisation: A New Workflow Based on AI Predictions, the Crystal16 Platform and Electron Diffraction

Danny Stam, Carmen Guguta, Arianna Lanza, Gustavo Santiso-Quinones, Gunther Steinfeld, Doriana Ungur, Coca Iordache, Mihaela Pop

MS-68: Symmetry aspects of magnetic order and magnetic properties
Location: Club B
Chair: Mois Ilia Aroyo
Chair: Margarida Henriques

Invited:  Laura Chaix (France), Fabio Orlandi (UK)

 
2:45pm - 2:50pm

Introduction to session

Mois Ilia Aroyo, Margarida Henriques



2:50pm - 3:20pm

Ba3NbFe3Si2O14:a model system to study magnetic chirality

LAURA CHAIX, RAFIK BALLOU, VIRGINIE SIMONET



3:20pm - 3:50pm

Peculiar commensurate spin density wave in CeAuSb2 under uniaxial stress

Fabio Orlandi, Richard Waite, Dmitry Sokolov, Raquel A. Ribeiro, Paul C. Canfield, Pascal Manuel, Dimitry D. Khalyavin, Clifford W. Hicks, Stephen M. Hayden



3:50pm - 4:10pm

Absolute sign of the Dzyaloshinskii-Moriya interaction in weak ferromagnets disclosed by polarized neutron diffraction

Henrik Friedrich Thoma, Vladimir Hutanu, Georg Roth, Manuel Angst



4:10pm - 4:30pm

Resonant x-ray scattering of magnetic anisotropy and orbital ordering in Ca2RuO4

Dan Porter



4:30pm - 4:50pm

Low-temperature magnetic state of Ho7Rh3 studied by neutron diffraction and ac magnetic susceptibility

Artem Vaulin, Nikolay Baranov, Alexander Prekul, Takanori Tsutaoka, Andey Gubkin

MS-69a: Complex crystal structures - chemical crystallography
Location: Club A
Chair: Marie Colmont
Chair: Sergey V. Krivovichev
 
2:45pm - 2:50pm

Introduction to session

Marie Colmont, Sergei Krivovichev



2:50pm - 3:15pm

Tellurides with monovalent Ga and In – from chains to networks

Tobias Lindemann, Anna Isaeva, Oliver Oeckler



3:15pm - 3:40pm

Elucidation and quantification of the factors underlying bond-length variation in inorganic solids for the design of non-oxide materials with superior functional properties

Olivier C. Gagné, Frank C. Hawthorne, Robert M. Hazen



3:40pm - 4:05pm

Synthesis and investigation of the 4H and newly discovered 6H perovskite polymorphs of BaRhO3 between 7 – 22 GPa.

Sean Dusan Injac, Yuanhui Xu, Fabio Denis Romero, Yuichi Shimakawa



4:05pm - 4:30pm

Enhancing the Chemical Flexibility of Hybrid Perovskites by Introducing Divalent Ligands

Paul J. Saines, Lydia G. Burley, James Beecham-Lonsdale, Anant Kumar Srivastava, Ines E. Collings



4:30pm - 4:55pm

Temperature dependent structural studies of incommensurately modulated Rb2ZnCl4

Surya Rohith Kotla, Achim Mathias Schaller, Toms Rekis, Sitaram Ramakrishnan, Jin-Ke Bao, Leila Noohinejad, Sander Van Smaalen, Geoffroy de Laitre, Marc de Boissieu

MS-70: Matter at extreme conditions at SR and XFEL: complementarity of spectroscopy and diffraction
Location: Club C
Chair: Angelika Dorothea Rosa
Chair: Ulf Zastrau

Invited: Virginia Monteseguro (Spain, ESRF)Emma McBride (USA, SLAC)

 
2:45pm - 2:50pm

Introduction to session

Angelika Dorothea Rosa, Ulf Zastrau



2:50pm - 3:20pm

Unveiling the structural and electronic interplay in 3d and 4f/5d compounds at high-pressure

Virginia Monteseguro, Juan Ángel Sans, Vera Cuartero, Javier Ruiz-Fuertes, Catalin Popescu, Fernando Rodríguez



3:20pm - 3:50pm

Phase Transition Lowering and Melting in Dynamically-Compressed Silicon and Germanium at the LCLS

Emma Elizabeth McBride



3:50pm - 4:05pm

A new internally heated diamond anvil cell system for time resolved optical and x-ray measurements.

Yimin Mijiti, Marco Perrri, Jean Coquet, Lucie Nataf, Marco Minicucci, Angela Trapananti, Tetsuo Irifune, Francois Baudelet, Andrea Di Cicco



4:05pm - 4:20pm

EMA beamline status and its XRD prospects

Guilherme A. Calligaris, Marcos A. S. Eleotério, José C. Corsaletti Filho, Hugo H. V. L. Campos, Joel A. V. Mendonça, Carlos Doro, Audrey D. Grockowiak, Ulisses F. Kaneko, Ricardo D. dos Reis, Narcizo M. Souza-Neto



4:20pm - 4:35pm

Fast EXAFS measurement in piezo-driven single-crystal monochromatization scheme

Andrey Protsenko, Alexander Blagov, Anton Targonsky, Yan Eliovich, Alexander Rogachev, Sergey Yakunin, Michail Kovalchuk



4:35pm - 4:50pm

Unveiling the Structural Behavior under Pressure of Filled M0.5Co4Sb12 (M = K, Sr, La, Ce, and Yb) Thermoelectric Skutterudites

Joao Elias FIGUEIREDO SOARES RODRIGUES, Javier Gainza, Federico Serrano-Sánchez, Mateus Ferrer, Catalin Popescu, José Alonso



4:50pm - 5:05pm

Towards higher densities of matter: ultra-high pre-compression in shock dynamic experiments

Anand Prashant Dwivedi, Sylvain Petitgirard, Karen Appel, Erik Brambrink, Zuzana Konôpková, Marius Millot, Thomas Preston, Alessandra Ravasio, Cornelius Strohm, Ulf Zastrau, Valerio Cerantola

MS-71a: Disordered materials: spectroscopic and scattering techniques I
Location: Terrace 2A
Chair: Simon Billinge
Chair: Angela Trapananti

Invited: Takeshi Egami (USA), Shinya Hosokawa (Japan)

 
2:45pm - 2:50pm

Introduction to session

Simon Billinge, Angela Trapananti



2:50pm - 3:20pm

What does the structure of liquid mean?

Takeshi Egami



3:20pm - 3:50pm

Hyper-ordered structures and glass-forming abilities of Pd-based metallic glasses

Shinya Hosokawa



3:50pm - 4:10pm

Introducing the Pair-Angle Distribution Function: many-atom statistics of crystals and disordered materials

Andrew V. Martin, Jack Binns, Patrick Adams, Tamar L. Greaves, Connie Darmanin



4:10pm - 4:30pm

Group 13 precursor structures and their effect on oxide nanocrystal formation

Ida Gjerlevsen Nielsen, Sanna Sommer, Bo Brummerstedt Iversen



4:30pm - 4:50pm

Extracting local symmetry of liquid metals from extended x-ray absorption fine structure using deep neural network

Fabio Iesari, Hiroyuki Setoyama, Toshihiro Okajima



4:50pm - 5:10pm

Disorder and dynamics of free and caged molecules in crystals

Guanqun Cai, Franz Demmel, Richard Dixey, Bernet E. Meijer, Shurong Yuan, Helen C. Walker, Anthony E. Phillips

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

 
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

5:10pm
-
6:10pm
Afternoon break 5: Poster session C1, coffee/tea
Location: Exhibition and poster area
Poster - 33 Chemical: Chemical crystallography

 

 

Poster session abstracts

Radomír Kužel



Structure-activity relationship of imidazo[4,-f]1,10-phenanthroline type ligands and their Rhenium(I) complexes-photoluminescence and DNA intercalation

Lucy Ellen Kapp, Marietjie Schutte-Smith, Hendrik Gideon Visser



X-ray crystallography investigation of Iron-nucleotide ternary coordination complexes

Apurba Kumar Pal, Munirathinam Nethaji



Exploring Structural Implications of diphosphinamine ligands in Medicine and Catalysis

Dumisani Kama, Alice Brink, Roger Alberto, Andreas Roodt



Thermos-responsive single-component organic materials: Iso-symmetric phase transition, polymorphism and negative thermal expansion

SANJAY DUTTA, Parthapratim Munshi



Harnessing molecular rotations in plastic crystals: a holistic view for crystal engineering of adaptive soft materials

SUSOBHAN DAS, AMIT MONDAL, C MALLA REDDY



New insights about chemical etching for revelation of spontaneous fission tracks in garnets

Diogo Gabriel Sperandio, Cristiane Heredia Gomes, João Pedro de J. Santana, Almiro Sant'Anna Junior



Experimental Electron Density of Melamine

Emilie Skytte Vosegaard, Maja Krüger Thomsen, Mohammad Aref Hasen Mamakhel, Lennard Krause, Seiya Takahashi, Eiji Nishibori, Bo Brummerstedt Iversen



Resolving P-stereogenic enantiomers at nonambient-conditions

Tamás Holczbauer, Bence Varga, Réka Herbay, György Székely, János Madarász, Béla Mátravölgyi, Elemér Fogassy, György Keglevich, Péter Bagi



HoF(OH)2: A fluoride-containing holmium(III) hydroxide with UCl3-type crystal structure

Felix C. Goerigk, Thomas Schleid



Crystallochemistry of Ni(II) complexes based on halogen derivatives of 8-hydroxyquinoline with different bridging of central atoms

Martin Russin, Erika Samoľová, Miroslava Litecká, Ivan Potočňák



Zinc complexes with nitroderivatives of quinolin-8-ol

Michaela Harmošová, Erika Samoľová, Natália Kuncová, Ivan Potočňák



Radiation decay of (ZnI2)3(tpt)2 crystal sponge

Václav Eigner



Pr1.333[P2Se6]: A link between two non-isotypic relatives

Beate M. Schulz, Pia Lena Lange, Thomas Schleid



Synthesis, characterization and in vitro activities of aniline dithiocarbamate crystals

Ayodele Temidayo Odularu



Crystal structure of lead dinickel iron tris(orthophosphate): PbNi2Fe(PO4)3

Said Ouaatta, Elhassan Benhsina, Jamal Khmiyas, Abderrazzak Assani, Mohamed Saadi, Lahcen El Ammari



Butterfly Effect: Tracing Shape Memory Effect and Elastic Bending in a Conformationally Flexible Organic Salt

Avantika Hasija, S. R. N. Kiran Mangalampalli, Deepak Chopra



Nucleophile assisted carbon dioxide fixation for a cleaner environment

Shaun Redgard, Andreas Roodt



Structure diversity of transition metal coordination compounds based on pyridine derivative co-ligands

Merrill Margaret Wicht



Molecular packing of mesogenic bicyclohexylnitrile compounds

Sakuntala Gupta



Three differently-colored polymorphs of a diketopirolopyrrole derivative having butyl groups

Tenma Muroya, Naoya Okada, Akehiro Toda, Kengo Imai, Toshinari Sekine, Shinya Matsumoto



Metastable disordered phase in flash-frozen Prussian Blue Analogues

Yevheniia Kholina, Arkadiy Simonov



RHODIUM (I) N,O HYDROXAMIC ACID COMPLEXES AS MODEL CATALYSTS

Mokete Motente, Johan Venter, Alice Brink



Syntheses and crystal structures of new ruthenium(II) organometallic compounds with NSAID type ligands

Martin Schoeller, Jan Moncoľ



Synthesis, phase characterization and crystal structure comparison of a self-made SmF2–SmFCl–SmFO mixture by XRD and EDX

Constantin Buyer, Thomas Schleid



Polyoxometalate crystals exhibiting twinning by merohedry

Tomoji Ozeki



Predicting molecular isomerism of symmetrical and unsymmetrical N,N’-diphenyl formamidines in the solid-state: crystal structure, Hirshfeld surface analysis, pairwise interaction energy, ∆Hfusion and ∆Sfusion determination

Sizwe Joshua Zamisa, Unathi Bongoza, Bernard Omondi



From neutral to salt cocrystal development to gain superior performance of NSAIDs

Ilma Nugrahani, Hidehiro Uekusa, Ayano Horikawa, Felicia Fisandra, Rizka A. Kumalasari, Winni N. Auli



Hirshfeld Atom Refinement of crystal structure and Hirshfeld surface analysis of five copper(II) fenamate complexes with N,N-diethylnicotinamide.

Milan Piroš, Jozef Švorec, Jan Moncol

Poster - 34 Catalysis: Catalysis
Chair: Valérie Briois
Chair: Andreas Roodt

 

 

Poster session abstracts

Radomír Kužel



In-situ XRPD analysis of active carbon supported Co-Mo ammonia synthesis catalysts activation

Agnieszka Wojciechowska, Paweł Adamski, Aleksander Albrecht, Artur Jurkowski



Dependence of wustite based iron catalyst crystallite size on ammonia synthesis reaction analysed by in-situ XRPD

Artur Jurkowski, Paweł Adamski, Aleksander Albrecht, Agnieszka Wojciechowska, Zofia Lendzion-Bieluń



How does precipitation pH affect structural transformations during activation of Co-Mo catalyst? In situ XPRD study

Aleksander Albrecht, Paweł Adamski, Marlena Nadziejko, Dariusz Moszyński



In-situ XRPD study of ammonolysis of cobalt-molybdenum ammonia synthesis catalysts with defined Co to Mo ratio

Paweł Adamski, Aleksander Albrecht, Dariusz Moszyński



Immobilization of tungsten trioxide on the surface of mesoporous silica: structural investigation of the role of crystalline water on photocatalyst stability.

Oussama Oulhakem



Detailed information about the core/shell/surface structure of palladium nanoparticles by combined in situ and operando X-ray absorption and diffraction data

Aram Bugaev, Oleg Usoltsev, Alina Skorynina, Alexander Guda, Kirill Lomachenko, Alexander Soldatov



Evolution of Pd/CeO2 surface morphology in situ monitored by FTIR spectroscopy

Andrei Tereshchenko, Alexander Guda, Vladimir Polyakov, Yuri Rusalev, Alexander Soldatov



Crystal growth and structural studies of spinel ferrites

Jonas Ruby Sandemann, Bo Brummerstedt Iversen

Poster - 35 Modulated: Composite and Incommensurate Modulated Crystals
Chair: Sander van Smaalen
Chair: Sylvain Ravy

 

 

Poster session abstracts

Radomír Kužel



A novel, statistical approach for structure determination of modulated pathogenesis-related protein (Hyp-1) complex with ANS

Joanna Maria Smietanska, Joanna Sliwiak, Mariusz Jaskolski, Miroslaw Gilski, Zbigniew Dauter, Ireneusz Buganski, Radoslaw Strzalka, Janusz Wolny



Incommensurately modulated structure - a means for increased luminescence efficiency in the solid state

Anna Maria Makal



Successive transitions to modulated states in the {R}Pt2Si2family

Elen Duverger-Nédellec, Michal Falkowski, Petr Doležal, Volodymyr Buturlim, Alexander Andreev, Jérémy Forté, Lise-Marie Chamoreau, Ladislav Havela



Local analysis of periodically modulated quasi-one-dimensional structures

Marion Antonia van Midden, Herman J. P. van Midden, Craig Bennett, Albert Prodan, Erik Zupanič



Dynamical Properties of the Incommensuratly Modulated Rb2ZnCl4 Phase

Geoffroy de Laitre, Surya Rohith Kotla, Sander Van Smaalen, Yvan Sidis, Quentin Berrod, Jean-Marc Zanotti, Jacques Ollivier, Stéphane Raymond, Frédéric Bourdarot, Andrea Piovano, Christine Opagiste, Stéphane Coindeau, Marc de Boissieu



High-temperature structural studies of d-AlCuRh – phasonic stabilization

Radosław Strzałka, Ireneusz Bugański, Janusz Wolny



Dodecahedral Structures from D6 lattice

Nazife Ozdes Koca



Modulated molecular crystals: Incommensurate, high Zʹ forms and their variation as function of temperature and stress

Somnath Dey, Debasish Haldar, Chilla Malla Reddy, Andreas Schönleber, Sander van Smaalen



Crystal symmetry for incommensurate helical and cycloidal modulations

Piotr Fabrykiewicz, Radosław Przeniosło, Izabela Sosnowska



Exploration of new quasicrystals and approximants by using machine learning

Hirotaka Uryu, Tsunetomo Yamada, Hiroyuki Takakura, Yuki Inada, Kaoru Kimura, Ryuji Tamura, Chang Liu, Ryo Yoshida

Poster - 36 Disordered: Disordered materials
Chair: Simon Billinge
Chair: Angela Trapananti

 

 

Poster session abstracts

Radomír Kužel



Preferred orientation in modified clay/polymer composite films

Patricia Carolina Rivas Rojas, Vera Alejandra Alvarez, Cristian Huck Iriart



Surface sensitive x-ray spectroscopy (TREXS) for nanoscale surface study and multi-modal development

Hitoshi Abe, Yasuhiro Niwa, Masao Kimura



Structural refinement of aqueous zirconium oxychloride using total scattering methods

Joe Andrew Rawlinson, Jennifer Elizabeth Readman



Disordering mechanism during Li-ion intercalation in nano-rutile TiO2

Christian K. Christensen, Ananya R. Balakrishna, Bo B. Iersen, Yet-Ming Chiang, Dorthe B. Ravnsbæk



An anomalous diffraction study of Cu2Zn(Ge,Si)Se4

Daniel M. Többens, Galina Gurieva, Sara Niedenzu, Götz Schuck, Susan Schorr



Spectroscopic and Pair Distribution Evidence for Hexamethylenetetramine (HMT) as Adsorbents and Absorbents of Nano-ceria

Jonathan Campbell Hanson, Milinda Abeykoon, Dimitriy Vovchok, Siu Wai Chan



The structure of bulk Al2O3 glass

Shinji Kohara, Yohei Onodera, Shuta Tahara, Hideki Hashimoto, Hidetaka Asoh



Structure of sustainable lead-free low-melting vanadate glass

Yohei Onodera, Shinji Kohara, Takuya Aoyagi, Takashi Naito, Jens R. Stellhorn, Shinya Hosokawa, Hiroo Tajiri, Alex C. Hannon, László Pusztai, Pál Jóvári

Poster - 37 Biomineralization: Biomineralization, advanced biomimetic materials
Chair: Giuseppe Falini
Chair: Juan Manuel Garcia-Ruiz

 

 

Poster session abstracts

Radomír Kužel



Ecomorphological, behavioural and physiological patterns in otoliths

Quinzia Palazzo, Marco Stagioni, Steven Raaijmakers, Robert G. Belleman, Fiorella Prada, Simona Fermani, Jörg U. Hammel, Jaap Kaandorp, Stefano Goffredo, Giuseppe Falini



Rietveld and pair-distribution function analysis of nanogranular mesocrystalline shells of hyaline foraminifers

Anthea I. Arns, Ralf Schiebel, David Evans, Lothar Fink, Edith Alig, Martin U. Schmidt, Jolien Linckens, Anne Jantschke, Gerald H. Haug



Bio-complexes as supermolecules: towards the design of idealized peptide-based ligands

Joanna Bojarska



Unique Mode(s) of Action of Ions on Calcium Oxalate Mineralization

Bryan Gencianeo Alamani



Antimicrobial nanolayered and nanofibrous metal phosphates for prospective biomedical applications

Alaa Adawy, Zakariae Amghouz, Camino Trobajo, Jose R. Garcia



Biomimetic Strategies for 4.0 V All-Solid-State Flexible Supercapacitor: Moving toward Eco-friendly, Safe, Aesthetic, and High-Performance Devices

Wei-Tsung Chuang



Crystal structure and SOD activity of a hybrid lysozyme including an amino acid Schiff base copper complex

Tetsundo Furuya, Natsuki Katsuumi, Kenichi Kitanishi, Masaki Unno, Takashiro Akitsu

Poster - 38 Energy: Materials for energy conversion and storage
Chair: Stefan Adams
Chair: Jean-Marc Joubert

 

 

Poster session abstracts

Radomír Kužel



Hydrogen bonding in hybrid organic-inorganic perovskite materials

Xiaoping Wang



Combined crystallochemical and quantum-chemical search for new high-valent chalcogen-containing ionic conductors

Yelizaveta Morkhova, Artem Kabanov, Tillman Leisegang, Manuel Rothenberger, Vladislav Blatov



Cation disorder in zinc-group IV- nitride and oxide nitride semiconductor materials revealed through neutron diffraction

Susan Schorr, Joachim Breternitz, Zhenyu Wang



Crystal structure and Mössbauer studies of gallium iron borate single crystals

Igor Lyubutin, Nikita Snegirev, Ekaterina Smirnova, Sergey Starchikov, Marianna Lyubutina, Vladimir Artemov, Sergey Yagupov, Mark Strugatsky, Yuliya Mogilenec, Olga Alekseeva



Model construction of actuation performance of a photo-bending crystal using machine learning-based regression.

Kazuki Ishizaki, Yuki Hagiwara, Hideko Koshima, Takuya Taniguchi, Toru Asahi



Expanded chemistry and mixed ionic-electronic conductivity in vanadium-substituted variants of γ-Ba4Nb2O9

Alex Brown, Bettina Schwaighofer, Max Avdeev, Bernt Johannessen, Ivana Radosavljevic Evans, Chris Ling



Environmentally Friendly Rhodium(I) Model Catalysts tailored by various bidentate and monodentate (water-soluble) ligand.

Zanele Morerwa, Alice Brink, Andreas Roodt



Synthesis, characterization of high-temperature properties and evaluation of REBa2Cu3O6+δ (RE = La, Nd and Y) as cathode for Intermediate Temperature Solid Oxide Fuel Cells.

Joaquín Grassi, Leopoldo Suescun, Mario Alberto Macías, Adriana Serquis



Lattice disorder and oxygen migration pathways in pyrochlore and defect-fluorite oxides

Frederick Marlton, Zhaoming Zhang, Yaunpeng Zhang, Thomas Proffen, Chris Ling, Brendan Kennedy



LiFe2-xInxSbO6 Oxides as Li-ion Cathode Materials

Xabier Martinez de Irujo Labalde, Josie-May Whitnear, Samuel Booth, Bonan Zhu, Michael Hayward



Enigmatic Structure Property Behaviour in SOFC & SOEC electrolyte materials

David Gordon Billing, Caren Billing, Mathias Kiefer, Sikhumbuzo Masina



Time resolved structure analysis of vibrating gallium phosphate under alternating electric field

Shinobu Aoyagi, Kazuhira Miwa, Hitoshi Osawa, Kunihisa Sugimoto, Hiroaki Takeda



Analysis of multi-layer thin film materials using benchtop XRD and XRF systems

Dr. Simon Welzmiller, Eric Berthier, Raphael Yerly



Exploring the magnetocaloric effect in the Ln(HCO2)(C2O4) family of Metal-Organic Frameworks

Mario Falsaperna, Gavin B.G. Stenning, Ivan da Silva, Paul J. Saines



Operando SAXS/WAXS studies for structure determination of energy storage materials using a unique electrochemical-scattering cell

Heiner Santner, Christian Prehal, Andreas Keilbach, Georg Urstöger, Andrew Jones



The role of Al3+, Dy3+ co-doping on the structure-property correlations in NASICON-type LiTi2(PO4)3 solid-state electrolytes

Gugulethu Charmaine Nkala, Sikhumbuzo Masina, Caren Billing, Roy Peter Forbes, David Gordon Billing

Poster - 39 Neutrons: Neutron scattering
Chair: Esko Oksanen
Chair: Matthew Paul Blakeley
Chair: Jiri Kulda

 

 

Poster session abstracts

Radomír Kužel



Identification of crystallographic planes of a polyhedral crystal at SENJU

Akiko Nakao, Taketo Moyoshi, Kentaro Moriyama, Takeshi Matsumura, Kenshirou Iba, Shigeo Ohara, Yoshihisa Ishikawa, Koji Munakata, Takashi Ohhara, Ryoji Kiyanagi



Upgrades of a TOF single-crystal neutron diffractometer SENJU for improvement of versatility

Takashi Ohhara, Ryoji Kiyanagi, Akiko Nakao, Koji Munakata, Yoshihisa Ishikawa, Kentaro Moriyama, Itaru Tamura, Koji Kaneko



Macromolecular Neutron Diffraction at the Heinz Maier-Leibnitz Zentrum

Andreas Ostermann, Tobias E. Schrader



Towards generalised diffraction integration software: neutron diffraction analysis in DIALS

David McDonagh, David Waterman



Toward elucidating the mechanism of lytic polysaccharide monooxygenases: Chemical insights from X-ray and neutron crystallography

Gabriela C. Schröder, Flora Meilleur



Application of machine learning and kernel density estimation for efficient data treatment on single crystal diffraction data

Ryoji Kiyanagi, Takashi Ohhara, Akiko Nakao, Koji Munakata, Yoshihisa Ishikawa, Kentro Moriyama



Protein neutron diffraction experiment with dynamic nuclear polarization

Ichiro Tanaka, Himeka Nishino, Hideki Yamauchi, Yohei Noda, Tomoki Maeda, Satoshi Koizumi



In search of anharmonic motion of H-atoms

Szymon Marcin Sutula, Maura Malinska, Laura Canadillas Delgado, Oscar Ramon Fabelo Rosa, Krzysztof Woźniak

Poster - 40 NMR: NMR crystallography
Chair: David Bryce
Chair: Martin Dracinsky

 

 

Poster session abstracts

Radomír Kužel



Exploring zinc-terephthalate complexes through multi nuclear ssNMR and in-situ reaction monitoring by Raman spectroscopy

Cesar Leroy, Thomas-Xavier Métro, Danielle Laurencin



Solid - State NMR Crystallography Analysis of Lorlatinib, an Active Pharmaceutical Ingredient

Zainab Rehman

6:10pm
-
7:00pm
KN-25: A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process and the Discovery of Inhibitors
Location: Club A
Chair: Julie Bouckaert

Glaucius Oliva

 

A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process

Gabriela D Noske, Aline Minali Nakamura, Victor O Gawriljuk, Rafaela S Fernandes, Gustavo M A Lima, Higor V D Rosa, Humberto D Pereira, Ana C M Zeri, Andrey F Z Nascimento, Marjorie C L C Freire, Glaucius Oliva, Andre S Godoy

KN-26: Complexity in crystals and minerals
Location: Terrace 2A
Chair: Milan Rieder

Sergey Krivovichev

 

Natural polyoxometalates: diversity, complexity and divergence from synthetic chemistry

Sergey V. Krivovichev

KN-27: The crystal and the rose: On the impact of crystals and crystallography in art and mind
Location: Terrace 2B
Chair: Abel MORENO

Juan Manuel García-Ruiz

 

The crystal and the rose: On the impact of crystals and crystallography on arts and mind

Juan Manuel Garcia-Ruiz

7:10pm
-
7:50pm
PL-2: In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods
Location: Terrace 2A
Chair: Juergen Senker

Clare Grey 

 

In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods

Clare Grey

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

IUCr assembly 3


 
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