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, 12:35:02am CET

 
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Session Overview
Location: Club D
50 1st floor
Date: Sunday, 15/Aug/2021
10:20am
-
12:45pm
MS-8: Social media and new frontiers for spreading crystallographic
Location: Club D
Chair: Andrea Ienco
Chair: Helen Maynard-Casely

Invited: Delphine Chenevier (France), Rhiannon Morris (Australia)

 
10:20am - 10:25am

Introduction to session

Andrea Ienco, Helen Maynard-Casely



10:25am - 10:55am

Humanising science to reach new audience

Delphine CHENEVIER



10:55am - 11:25am

Using social media to make crystallography accessible

Rhiannon Morris



11:25am - 11:45am

Using social media to share the wonders of crystallography - perspectives from a structural database

Ilaria Gimondi, Yinka Olatunji-Ojo, Zainab Abdulali, Ana Machado, Sophie Bryant, Suzanna Ward



11:45am - 12:05pm

Memes: a new avenue for spreading crystallographic knowledge for the next generation

Sneh Patel, Martin Spasovski, Andrew Chan, Dana Goodacre, Timothy Christopher, Rosanna Rov, Mark Smith, Ryan Silk, Tilo Söhnel



12:05pm - 12:25pm

The Building Blocks of Battery Technology: Inspiring the next generation of battery researchers

Elizabeth Helen Driscoll, Ruth Patchett, Emily Hayward, Paul Anderson, Emma Kendrick, Peter Raymond Slater



12:25pm - 12:45pm

Social media for the growth of a scientific community: the case of the Italian Young Crystallographers Group

Paolo Pio Mazzeo

2:45pm
-
5:10pm
MS-11: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Location: Club D
Chair: Martin U. Schmidt
Chair: Fabia Gozzo

Invited: Kenneth Harris (UK), Jim Kaduk (USA)

 
2:45pm - 2:50pm

Introduction to session

Martin U. Schmidt, Fabia Gozzo



2:50pm - 3:20pm

Crystal Structures of Large-Volume Commercial Pharmaceuticals

James A Kaduk, Ryan L Hodge, Nicholas C Boaz, Amy M Gindhart, Thomas N Banton



3:20pm - 3:50pm

Structure determination from powder X-ray diffraction data augmented by complementary techniques

Kenneth D. M. Harris



3:50pm - 4:10pm

Monitoring polymorphic transition of a cocrystal to a salt using time-resolved X-ray powder diffraction and solid-state nuclear magnetic resonance spectroscopy

Luzia S. Germann, Mihails Arhangelskis, Robin S. Stein, Robert E. Dinnebier, Tomislav Friščić



4:10pm - 4:30pm

Mechanism elucidation of Stepwise dehydration of pharmaceutical hydrate crystals by structure determination from powder diffraction data

Hidehiro Uekusa, Akiko Egami, Hironaga Oyama, Akiko Sekine



4:30pm - 4:50pm

Structure determination of racemic trichlormethiazide from powder diffraction data

Analio Jose Dugarte Dugarte, Robert Toro, Jacco van de Streek, Jose Antonio Henao, Graciela Diaz de Delgado, Jose Miguel Delgado



4:50pm - 5:10pm

Difficult structures of organic molecules and how to solve them

Marcus Müller, Dubravka Sisak Jung

Date: Monday, 16/Aug/2021
10:20am
-
12:45pm
MS-23: Ptychography: present and near future
Location: Club D
Chair: Manuel Guizar Sicairos
Chair: Julio Cesar da Silva

Invited: Chris Jacobsen (USA), Julian Reinhardt (USA)

 
10:20am - 10:25am

Introduction to session

Manuel Guizar Sicairos, Julio Cesar da Silva



10:25am - 10:55am

Ptychography: how it has developed, and where it might lead

Chris Jacobsen



10:55am - 11:25am

Collaborative software solutions and data standards for ptychographic Imaging

Juliane Reinhardt, Dylan McReynolds, Harinarayan Krishnan, David Shapiro, Bjoern Enders, Pete Jemian, Daniel Ching, Junjing Deng, Tekin Bicer, Nicholas Schwarz, Andi Barbour, Wen Hu, Daniel Allan, Dmitri Gavrilov, Alexander Hexemer



11:25am - 11:45am

Quantitative analysis of cementitious materials by X-ray ptychographic nanotomography

S. Shirani, A. Cuesta, A. G. De La Torre, J.C. Da Silva, D. Karpov, A. Diaz, M. Holler, P. Trtik, M. A.G. Aranda



11:45am - 12:05pm

Imaging of synapses in 3D with non-destructive synchrotron X-ray ptychography

Carles Bosch, Ana Diaz, Alexandra Pacureanu, Mirko Holler, Elisabeth Müller, Andreas Schaefer



12:05pm - 12:25pm

Spectral X-ray ptychography for the investigation of technical catalysts

Anico Kulow, Samy Ould-Chick, Redhouane Boudjehem, Jean Louis Hazemann, Tuiana Shoinkhorova, Alla Dikhtiarenko, Mohammed A. Alabdullah, Jorge Gascon, Rachid Sougrat, Julio César da Silva



12:25pm - 12:45pm

Coupled ptychography and tomography reconstruction of experimental data

Maik Kahnt, Johannes Becher, Dennis Brückner, Yakub Fam, Thomas L. Sheppard, Tobias Weissenberger, Felix Wittwer, Jan-Dierk Grunwaldt, Wilhelm Schwieger, Christian G. Schroer

2:45pm
-
5:10pm
MS-27: New trends in pharmaceutical materials
Location: Club D
Chair: Nikoletta B. Bathori
Chair: Laszlo Fabian

Invited: Tonglei Li (USA), Doris Braun (Austria)

 
2:45pm - 2:50pm

Introduction to session

Nikoletta B. Bathori, Laszlo Fabian



2:50pm - 3:20pm

Troublesome hydrates of alkaloids

Doris E. Braun



3:20pm - 3:50pm

Kinetic Retraction at the Onset of Concomitant Crystallization

Tonglei Li



3:50pm - 4:10pm

“Particle Informatics”: Evolving methods for understanding particle properties

Andrew Gerrard Patrick Maloney, Alexandru Aurelian Moldovan, Murray George Read



4:10pm - 4:30pm

A Novel Physics-based Ensemble Modeling Approach that Utilizes Crystal Packing to Predict Aqueous Thermodynamic Solubility

Rajni Miglani Bhardwaj, Richard Hong, Nathan Abraham, Alessandra Mattei, Ahmad Sheikh



4:30pm - 4:50pm

The harvesting of small molecule structure and dynamic data for macromolecular and catalytic usage.

Alice Brink



4:50pm - 5:10pm

Absolute configuration directly determined from 3D electron diffraction data

Paul Benjamin Klar, Petr Brázda, Yasar Krysiak, Mariana Klementová, Lukas Palatinus

Date: Tuesday, 17/Aug/2021
10:20am
-
12:45pm
MS-35: Polymorphism and structural transformation of organic crystals from synthesis to characterization
Location: Club D
Chair: Kenneth D. M. Harris
Chair: Doris E. Braun

Invited: David Bryce (Canada), Franziska Emmerling (Germany)

 
10:20am - 10:25am

Introduction to session

Kenneth D. M. Harris, Doris E. Braun



10:25am - 10:55am

Preparation strategies and solid-state NMR characterization of supramolecular architectures based on halogen bonds, chalcogen bonds, and pnictogen bonds

David Bryce



10:55am - 11:25am

Mechanochemical cocrystal formation: Insights into polymorph control

Franziska Emmerling



11:25am - 11:45am

Pervasive approximate symmetry in organic P1 structures

Carolyn Pratt Brock



11:45am - 12:05pm

The Crystal Structure of Indomethacin Polymorph δ Solved by 3D Electron Diffraction

Molly Lightowler, Shuting Li, Xiao Ou, Xiaodong Zou, Ming Lu, Hongyi Xu



12:05pm - 12:25pm

Analysis of the experimental parameters impacting Non-Photochemical Laser-Induced nucleation of glycine in water

Nada Bosnjaković-Pavlović, Bertrand Clair, Aziza Ikni, Wenjing Li, Sladjana Novaković, Pascale Gemeiner, Philippe Scouflaire, Anne Spasojević-de Biré



12:25pm - 12:45pm

Photo-induced electron transfer in Pyrene-(CH2)2-N,N'-Dimethylaniline: Time-resolved pink Laue X-ray diffraction studies on crystalline polymorphs.

Krishnayan Basuroy, Jose de J. Velazquez-Garcia, Darina Storozhuk, Robert Henning, David J. Gosztola, Sreevidya Thekku Veedu, Simone Techert

Date: Wednesday, 18/Aug/2021
10:20am
-
12:45pm
MS-46: In-situ and in operando studies of battery materials
Location: Club D
Chair: Vanessa Kate Peterson
Chair: Claire Villevieille

Invited: Karena Chapman (USA), Sandrine Lyonnard (France)

 
10:20am - 10:25am

Introduction to session

Vanessa Kate Peterson, Claire Villevieille



10:25am - 10:55am

Dynamic heterogeneity in transition metal oxide cathodes

Karena Chapman



10:55am - 11:25am

Operando characterization of battery anodes using mXRD and combined SAXS/WAXS

Sandrine Lyonnard, Samuel Tardif



11:25am - 11:45am

Insight into the charging-discharging of magnetite electrodes: In-situ XAS study

Chandrani Nayak, Abharana N, S. N. Jha, Dibyendu Bhattacharyya



11:45am - 12:05pm

Powerful SAS techniques for operando analysis of battery materials

Eneli Härk, Ben Kent, Sebastian Risse, Rafael Müller, Matthias Ballauff, Yan Lu



12:05pm - 12:25pm

Redox oscillations in 18650-type lithium-ion cell revealed by in-operando Compton scattering imaging

Kosuke Suzuki, Shunta Suzuki, Yuji Otsuka, Naruki Tsuji, Kirsi Jalkanen, Jari Koskinen, Kazushi Hoshi, Ari-Pekka Honkanen, Hasnain Hafiz, Yoshiharu Sakurai, Mika Kanninen, Simo Huotari, Arun Bansil, Hiroshi Sakurai, Bernardo Barbiellini



12:25pm - 12:45pm

Optimization of in-situ 3D electron diffraction in an electrochemical liquid cell for crystal structure determination of energy materials

Mylene Hendrickx, Joke Hadermann

2:45pm
-
5:10pm
SMS-4: Using crystallography for education during the pandemic
Location: Club D
Chair: Oluwatoyin Asojo

Invited: Karsten Theis (USA)

 
2:45pm - 2:50pm

Introduction to session

Oluwatoyin Asojo



2:50pm - 3:20pm

Adaptable virtual X-Ray laboratories for online teaching, learning, and authentic practice

Yakov Cherner, Oluwatoyin Asojo, Phillip Cherner, Yi He, Hamid Garmestani



3:20pm - 3:50pm

Learning in 3D with Pymol and Proteopedia during a pandemic: enzyme catalysis and conformational change

Karsten W Theis, Roderico Acevedo



3:50pm - 4:10pm

Teaching crystallography and X-ray diffraction online with MS Teams - experience

Radomír Kužel



4:10pm - 4:30pm

Using Zoom Webinar to Teach Advanced Topics in Crystallography

Joseph D. Ferrara, Simon Bates, Amanda Cochran, Mark Del Campo, Christian R. Göb, Florian Kleemiß, Pierre Le Maguerès, Jeff Lengyel, Mathias Meyer, Horst Puschmann, Keisuke Saito, Christian Schürmann, Alexandra Stanley, Paul N. Swepston, Fraser White, Jakub Wojciechowski



4:30pm - 4:50pm

COVID-proofing Biochemistry and engaging diverse students with Crystallography Research

Oluwatoyin Asojo



4:50pm - 5:10pm

Integrating a discovery based remote/hybrid crystallography lab module into an undergraduate teaching laboratory during the pandemic

Joe Tanski

Date: Thursday, 19/Aug/2021
10:20am
-
12:45pm
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

1:00pm
-
2:30pm
ECA - SIG-1: ECA - SIG-1 Macromolecular Crystallography
Location: Club D
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

Date: Friday, 20/Aug/2021
10:20am
-
12:45pm
MS-75: Small- and Wide-Angle Scattering for industrial materials far from equilibrium
Location: Club D
Chair: Jan Ilavsky
Chair: Semra IDE

Invited: Masato Ohnuma (Japan), Elliot Paul Gilbert (Australia)

 
10:20am - 10:25am

Introduction to session

Jan Ilavský, Semra Ide



10:25am - 10:55am

Characterising Food Materials and the Case for Extended q Scattering

Elliot Paul Gilbert



10:55am - 11:25am

"Slow operand" measurements by laboratory small-angle X-ray scattering

Masato Ohnuma, Shigeru Kuramoto, Isamu Kaneda



11:25am - 11:45am

Breaking Bad: Towards Certifiable Additively Manufactured Alloys Using Post-Build Heat Treatment

Fan Zhang, Carelyn E. Campbell, Mark R. Stoudt, Lyle E. Levine, Andrew J. Allen, Eric A. Lass, Greta Lindwall



11:45am - 12:05pm

Time-evolution of Au and Ag nanofluids prepared by direct deposition of gas aggregated nanoparticles into the liquid polymer

Tereza Košutová, Daniil Nikitin, Pavel Pleskunov, Renata Tafiichuk, Andrei Choukourov, Milan Dopita



12:05pm - 12:25pm

XRD, USAXS, SAXS and WAXS Investigations of ferroelectric PZN-4.5PT nanoparticles thin Films

Rémi Ndioukane, Abdoul Kadri Diallo, Ndeye Coumba Yandé Fall, Moussa Touré, Diouma KOBOR, Tabbetha Amanda Dobbins, Jan Illavsky, Laurent Lebrun



12:25pm - 12:45pm

The nSoft Autonomous Formulation Laboratory: SANS/SAXS/WAXS Liquid Handling for Industrial Formulation Discovery

Peter A Beaucage, Tyler B Martin

1:00pm
-
2:30pm
ECA - SIG-14: ECA - SIG-14 Dynamics, Disorder, Diffuse Scattering
Location: Club D
2:45pm
-
5:10pm
MS-86: Modular structure of inorganic and mineral compounds
Location: Club D
Chair: Isabella Pignatelli
Chair: Berthold Stöger

Invited: Olivier Perez (France), Marie Colmont (France)

 
2:45pm - 2:50pm

Introduction to session

Isabella Pignatelli, Berthold Stöger



2:50pm - 3:20pm

Designing Composite Spin Chain Structures Built up of Dimeric and Trimeric Polyhedral Units: The oxides A1+y[(Mn1-xCox)1-zz]O3 (A=Ca, Sr; x = 3/8).

Olivier Perez, Vincent Caignaert, Bernard Raveau, Vincent Hardy Hardy, Nahed Sakly, MD Motin Seikh



3:20pm - 3:50pm

Diffraction enhancement of symmetry and modular structures

Akihiro UMAYAHARA, Bernd Souvignier, Massimo Nespolo



3:50pm - 4:15pm

Polytypism in cronstedtite; how various stacking sequences of layers affect diffraction pattern

Jiří Hybler



4:15pm - 4:40pm

Binary beryllium pnictides: ordered and disordered coloring variants of the diamond structure

Alexander Feige, Marvin Michak, Maxim Grauer, Daniel Günther, Lennart Staab, Christopher Benndorf, Oliver Oeckler

Date: Saturday, 21/Aug/2021
10:20am
-
12:45pm
MS-94: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering
Location: Club D
Chair: Igor Huskić
Chair: Tomoji Ozeki

Invited: Helen Maynard-Casely (Australia), Ulrich Kortz (Germany)

 
10:20am - 10:25am

Introduction to session

Igor Huskić, Tomoji Ozeki



10:25am - 10:55am

Discrete polyoxometalates: from geochemistry via crystal engineering to functional materials

Ulrich Kortz



10:55am - 11:25am

Exploration of organic minerals on Saturn’s moon Titan

Helen Maynard-Casely, Rob Hodyss, Tuan Vu, Michael Malaska, Mathieu Choukroun, Morgan Cable, Tom Runčevski



11:25am - 11:45am

A Crystal Flask Composed of Huge Cage-of-Cage Metallosupramolecules for the Formation of Polyoxomolybdate

Tatsuhiro Kojima, Benny Wahyudianto, Takumi Konno



11:45am - 12:05pm

Autonomous Recombination and Selfhealing of Fracture in Piezoelectric Organic Crystals: Scopes in Crystal Engineering

Surojit Bhunia, Chilla Malla Reddy



12:05pm - 12:25pm

Encapsulations of terpenes, aromatic and non-aromatic compound in metal-organic framework via the crystalline sponge method.

Faiza Habib, Derek Tocher, Claire Carmalt



12:25pm - 12:45pm

Correlated Linker Disorder in Metal-Organic Frameworks

Emily Gabrielle Meekel

2:45pm
-
5:10pm
MS-99: Non-covalent interactions in crystal engineering II
Location: Club D
Chair: Giuseppe Resnati
Chair: Petra Bombicz

Invited: Andrea Pizzi (Italy), Christian Jelsch (France)

 
2:45pm - 2:50pm

Introduction to session

Giuseppe Resnati, Petra Bombicz



2:50pm - 3:20pm

Seleninic acids as chalcogen bond donors: a molecular insight of GPx activity

Andrea Pizzi, Tripathi Abhishek, Andrea Daolio, Zhifang Guo, David Turner, Glen Deacon, Harkesh Singh, Giuseppe Resnati



3:20pm - 3:50pm

Deciphering the driving forces in crystal packings by analysis of hydrogen bonds, electrostatic energies and contact enrichment ratios.

Christian Jelsch, Yvon Bibila Bisseyou, Benoît Guillot



3:50pm - 4:10pm

The role of S-bond in tenoxicam keto–enolic tautomerization.

Sergey G. Arkhipov, Peter S. Sherin, Alexey S. Kiryutin, Vladimir A. Lazarenko, Christian Tantardini



4:10pm - 4:30pm

Evolution of halogen bonding interactions in a co-crystal system: X-ray diffraction under pressure in lab

Vishnu Vijayakumar-Syamala, Maxime Deutsch, Emmanuel Aubert, Massimo Nespolo, Cyril Palin, Emmanuel Wenger, Arun Dhaka, Marc Fourmigue, Enrique Espinosa



4:30pm - 4:50pm

Tuning mechanical responses of crystalline cadmium(II) coordination polymers through cyano functionality and halide anions

Mateja Pisačić, Marijana Đaković



4:50pm - 5:10pm

Halogen Bonding for Aromatic Hydrocarbon Assembly in the Solid State

Jogirdas Vainauskas, Tristan H. Borchers, Filip Topić, Tomislav Friščić


 
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