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: Club C
50 1st floor
Date: Sunday, 15/Aug/2021
10:20am
-
12:45pm
MS-4: Quantum crystallography challenges and newest accomplishments
Location: Club C
Chair: PIERO MACCHI
Chair: Dietmar Stalke

Invited: Alessandro Genoni (France), Nicolas Claiser (France)

 
10:20am - 10:25am

Introduction

Introduction to session

Pierro Macchi, Dietmar Stalke



10:25am - 10:55am

General interest

Multi-determinant X-ray restrained wavefunction approaches

Alessandro Genoni



10:55am - 11:25am

General interest

Spin resolved charge density and wave function refinements: the Mollynx/MoPro software

Mohamed SOUHASSOU, Iurii KIBALIN, Ariste Bolivard VOUFACK, Peter BLAHA, Claude LECOMTE, Nicolas CLAISER



11:25am - 11:45am

General interest

N-representable one-electron reduced density Matrices reconstruction at non-zero temperatures.

Yoann Levis Launay, Jean-Michel Gillet



11:45am - 12:05pm

All topics

Accurate refinement of hydrogen atoms positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals

Giovanni Macetti, Erna Katharina Wieduwilt, Alessandro Genoni



12:05pm - 12:25pm

Bursary application

Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds.

Sylwia Pawlędzio, Maura Malinska, Florian Kleemiss, Simon Grabowsky, Krzysztof Woźniak

2:45pm
-
5:10pm
MS-13: Porous framework materials for gas adsorption/separation
Location: Club C
Chair: Angiolina Comotti
Chair: Ryotaro Matsuda

Invited:  Michael  Zaworotko (Ireland) , Catharine Esterhuysen (South Africa)

 
2:45pm - 2:50pm

Introduction

Introduction to session

Angiolina Comotti, Ryotaro Matsuda



2:50pm - 3:20pm

Materials and minerals

Crystal Engineering of Ultramicroporous Materials

Michael John Zaworotko



3:20pm - 3:50pm

Chemical crystallography, crystal structures

The role of noncovalent interactions in the properties of porous compounds

Catharine Esterhuysen



3:50pm - 4:10pm

All topics

Direct observation of the xenon physisorption process in mesopores by combining in situ Anomalous Small-Angle X‑ray Scattering and X‑ray Absorption Spectroscopy

Armin Hoell, Gericke Eike, Wallacher Dirk, Wendt Robert, Greco Giorgia, Krumrey Michael, Raoux Simone, Mascotto Simone



4:10pm - 4:30pm

Chemical crystallography, crystal structures

Crystal engineered hybrid ultramicroporous materials for single-step ethylene purification from C2-CO2 ternary mixture

Soumya Mukherjee, Michael J. Zaworotko



4:30pm - 4:50pm

Chemical crystallography, crystal structures

Gas adsorption and separation: tuning the channel electrostatics for CO2.

Charl Bezuidenhout, Jacopo Perego, Silvia Bracco, Piero Sozzani




Bursary application

Elucidation of CO2 adsorption process in a bis-pyrazolate based MOF through HR-PXRD

Stephanie Terruzzi, Rebecca Vismara, Simona Galli, Valentina Colombo


Date: Monday, 16/Aug/2021
10:20am
-
12:45pm
MS-20: Dynamic frameworks
Location: Club C
Chair: Christopher SUMBY
Chair: Michael John Zaworotko

Invited: Hoi Ri Moon (Republic of Korea), Yao Chen (China)

 
10:20am - 10:25am

Introduction

Introduction to session

Christopher Sumby, Michael John Zaworotko



10:25am - 10:55am

Chemical crystallography, crystal structures

Flexible Metal-Organic Frameworks for Hydrogen Isotope Separation

Hoi Ri Moon



10:55am - 11:25am

All topics

Novel composite platform: Biomolecules-incorporation for biocatalysis, separation and biopharmaceutical formulations

Yao Chen



11:25am - 11:45am

Chemical crystallography, crystal structures

Dynamic frameworks: the role of non-covalent interactions

Susan Ann Bourne



11:45am - 12:05pm

Chemical crystallography, crystal structures

Synthesis and structural properties of isostructural Zn(II) M12L8 poly-[n]-catenane using the 2,4,6-tris(4-pyridyl)benzene (TPB) ligand

Javier Marti-Rujas, Stefano Torresi, Antonino Famulari



12:05pm - 12:25pm

Chemical crystallography, crystal structures

Cocrystallization, high pressure/low temperature behaviour and vapochromism in a family of aurophilic copper-gold supramolecular networks.

Emanuele Priola, Nadia Curetti, Domenica Marabello, Jacopo Andreo, Alessia Giordana, Lorenza Operti, Piera Benna, Eliano Diana



12:25pm - 12:45pm

Bursary application

Structural modifications occurring during the water sorption processes on a potential material for autonomous indoor humidity control

Patrice Kenfack Tsobnang, Thiery Yannick Sakam Nchedoung, Dominik Fröhlich, Emrah Hastürk, Florence Porcher, Christoph Janiak

2:45pm
-
5:10pm
MS-28: Theory and practice of supramolecular synthons in crystal engineering
Location: Club C
Chair: Seiji Tsuzuki
Chair: Alessia Bacchi

Invited: Jindrich Fanfrlik (Czech Republic), Berta Gomez-Lor (Spain)

 
2:45pm - 2:50pm

Introduction

Introduction to session

Seiji Tsuzuki, Alessia Bacchi



2:50pm - 3:20pm

Chemical crystallography, crystal structures

Modulation of halogen, chalcogen and pnictogen bonds by σ-hole tunning

Jindrich Fanfrlik



3:20pm - 3:50pm

Chemical crystallography, crystal structures

Benzothiadiazole-based luminescent stimuli-responsive materials: The role of “2S–2N” square synthon on their supramolecular arrangement and switchable behaviour

Berta Gómez-Lor, Marcelo Echeverri



3:50pm - 4:10pm

Bursary application

Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives

Rogeria Nunes Costa, Duane Choquesillo-Lazarte, Elna Pidcock, Silvia Lucía Cuffini, Lourdes Infantes



4:10pm - 4:30pm

Chemical crystallography, crystal structures

Gold(III) as an effective electrophilic site, namely coinage bond donor: assembly of AuCl4ˉ units into supramolecular anionic polymers

Giuseppe Resnati, Andrea Daolio, Andrea Pizzi, Giancarlo Terraneo, Maurizio Ursini, Antonio Frontera



4:30pm - 4:50pm

Bursary application

Experimental and ab initio molecular dynamics study of hydrogen bond systems in selected crystals

Leszek M. Malec, Mateusz Z. Brela, Katarzyna M. Stadnicka



4:50pm - 5:10pm

Chemical crystallography, crystal structures

Thermally Actuating Multifunctional Molecular Crystals

Durga Prasad Karothu, Rodrigo Ferreira, Luca Catalano, Ghada Dushaq, Mahmoud Rasras, Panče Naumov


Date: Tuesday, 17/Aug/2021
10:20am
-
12:45pm
MS-38: Structural, electronic and magnetic ordering: From fundamental physics to functionality
Location: Club C
Chair: Javier Sanchez-Benitez
Chair: Ovidiu Garlea

Invited: Christian Balz (USA), Mark Senn (UK)

 
10:20am - 10:25am

Introduction

Introduction to session

Javier Sanchez-Benitez, Ovidiu Garlea



10:25am - 10:55am

Physics and fundamental crystallography

Magnetic Phase diagram of alpha-RuCl3

Stephen Nagler, Christian Balz



10:55am - 11:25am

Physics and fundamental crystallography

Striping of orbital-order with charge-disorder in optimally doped manganites

Mark Senn



11:25am - 11:45am

All topics

Formation and ordering of orbital molecules in AV2O4 spinels

A. J. Browne, J. P. Attfield



11:45am - 12:05pm

Bursary application

Perovzalates: a family of perovskite-related oxalates

Rebecca Clulow, Alasdair J. Bradford, Stephen L. Lee, Philip Lightfoot



12:05pm - 12:25pm

Physics and fundamental crystallography

Aurivillius oxyfluorides: nuclear and magnetic order and the role of the anion sublattice

Emma E. McCabe



12:25pm - 12:45pm

All topics

Intermartensitic transformation between modulated structures in Heusler Ni-Mn-Ga(-Fe) single crystals

Oleg Heczko, Petr Veřtát, MIlan Klicpera, Oscar Fabelo, Ladislav Straka


Date: Wednesday, 18/Aug/2021
10:20am
-
12:45pm
MS-45: Frustrated magnetic order and emerging science
Location: Club C
Chair: Romain Sibille
Chair: Geetha Balakrishnan

Invited: Beauvois Ketty (France), Nicolas Gauthier (USA)

 
10:20am - 10:25am

Introduction

Introduction to session

Roman Sibille, Geetha Balakrishnan



10:25am - 10:55am

Physics and fundamental crystallography

Dimer physics in the frustrated Cairo pentagonal antiferromagnet Bi2Fe4O9

Ketty Beauvois, Virginie Simonet, Sylvain Petit, Julien Robert, Frédéric Bourdarot, Marin Gospodinov, Sacha Mukhin, Rafik Ballou, Vassil Skumryev, Eric Ressouche



10:55am - 11:25am

Physics and fundamental crystallography

Characterizing the local charge density to determine complex magnetic correlations, and vice versa

Nicolas Gauthier



11:25am - 11:45am

Physics and fundamental crystallography

Magnetic structure and interactions in 2D layered van der Waals semiconductors CrPS4 and MnPSe3 probed with neutron scattering

Stuart Calder, Amanda Haglund, Yaohua Liu, Daniel Pajerowski, Huibo Cao, Travis Williams, Alexander Kolesnikov, Vasile Garlea, David Mandrus



11:45am - 12:05pm

Physics and fundamental crystallography

Geometric frustration on the trillium lattice in a magnetic metal–organic framework

Johnathan M. Bulled, Joseph A. M. Paddison, Andrew Wildes, Elsa Lhotel, Breogan Pato-Doldan, L. Claudia Gomez-Aguirre, Paul J. Saines, Andrew L. Goodwin



12:05pm - 12:25pm

All topics

Investigating Kosterlitz-Thouless physics in the triangular lattice antiferromagnet TmMgGaO4

Benjamin A. Frandsen, Zhiling Dun, Raju Baral, Martin Mourigal



12:25pm - 12:45pm

Physics and fundamental crystallography

Nanoscale distortions and ground state selection in geometrically frustrated magnets

Alexandros Lappas, Benjamin Frandsen, Emil Bozin

2:45pm
-
5:10pm
MS-53: Function and application of porous crystals
Location: Club C
Chair: Karena Chapman
Chair: Fernando Uribe-Romo
 
2:45pm - 2:50pm

Introduction

Introduction to session

Karena Chapman, Fernando Uribe-Romo



2:50pm - 3:20pm

Materials and minerals

Densely Packed UV-Visible Light Responsive Photocatalytic Pairs in Hexagonally Arrayed Silicate Nanochannels for Hydrogen Production

Je-Wei Chang, An-Chung Su, Ying−Huang Lai, U−Ser Jeng



3:20pm - 3:50pm

Materials and minerals

MOFs as hosts to analogues of complex magnetic phases

Emma H Wolpert, François-Xaiver Coudert, Andrew L Goodwin



3:50pm - 4:15pm

Materials and minerals

NMR crystallography of 2D and 3D assemblies of functional molecules

Martin Dracinsky, Guillaume Bastien, Carina Santos-Hurtado, Jiri Kaleta



4:15pm - 4:40pm

All topics

From CO2 to dimethyl ether: mesostructured acidic oxides for methanol dehydration to design bifunctional catalysts

Fausto Secci, Claudio Cara, Elisabetta Rombi, Marco Sanna Angotzi, Sarah Lai, Kai Skrodczky, Nicola Pinna, Mauro Mureddu, Carla Cannas


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

Introduction to session

Juan Manuel Garcia-Ruiz, Giuseppe Falini



10:25am - 10:55am

Materials and minerals

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

Boaz Pokroy



10:55am - 11:25am

All topics

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

Bursary application

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

Materials and minerals

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

Nuphar Bianco-Stein, Iryna Polishchuk, Boaz Pokroy



12:05pm - 12:25pm

Materials and minerals

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

1:00pm
-
2:30pm
ECA - SIG-6: ECA - SIG-6 Instrumentation and Experiment
Location: Club C
2:45pm
-
5:10pm
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

Introduction to session

Angelika Dorothea Rosa, Ulf Zastrau



2:50pm - 3:20pm

All topics

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

All topics

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

Emma Elizabeth McBride



3:50pm - 4:05pm

All topics

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

Methods and instruments

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

Bursary application

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

Methods and instruments

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

All topics

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


Date: Friday, 20/Aug/2021
10:20am
-
12:45pm
MS-76(59b): Crystal chemistry with emerging technology II
Location: Club C
Chair: Consiglia Tedesco
Chair: Toru Asahi
 
10:20am - 10:25am

Introduction

Introduction to session

Consiglia Tedesco, Toru Asahi



10:25am - 10:55am

Chemical crystallography, crystal structures

In situ study of chemical synthesis using high-energy X-ray diffraction on beamline I12 at Diamond Light Source

Oxana V. Magdysyuk, Thomas Connolley, Robert Atwood, Stefan Michalik



10:55am - 11:25am

Bursary application

The solid-state chemistry of rhodium(I) pincer complexes under extreme conditions.

Alexandra Longcake, Jeremiah P. Tidey, Mark S. Senn, Adrian B. Chaplin



11:25am - 11:45am

Chemical crystallography, crystal structures

Insight into the Structural Variations of Fergusonite-Type Structures: Combined Experimental and Computational Studies

Bryce Mullens, Maxim Avdeev, Helen Brand, Subrata Mondal, Ganapathy Vaitheeswaran, Brendan Kennedy



11:45am - 12:05pm

Bursary application

Growth and spectroscopic studies of Na2W2O7 crystals doped with Ce+4 and Cr+3 ions, promising scintillation detectors of elementary particles

Veronika Grigorieva, Mariana Rakhmanova, Alexey Ryadun



12:05pm - 12:25pm

Bursary application

Correlation between structural studies and third order NLO properties of three new semi-organic compounds

Rim Benali-Cherif, Radhwane Takouachet, El-Eulmi Bendeif, Nourredine Benali-Cherif



12:25pm - 12:45pm

Bursary application

Structural, magnetic and optical properties study of tellurium–based: Sr3–xPbxFe2TeO9 (0 ≤ x ≤ 2.25) double perovskites

Abdelhadi El Hachmi, Bouchaib Manoun, Mohammed Sajieddine, Peter Lazor

1:00pm
-
2:30pm
ECA-1: ECA EC meeting 2
Location: Club C
Chair: Udo Heinemann
Chair: Arie van der Lee

ECA EC meeting

2:45pm
-
3:50pm
SMS-6: Spectroscopy applied to electrochemistry: operando studies
Location: Club C
Chair: Jasper Rikkert Plaisier
Chair: Dibyendu Bhattacharyya

Invited: Moniek Tromp (The Netherlands), Mahalingam Balasubramanian (USA)

 
2:45pm - 2:50pm

Introduction

Introduction to session

Jasper Rikkert Plaisier, Dibyendu Bhattacharyya



2:50pm - 3:20pm

All topics

Operando X-ray Absorption Spectroscopy probing Dynamic Processes in Batteries

Moniek Tromp



3:20pm - 3:50pm

Bursary application

Operando diagnostics of cathode materials based on novel sodium iron titanites

Victor Vasilevich Shapovalov, Alexander Alexandrovich Guda, Vera Valerevna Butova, Abdelaziz Mohamed Aboraia, Igol Leonidovich Shukaev, Alexander Vladimirovich Soldatov

3:55pm
-
5:25pm
SMS-5: Advances in data and model validation in biomolecular Small-Angle Scattering: Impacts on data and meta-data recording and data archiving
Location: Club C
Chair: Javier Perez
Chair: Thomas Weiss

Invited: Dina Schneidman (Israel)Thomas Grant (USA)

 
3:55pm - 4:00pm

Introduction

Introduction to session

Javier Perez



4:00pm - 4:30pm

Special Sessions

Representing low-resolution electron density maps from solution scattering data

Thomas Grant



4:30pm - 5:00pm

Special Sessions

Integrative modeling of structure and dynamics of macromolecules based on SAXS profiles and cross-linking mass spectrometry

Dina Schneidman


Date: Saturday, 21/Aug/2021
10:20am
-
12:45pm
MS-91: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Location: Club C
Chair: Mitsuhiro Shibayama
Chair: Jrjeng Ruan

Invited: Julia Kornfield (USA)Christine M. Papadakis (Germany)

 
10:20am - 10:25am

Introduction

Introduction to session

Mitsuhiro Shibayama, Jrjeng Ruan



10:25am - 10:55am

Methods and instruments

Metastable structures, interplay of sequential deformations, and interactions between tungsten disulfide nanotubes and poly(L-lactide) studied by in situ X-ray scattering

Julia Kornfield



10:55am - 11:25am

All topics

Kinetics of mesoglobule formation and disintegration in solutions of thermoresponsive polymers after fast pressure jumps

Christine Papadakis, Bart-Jan Niebuur, Leonardo Chiappisi, Florian A. Jung, Xiaohan Zhang, Alfons Schulte



11:25am - 11:45am

All topics

Aggregation States and Proton Conductivity in Perfluorosulfonic Acid Thin Films under Humidity Condition

Daisuke Kawaguchi, Shigeki Yonemori, Yudai Ogata, Noboru Miyata, Tessei Yoshida, Tsukasa Miyazaki, Hiroyuki Aoki, Keiji Tanaka



11:45am - 12:05pm

All topics

Exploring the formation of Hf metal-organic frameworks

Francesca Catherine Firth, Michael Gaultois, Yue Wu, Joshua Stratford, Dean Keeble, Clare Grey, Matthew Cliffe



12:05pm - 12:25pm

All topics

Transient Domain Structure of Coalescence-Induced Self-Organization in Droplet Phase Separation

Che-Min Chou, Wei-Tsung Chuang, Po-Da Hong



12:25pm - 12:45pm

All topics

SAXS-revealed nanostructures of poly(ethylene glycol)-grafted phospholipid vescicles

Chun-jen Su

2:45pm
-
5:10pm
MS-98: 2D type crystals and their heterostructures
Location: Club C
Chair: Matteo Bosi
Chair: Adela Rodríguez-Romero

Invited: Eli Sutter (USA)Xinliang Feng (Germany)

 
2:45pm - 2:50pm

Introduction

Introduction to session

Matteo Bosi, Adela Rodríguez-Romero



2:50pm - 3:20pm

All topics

1D Nanowires of 2D Layered Materials: A New Frontier in Nanomaterials

Eli Sutter, Peter Sutter



3:20pm - 3:50pm

Chemical crystallography, crystal structures

Advances in organic 2D crystals

Xinliang Feng



3:50pm - 4:10pm

Chemical crystallography, crystal structures

Crystal growth and characterisation of organic-inorganic lead-free 2D double perovskite for application in radiation sensin

Valeria Murgulov, Catherine Schweinle, Michael Daub, Harald Hillebrecht, Michael Fiederle



4:10pm - 4:30pm

All topics

Determination of stress, cracks and defects density in crystals after wafer-bonding processes: a novel HRXRD – X-ray micro CT conjoint analytical approach

Aurelio Borzì, Robert Zboray, Simone Dolabella, Alex Dommann, Antonia Neels



4:30pm - 4:50pm

Bursary application

Crystallography online by the Bilbao Crystallographic Server: new computer tools for the study of layer and multi-layer materials

Gemma de la Flor, Emre Tasci, Luis Elcoro, Gotzon Madriaga, Juan Manuel Perez-Mato, Yuri E. Kitaev, Robert Evarestov, Mois I. Aroyo