Quantum crystallography: past, present, and future

Dylan Jayatilaka

Atomic resolution structure determination by cryo-EM – where are the limits?

Holger Stark

High pressure crystallography unlimited

Leonid Dubrovinsky

Introduction to session

Janusz Bujnicki, Jiří Černý

RNA-Puzzles - the evaluation and automation of RNA 3D structure prediction

Zhichao Miao

A nucleic acid structural alphabet and conformational analyses at dnatco.datmos.org

Bohdan Schneider

Applications of residue contact predictions in structural biology.

Filomeno Sanchez Rodriguez, Ronan Keegan, Melanie Vollmar, Gwyndaf Evans, Daniel Rigden

Pepsi-SAXS/SANS - small-angle scattering-guided tools for integrative structural bioinformatics

Sergei Grudinin, Anne Martel, Sylvain Prevost

Refactoring the B-factor: intuitively extracting structural dynamics from macromolecular disorder

Nicholas M Pearce, Piet Gros

Computational modeling of RNA 3D structures and RNA-protein complexes, with the use of experimental data

Janusz Marek Bujnicki

Protein hydrogen bond parameters as a new validation tool

Pavel Afonine, Oleg Sobolev, Nigel Moriarty, Yanting Xu, Thomas Terwilliger, Paul Adams

Integrative modeling to characterize structure and dynamics of biomolecules

Florence Tama

Community recommendations on validating cryo-EM models and data

Gerard Kleywegt

Cryo-EM Validation Metrics in EMDA

Rangana Warshamanage, Keitaro Yamashita, Garib N. Murshudov

FSC-Q: A method for quality analysis of cryoEM-derived models

Erney Ramírez-Aportela, David Maluenda, Yunior C. Fonseca, Pablo Conesa, Roberto Marabini, Carlos Oscar S. Sorzano, Jose M. Carazo

Outcomes from EMDataResource model challenges

Catherine Lawson, Andriy Kryshstafovych, Wah Chiu

Quantifiying resolvability of atomic features in cryo-EM maps using Q-scores

Greg Pintilie, Michael Schmid, Wah Chiu

Introduction to session

Yue-Biao Zhang, Sergei Alexandrovich Sapchenko

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

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

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

Structural features of the formation of Hydrogen bonded Organic Frameworks

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

Preferences of Chirality and Polarity in Triglycine sulfate Crystals

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

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

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

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

Introduction to session

Pierro Macchi, Dietmar Stalke

Multi-determinant X-ray restrained wavefunction approaches

Alessandro Genoni

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

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

Yoann Levis Launay, Jean-Michel Gillet

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

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

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

Introduction to session

Qiang Zhu, Rajeev Ahuja

T-USPEX - novel method for crystal structure prediction at finite temperatures

Ivan Kruglov, Alexey Yanilkin, Artem Oganov

Functional materials exploration through evolutionary searching and large-scale crystal structure prediction

Graeme M Day, Josh E. Campbell, Chi Y. Cheng

Design of metal-organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening

Yizhi Xu, James Darby, Joseph Marrett, Hatem Titi, Tomislav Friščić, Andrew Morris, Mihails Arhangelskis

CCDCGAN: Deep learning prediction of crystal structures

Hongbin Zhang, Teng Long, Yixuan Zhang, Nuno Fortunato, Chen Shen, Oliver Gutfleisch

Computational design and prediction of solid-state properties of metal-organic frameworks

Mihails Arhangelskis, Yizhi Xu, James P. Darby, Novendra Novendra, Joseph M. Marrett, Athanassios D. Katsenis, Hatem M. Titi, Andrew J. Morris, Tomislav Friščić, Alexandra Navrotsky

Computational search for new high-T_C superconductors based on lanthanoid and actinoid hydrides at moderate pressures

Alexander Kvashnin, Dmitrii Semenok, Ivan Kruglov, Artem Oganov

Introduction to session

Holger Klein, Karla Balzuweit

3D electron diffraction on nanoparticles with a complex structure.

Mauro Gemmi, Enrico Mugnaioli, Roman Kaiukov, Stefano Toso, Luca De Trizio, Liberato Manna

Reliable structure determination of K-intercalated RuCl₃ nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images

M. Roslova, T. Thersleff, E. Vinokurova, S. Avdoshenko, A. Isaeva

3D-ΔPDF from electron diffraction data

Ella Mara Schmidt, Yasar Krysiak, Paul Benjamin Klar, Lukas Palatinus, Reinhard B. Neder, Andrew L. Goodwin

Electron diffraction for the promotion of stable and green metal-organic frameworks

Erik Svensson Grape, Tania Hidalgo, Patricia Horcajada, Ilich A. Ibarra, A. Ken Inge

Crystal structure of the Al₇₈Mn_17.5Pt_4.5 phase as revealed by electron crystallography

Louisa Meshi, Rimon Tamari, Benjamin Grushko

Introduction to session

John Richard Helliwell, Selina Lea Sophie Storm

Next-generation Automation and Remote-access Crystallography

Aina Cohen

Strength in Numbers: Exploiting the space between single crystal oscillation and serial femtosecond crystallography

Danny Axford, Sam Horrell, Robin Leslie Owen

Towards High-Throughput Autonomous Infrared Spectromicroscopy

Petrus Zwart, Liang Chen, Marcus Noack, Steven Lee, Patricia Valdespino Castillo, Hoi-Ying Holman

Strategy in the age of 360° sweeps

Andreas Förster, Marcus Müller, Clemens Schulze-Briese

Exploring the mechanism of elastically flexible crystals by automatic analysis

Amy Jayne Thompson, Jason Price, Kate Smith, Jack Clegg

Finding the optimal resolution cutoff with PAIREF

Martin Malý, Kay Diederichs, Jan Stránský, Kristýna Adámková, Tereza Skálová, Jan Dohnálek, Petr Kolenko

Introduction to session

Andrea Ienco, Helen Maynard-Casely

Humanising science to reach new audience

Delphine CHENEVIER

Using social media to make crystallography accessible

Rhiannon Morris

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

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

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

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

Paolo Pio Mazzeo

Introduction to session

Marc de Boissieu, Yasushi Ishii

An-Pang Tsai: an exceptional career from quasicrystals to catalysis

Marc de Boissieu

Structure of Tsai-type icosahedral quasicrystals

Hiroyuki Takakura

Heritage from Professor An Pang Tsai to the research field of metallic catalysis materials

Satoshi KAMEOKA

An Pang Tsai – a chemist

Yuri Grin

Epitaxial Thin Films on Tsai-type Quasicrystals

Hem Raj Sharma, Sam Coates, Sanger Hars, Ronan McGrath

An-Pang Tsai, a scientist, inspirator and friend

Sven Lidin, Julia Maria Hübner

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

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

Arslan B. Mazitov, Artem R. Oganov

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

Matej Badin, Roman Martoňák

Introduction to session

Begoña Heras, Anton V. Zavialov

Understanding viral host interactions that modulate nuclear transport and innate immunity

S. Tsimbalyuk, K.M. Smith, M.R. Edwards, J. Batra, T.P. Soares da Costa, D. Aragao, C.F. Basler, J.K. Forwood

Novel targets in old rouges: Integrative structural biology approach for discovery of natural product inhibitors

Vibha Gupta, Monika Antil, Sunita Gupta, Deepali Verma, Juhi Mathur

The structure of the ABC transporter PsaBC shows that bacterial manganese import is achieved by unique architectural features that are conserved across the kingdoms of life.

Stephanie L. Neville, Jennie Sjöhamn, Jacinta A. Watts, Hugo MacDermott-Opeskin, Stephen J. Fairweather, Katherine Ganio, Alex Carey Hulyer, Andrew J. Hayes, Aaron P. McGrath, Tess. R. Malcolm, Mark R. Davies, Norimichi Nomura, Iwata So, Megan L. O’Mara, Christopher A. McDevitt, Megan J. Maher

Uncovering the structures and mechanisms for the largest group of bacterial surface virulence factors.

Jason Paxman, Julieanne Vo, Gabriella Martínez Ortiz, Makrina Totsika, Alvin Lo, Lilian Hor, Santosh Panjikar, Mark Schembri, Begoña Heras

Inhibiting, stabilising and probing the function of the Retromer endosomal trafficking complex through the novel macrocyclic peptides

Kai-En Chen, Qian Guo, Timothy A. Hill, Yi Cui, Amy K. Kendall, Natalya Leneva, Zhe Yang, David P. Fairlie, Hiroaki Suga, Lauren P. Jackson, Rohan D. Teasdale, Toby Passioura, Brett M. Collins

Structural and mechanistic studies on carbapenem-hydrolysing class D serine β-lactamases leading to improved inhibitor design

Clyde Smith, Nichole Stewart, Marta Toth, Sergei Vakulenko

Introduction to session

Bostjan Kobe, Savvas Savvides

Catching fire: inflammatory responses mediated by inflammasomes, caspases, and gasdermins

Zhonghua Liu, Chuanping Wang, Jie Yang, Tsan Sam Xiao

Structure of the activated ROQ1 resistosome directly recognizing the pathogen effector XopQ

Raoul Olivier Martin, Tiancong Qi, Haibo Zhang, Furong Liu, Miles King, Claire Toth, Eva Nogales, Brian Staskawicz

Structural mechanism of NAD+ cleavage by plant TIR domain

Wen Song

The structure of the marsupial γμ T cell receptor defines a third T cell lineage in vertebrates

Kim Morrissey, Marcin Wegrecki, Praveena Thirunavukkarasu, Victoria Hansen, Komagal Sivaraman, Sam Darko, Daniel Douek, Jamie Rossjohn, Robert Miller, Jerome Le Nours

Bacterial lipopolysaccharide recognition by surfactant protein D

Annette K Shrive, Jamie R Littlejohn, Harry M Williams, William Neale, Stacey Collister, Derek Hood, Stefan Oscarson, Jens Madsen, Howard Clark, Trevor J Greenhough

Molecular basis underpinning metabolite-mediated T-cell immunity

Wael Awad, Geraldine Ler, Jeffrey Y. W. Mak, Jérôme Le Nours, James McCluskey, Alexandra J. Corbett, David P. Fairlie, Jamie Rossjohn

Introduction to session

Martin U. Schmidt, Fabia Gozzo

Crystal Structures of Large-Volume Commercial Pharmaceuticals

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

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

Kenneth D. M. Harris

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

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

Hidehiro Uekusa, Akiko Egami, Hironaga Oyama, Akiko Sekine

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

Difficult structures of organic molecules and how to solve them

Marcus Müller, Dubravka Sisak Jung

Introduction to session

Anna Maria Makal, Chérif F. Matta

Beyond multipolar pseudoatom transferability: accounting for intermolecular polarization effects in protein-ligand complexes.

Theo Leduc, Christian Jelsch, Benoit Guillot

Using advanced X-ray and neutron diffraction techniques in single molecule magnets research

Jacob Overgaard, Emil Damgaard-Møller, Lennard Krause, Iurii Kibalin, Emil Andreasen Klahn

Use of transferrable multipoles to extend the range of X-ray charge density study to variable-temperature and high pressure

Krešimir Molčanov, Valentina Milašinović, Anna Krawczuk, Nikita Bogdanov, Boris Zahkarov, Elena Boldyreva, Christian Jelsch

NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules

Erna Katharina Wieduwilt, Rubén Laplaza, Giovanni Macetti, David Arias-Olivares, Francesca Peccati, Julia Contreras-García, Alessandro Genoni

Organic eutectics: characterization, microstructural evolution, and properties.

Titas Pramanik, Ashish Anand, Janaky Sunil, Anjana Joseph, Chandrabhas Narayana, Somnath Dutta, Tayur N. Guru Row

Strength and nature of host-guest interactions in metal-organic frameworks from a quantum chemical perspective

Michelle Ernst, Ganna Gryn'ova

Introduction to session

Angiolina Comotti, Ryotaro Matsuda

Crystal Engineering of Ultramicroporous Materials

Michael John Zaworotko

The role of noncovalent interactions in the properties of porous compounds

Catharine Esterhuysen

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

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

Soumya Mukherjee, Michael J. Zaworotko

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

Charl Bezuidenhout, Jacopo Perego, Silvia Bracco, Piero Sozzani

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

Stephanie Terruzzi, Rebecca Vismara, Simona Galli, Valentina Colombo

Introduction to session

Chris Ling, Philip Lightfoot

Uncovering hidden complexity in oxygen deficient perovskites

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann

Understanding the thermal expansion in layered perovskite chalcogenides

James M. Rondinelli

Octahedral tilting in Prussian blue analogues

Hanna L. B. Boström, William R. Brant, Anthony E. Phillips

Evidence for pressure induced ‘morphotropic’, octahedral tilt and ‘reentrant’ ferroelectric transitions in (Pb_0.5Bi_0.5)(Ti_0.5Fe_0.5)O₃

Pragya Singh, Chandan Upadhyay, Zuzana KonÔpková, Hanns-Peter Liermann, Dhananjai Pandey

In situ imaging of ferroelastic domain dynamics in CsPbBr3 perovskite nanowires by nanofocused scanning X‑ray diffraction

Lucas Atila Bernardes Marçal, Eitan Oksenberg, Dmitry Dzhigaev, Susanna Hammarberg, Amnon Rothman, Alexander Björling, Eva Unger, Anders Mikkelsen, Ernesto Joselevich, Jesper Wallentin

Unraveling the mysterious intermediate state in Zr-rich PbZr_1-xTi_xO₃

Nan Zhang, Zheyi An, Marek Pasciak, Hiroko Yokota, Mike Glazer, Zuo-Guang Ye

Introduction to session

Mariusz Jaskolski, Anthony Linden

Celebrating the 50^th Anniversary of the Protein Data Bank – Prepublication Peer Review and Validation of Small-Molecule Ligands Bound to Proteins and Nucleic Acids

Stephen K. Burley

Data scrutiny in IUCr journals

Brian McMahon

Crystallographic review - perspectives from a chemical structural database

Suzanna Ward, Natalie Johnson, Matthew Lightfoot

How not to publish structural results

Alexander Wlodawer

Evolution of macromolecular model quality

Dariusz Brzezinski, Zbigniew Dauter, Wladek Minor, Mariusz Jaskolski

EMDA - Tools for cryoEM map validation

Rangana Sanjeewa Warshamanage

MStruct - software for MicroStructure analysis by powder diffraction

Zdeněk Matěj, Milan Dopita

Advanced tools for charge density refinement/modelling with MoProSuite

Christian Jelsch, Benoit Guillot

Software tools for flexibility and symmetry analysis of macromolecules

Sergei Grudinin

Introduction to session

David Babonneau, Baerbel Krause

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

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

Growth studies of thin films with total scattering in real time

Martin Roelsgaard, Ann-Christin Dippel, Bo Brummerstedt Iversen

Poster session abstracts

Radomír Kužel

Exploiting new generation ab initio and homology models from databases for MR

Adam J Simpkin, Jens M H Thomas, Ronan M Keegan, Daniel J Rigden

The analysis of CH-π interaction in protein–carbohydrate binding

Josef Houser, Stanislav Kozmon, Deepti Mishra, Zuzana Hammerova, Michaela Wimmerova, Jaroslav Koca

On the role of CO…CO interactions in the classification of beta-turns.

Consiglia Tedesco, Nancy D'Arminio, Valentina Ruggiero, Giovanni Pierri, Anna Marabotti

Structural Characterization of missense mutation identified in BRCA2 using Comparative Biophysical and Dynamics Studies

Mudassar Ali Khan, Mohd. Quadir Siddiqui, Ashok K Varma

De novo detection of symmetry in cryo-EM density maps

Michal Tykač, Jiří Černý, Garib N. Murshudov

PISACov: Expanding jsPISA with evolutionary covariance data to better determine protein quaternary state from a crystal structure

José Javier Burgos-Mármol, Ronan M. Keegan, Eugene Krissinel, Daniel J. Rigden

PDBe-KB: a community-driven resource for structural and functional annotations

Mihaly Varadi, PDBe-KB Consortium

EvoDock: Optimization of protein-ligand binding interfaces

Maximilian Edich, Marcel Friedrichs

Effects of mutations in the NMDA receptor GluN1 subunit on binding and dynamics: a computational approach

Zheng Chen, W. Bret Church, Karine Bastard, Anthony P. Duff, Thomas Balle

Base pairs and their higher order structures

Małgorzata Cabaj, Paulina Dominiak

The rotag library: generating protein structure-specific side-chain rotamer libraries

Algirdas Grybauskas, Saulius Gražulis

Patterson positivity combined with statistical matching can estimate unobserved intensities

Anders Kadziola

How the point mutation of NPC1 can affect the cholesterol transport efficiency : Molecular dynamics study

HYEJIN YOON, Soonmin Jang, Hyunah Jeong, Hyung Ho Lee

Modeling large protein structures as graphs for automated analysis of their topology

Jan Niclas Wolf, Mariella Zunker, Jörg Ackermann, Ina Koch

Investigation of Furin inhibition to block SARS-CoV-2 spike protein cleavage and Structural stability via molecular docking and molecular dynamics simulations

Jaganathan Ramakrishnan, Archana Chinnamadhu, Kumaradhas Poomani

The first hydration layer around biomolecules is site-specific

Lada Biedermannová, Bohdan Schneider

Probing Protein Structures in Solution by Molecular Dynamics Simulation and Small-Angle X-ray Scattering

Hsiao-Ching Yang, Shang-Wei Lin, Yung-Chi Ge, Ming-Yi Huang, Cheng-Han Yang, Wei-Min Liu, Anthony P. Duff, Chun-Ming Wu, Yi-Kang Lan, An-Chung Su, Yi-Qi Yeh, U-Ser Jeng, Pi-Tai Chou

Poster session abstracts

Radomír Kužel

Fragment Based Drug Discovery of SARS-CoV-2 Main Protease

Weixiao Song, Sen Li, AhWing Edith Chan, Alun Coker

Repurposing an ancient protein core structure: structural studies on FmtA, a novel esterase of Staphylococcus aureus

vikram Dalal, Pramod Kumar, Gaddy Rakhaminov, Aneela Qamar, Xin Fan, Howard Hunter, Shailly Tomar, Dasantila Golemi-Kotra, Pravindra Kumar

Studies of LysSi3, a Gram-negative targeting endolysin with broad bactericidal activity.

Tatyana Prudnikova, Daria V Vasina, Dmitry Loginov, Ivana Kuta Smatanova

Structural insight into the degradation selectivity of C2H2 zinc finger by thalidomide metabolite

Hirotake Furihata, Satoshi Yamanaka, Toshiaki Honda, Norio Shibata, Masaru Tanokura, Tatsuya Sawasaki, Takuya Miyakawa

Structure determination of the motor domain of centromere associated protein E

Asuka Shibuya, Naohisa Ogo, Jun-ichi Sawada, Akira Asai, Hideshi Yokoyama

Structural studies towards the development of an oral main protease (Mpro) inhibitor to treat SARS-CoV-2 infection

Joanne Lemieux, Muhammad Bashir Khan, Arutyunova Arutyunova, Jimmy Lu, James Nieman, D. Lorne Tyrrell, Howard S Young

Poster session abstracts

Radomír Kužel

Machine Learning on Experimental Crystal Structures to parametrize Models of the Gibbs Energy in Computational Crystallography

Detlef WM Hofmann, Liudmila LN Kuleshova

Predicting the packing behaviour of porous organic cages

Emma Helen Wolpert, Kim E Jelfs

Come for the drug, stay for the solvent!

Ioana Sovago, Peter Wood

Structural characterization of Cu-tpy-nucleotide ternary complexes

Suma Dilipkumar, Nethaji Munirathinam

CSP: Paracetamol via Grid Search & PSO

Milan Kočí

Poster session abstracts

Radomír Kužel

Combined structural and spectroscopic investigations of a series of photo- and thermoswitchable trinitrocobalt(III) coordination compounds in the solid state

Krystyna A. Deresz, Sylwia E. Kutniewska, Radosław Kamiński, Katarzyna N. Jarzembska

Structural characterization and cation distribution of Cr³⁺ substituted cobalt ferrite

M.A. Islam, M.Z. Ahsan, F.A. Khan

Strain analysis of SiNWs-GQDs core-shell heterostructures

Cosmin Romanitan, Pericle Varasteanu, Antonio Radoi, Cristina Pachiu, Iuliana Mihalache

Resolution of ferrocene and deuterated ferrocene conformations using dynamic vibrational IR spectroscopy

Nicholas Thien Tam Tran, Ryan McEvey Trevorah, Christopher Thomas Chantler, Dominique Appadoo, Feng Wang

MBE growth Monitoring of a single GaAs nanowire by in-situ X-ray nano-diffraction

Ullrich Pietsch, Sayad Mohammad Mostavi Kashani, Jonas Vogel, Arman Davtyan, Danial Bahrami, Ludwig Feigl, Julian Jakob, Philipp Schroth, Tilo Baumbach, Vladimir G. Dubrovskii

Controlled tuning of atomistic structure in functional materials by acoustic standing waves and electric fields

Christian Ludt, Elena Ovchinikova, Anton Kulikov, Dimitri Novikov, Dirk Meyer, Matthias Zschornak

Structure and luminescent properties of KGd_1−xEu_x(MoO₄)₂ (0≤x≤1)

Svetlana M. Posokhova, Dina V. Deyneko, Bogdan I. Lazoryak, Vladimir A. Morozov

Catalytic development and medical application of transition metal complexes (Re, Co, Cu) containing novel Salicylidene Schiff bases

Hannah van Dyk, Frederick Jacobus Francois Jacobs, Alice Brink

Understanding small rhenium molecules kinetically and structurally in a macromolecular setting

Frederick Jacobus Francois Jacobs, Alice Brink

Excitation energy dependent tunable emission in SrZnO₂ nanophosphors

- Manju, Ankush Vij, Anup Thakur

Photocrystallographic studies of novel nickel (II) nitro complex supplemented by IR spectroscopy and multi-temperature XRD experiments

Patryk Borowski, Sylwia Ewa Kutniewska, Radosław Kamiński, Adam Krówczyński, Dominik Schaniel, Katarzyna Natalia Jarzembska

Hybrid halobismuthates: structure and optical properties

Petr A. Buikin, Vitalii Yu. Kotov, Alexander A. Korlyukov, Andrey B. Ilyukhin

The Manipulation Of Metal-Metal Bonding Distances By Variation Of The Size Of N-Substituents On PNP Ligand Systems

Christo van Staden, Hendrik Gideon Visser, Marietjie Schutte-Smith

Poster session abstracts

Radomír Kužel

Kinetic and thermodynamic control in assembly of rare-earth cyamelurates

Albina Isbjakowa, Vladimir Chernyshev, Viktor Tafeenko, Leonid Aslanov

High pressure, high temperature crystallography of graphite intercalation compounds

Alexandre Courac

Polystyrene modification by cellulose derivative and organoclay

Lorenci Gjurgjaj, Enida Nushi, Altin Mele, Ardita Mele, Dorina Mele, Igli Qoshja

SYNTHESIS, STRUCTURAL STUDY, BIOLOGICAL AND NLO PROPERTIES OF THREE NEW HYBRID COMPOUNDS OF DAPSONE

Amani Hind Benahsene, Lamia Bendjeddou, Rokaya Henchiri, Nasreddine Ennaceur, Samia Zaout

Synthesis and Characterization of ZnMgMOF-74

Juliana Assunção Pereira de Figueiredo, Gabriel Galvani, João Alves, Laise Amorim, Maximiliano Zapata, Carlos Pinheiro

Crystallographic Aspects of the Propanoate Salts

Jan Fábry, Erika Samolová

Kinetics in the gas adsorption process of porous coordination polymers by time-resolved X-ray powder diffraction measurement

Hirotaka Ashitani, Shogo Kawaguchi, Hiroki Ishibashi, Kenichi Otake, Susumu Kitagawa, Yoshiki Kubota

Multi-interactive coordination network featuring a ligand with topologically isolated p-orbitals

Yuki Wada, Hiroyoshi Ohtsu, Pavel M Usov, Masaki Kawano

Large pore isoreticular MOFs as tunable nanoreactors

Christophe M.L. Vande Velde, Rosa Fucci, Pegie Cool

Nalidixic acid-Ca(II) derivatives: discrete complexes and metal-organic frameworks

Vania Andre, Paula C. Alves, Catarina Bravo, Juliana Mota

Multifunctional MOFs Based on Imidazoletricarboxylic Acid for Gas Adsorption, Sensing and Catalysis

Anantharaman Ganapathi

Fluorination and co-doping of ZIF-8 by ball mill grinding for efficient oxygen reduction electrocatalysis

Max Rautenberg, Marius Gernhard, Christina Roth, Franziska Emmerling

Controlling nanoparticle synthesis derived from bimetallicmetal-organic frameworks

Zhihengyu Chen, Zhijie Chen, Omar Farha, Karena W. Chapman

Poster session abstracts

Radomír Kužel

Recognition of domain patterns using high-resolution single crystal X-ray diffraction

Semën Gorfman

Suppression mechanism of the ferroelectric polarization in multiferroic tetragonal perovskiteSr_1/2Ba_1/2MnO₃

Daisuke Okuyama, Kunihiko Yamauchi, Hideaki Sakai, Yasujiro Taguchi, Yoshinori Tokura, Kunihisa Sugimoto, Taku J Sato, Tamio Oguchi

Distortion mode anomalies at T_MIT = T_Nin bulk PrNiO₃

Y. Maximilian Klein, Dariusz. J. Gawryluk, Tian Shang, Denis Sheptyakov, Vladimir Pomjakushin, Lukas Keller, Nicola Casati, Philippe Lacorre, Maria T. Fernández-Díaz, Juan Rodríguez-Carvajal, Marisa Medarde

Thermoelastic instabilities in rare-earth perovskites REScO₃ (RE = Nd, Sm, Tb, Dy)

Christian Hirschle, Jürgen Schreuer, Steffen Ganschow, Isabelle Schulze-Jonack

Heterovalent doping of a 1D hybrid pseudo-perovskite: B site vacancy and short-range order

Candida Pipitone, Francesco Giannici, Antonino Martorana, Antonietta Guagliardi, Gonzalo García-Espejo, Norberto Masciocchi

Structure of the RNiO₃ single crystals (R = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu)

Dariusz Jakub Gawryluk, Yannick Maximilian Klein, Mirosław Kozłowski, Philippe Lacorre, Anthony Linden, Marisa Medarde

The magnetic-structural relationships of [CuX₆]^4- [X = Cl^-or Br^-] perovskites containing n-carboxyalkylammonium cations of various chain lengths

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Halide Perovskites – structural systematisation and what we learn from it.

Joachim Breternitz, Susan Schorr

Stoichiometric molecular hydration of interstitial sites in a close-packed ionic lattice

Chris Ling, Frederick Marlton, Alex Brown, Andrey Maljuk, Bernd Büchner, William Lewis, Matthew Sale, Ian Luck

Effect of Bi non-stoichiometry on the crystallographic structure of Na_1/2Bi_1/2TiO₃

Ahmed Gadelmawla, Kevin Riess, Manuel Hinterstein, Kyle Webber, Neamul Khansur

Synthesis, Structure and Simulation of magnetic disorder of doped Copper manganite La_0.65 Ce_0.05 Sr_0.3 Mn_1-x Cu_xO₃

MAROUAN OUMEZZINE

Fascinating structure and physical properties of lead-free hybrid perovskites for multifunctional applications

Seham Kamal Abdel-Aal, Ahmed Sabry Abdel-Rahman, Gabor Bortel, Arron Pekker, Katalin Kamaras, Gyula Faigel

Crystal structure of SrCo_1-xMo_xO_3-δ (0 ≤ x ≤ 1) perovskites obtained under oxidizing and reducing conditions with potential use as electrodes for intermediate-temperature symmetrical solid-oxide fuel cells

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Incommensurate structures of Pb(Zr,Sn)O₃

Marek Paściak, Irena Jankowska-Sumara, Maria Podgórna, Andrzej Majchrowski, Miloš Kopecký, Jiří Kub

Experimental Electron Density Distribution and QTAIM Topological Analysis for the Perovskite Mineral: Sulphohalite – Na₆(SO₄)₂FCl

Agata Wróbel, Roman Gajda, Krzysztof Woźniak

Why the knowledge of the anharmonicity is important for the structural processes that govern the orthorhombic/tetragonal phase transformation in chlorine-substituted MAPbI₃

Götz Schuck, Daniel M. Többens, Tong Sy Tien, Susan Schorr

In situ structure characterization of perovskite-based catalysts

Simone Gallus, Eko Budiyanto, Claudia Weidenthaler

Pulsed-laser deposition of LuFeO₃ – an in-situ x-ray diffraction study

Václav Holý, Lukáš Horák, Sondes Bauer, Adriana Rodrigues, Berkin Nergis, Tilo Baumbach

Poster session abstracts

Radomír Kužel

Use of intermolecular distances from ssNMR in crystal structure determination from powder diffraction data

Jan Rohlíček, Libor Kobera, Michal Hušák, Jiří Brus

Structure determination of soft crystal polymorphs by using prediction technique with powder X-ray diffraction data

Shigeaki Obata, Hitoshi Goto

Easy Automation & More Accurate Analysis with HighScore(Plus) V4.

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Structural characterization of Mg_xCo_3-xP₂O₈ solid solutions

María Angeles Tena, Rafael Mendoza, Camino Trobajo, José R. García, Santiago Garcia-Granda

Poster session abstracts

Radomír Kužel

Ducks in space groups! Students grasping 3D-arrangement of symmetry elements with hands-on models

Nico Graw, Dietmar Stalke

Helping researchers to solve their structures: automation and user guidance in CCP4 Cloud

Oleg Kovalevskiy, Andrey Lebedev, Eugene Krissinel

The Argentinian Crystal Growing Contest and other educational activities in Argentina during the COVID-19 pandemic

Sebastián Klinke, Valeria Cintia Fuertes, Vanina Gisela Franco, Clarisa Ester Alvarez, Diego Germán Lamas

Alarm sounded for lack of bringing and building crystallography in Ethiopia

Alebel Nibret Belay

AsCA 2022 - 17th Conference of the Asian Crystallographic Association in Korea

Kyeong Kyu Kim, Sangho Lee, Changsuk Oh

University remote teaching in crystal chemistry during the COVID-19 pandemic: positive and negative aspects

Olga V. Grineva

Crystal forms in pharmaceutical applications: Olanzapine, a gift to crystal chemistry that keeps on giving

Susan Reutzel-Edens, Rajni Bhardwaj

Diffraction from aperiodic crystals: the state of the art

Uwe Grimm

The Coronavirus Structural Task Force

Andrea Thorn