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: 28th Mar 2024, 07:56:45pm CET

 
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Session Overview
Date: Saturday, 21/Aug/2021
9:00am - 9:50amKN-34: Fabrication and Characterization of Inhomogeneity-free Polymer Gels
Location: Club A
Session Chair: Marijana Đaković

Mitsushiro Shibayama

 
ID: 404 / KN-34: 1
Plenary and keynote
Invited lecture to session
Keywords: polymer gels. tetra-PEG gel. small angle neutron scattering. random phase approximation

Fabrication and characterization of inhomogeneity-free polymer gels

Mitsuhiro Shibayama1, Xiang Li2, Yui Tsuji2, Masato Ohira2

1Comprehensive Research Organization for Science and Society, Tokai, Japan; 2The University of Tokyo, Kashiwa, Japan

External Resource:
Video Link
 
9:00am - 9:50amKN-35: The Science of Symmetry Breaking
Location: Terrace 2A
Session Chair: Oksana Zaharko

Harold Stokes

 
ID: 1224 / KN-35: 1
Plenary and keynote
Invited lecture to session
Keywords: representation theory, phase transitions

The science of symmetry breaking: A personal journey

Harold T Stokes

Brigham Young University, Provo, United States of America

External Resource:
Video Link
 
9:00am - 9:50amKN-36: Metadata and checkCIF for raw diffraction data in realising ultimate crystallographic objectivity
Location: Terrace 2B
Session Chair: John Richard Helliwell

Loes Kroon-Batenburg

 
ID: 1569 / KN-36: 1
Plenary and keynote
Invited lecture to session
Keywords: raw diffraction data, metadata, FAIR

Metadata and checkCIF for raw diffraction data and their role in realising crystallographic science objectivity

Loes M.J. Kroon-Batenburg

Utrecht University, Utrecht, The Netherlands

External Resource:
Video Link
 
9:50am - 10:20amMorning break 7: Coffee/tea
Location: Exhibition and poster area
10:20am - 12:45pmMS-89: Fragment Screening, LCP, and Automation
Location: Club B
Session Chair: Alice Douangamath
Session Chair: Lisa J. Keefe

Invited: Martin Noble (UK), Kenton Longenecker (USA)

 
10:20am - 10:25am
ID: 1819 / MS-89: 1
Introduction
Oral/poster

Introduction to session

Alice Douangamath, Lisa J. Keefe



10:25am - 10:55am
ID: 1871 / MS-89: 2
All topics
Oral/poster
MS: Fragment screening - 1 project, 100 datasets
Keywords: FBDD, fragments

Fragment-Based Discovery of Orally Efficacious Allosteric Inhibitors of TNF-alpha

Kenton Longenecker

AbbVie, North Chicago, United States of America

External Resource:
Video Link


10:55am - 11:25am
ID: 1571 / MS-89: 3
Biological and macromolecular crystallography
Invited lecture to session
MS: Fragment screening - 1 project, 100 datasets
Keywords: fragment screening; anomalous scattering; protein-protein interaction; phasing

FragLites: a library of small molecules incorporating anomalous scatterers with applications in screening and protein interaction mapping

Martin E M Noble, Jane Endicott, Gemma Davison, Ian Hope, Mathew P Martin, Duncan Miller, Natalie Tatum, Max Temple, Shannon Turberville, James Sanderson, Dan Wood, Mike Waring

Newcastle University, Newcastle upon Tyne, United Kingdom

External Resource:
Video Link


11:25am - 11:45am
ID: 495 / MS-89: 4
Biological and macromolecular crystallography
Oral/poster
MS: Fragment screening - 1 project, 100 datasets, Automation in bio-crystallography: tools, perspectives and applications
Keywords: crystal harvesting; acoustic droplet ejection; crystal mounting; automation; crystallography; microcrystals; high-throughput screening; drug discovery.

Using sound pulses to solve the crystal harvesting bottleneck

Yasmin Samara1, Haley Brennan2, Liam McCarthy3, Mary Bollard4, Denise Laspina3, Jakub Wlodek5, Stefanie Campos6, Ramya Natarajan7, Kazimierz Gofron8, Sean McSweeney8, Alexei Soares8, Ludmila Leroy9

1Universidade Federal de Santa Maria, 97105-900 Santa Maria-RS; 2Department of Biology, College of William and Mary, Williamsburg, VA 23187, USA; 3Department of Biology, Stony Brook University, New York, NY 11794-5215, USA; 4Department of Biology, York College of Pennsylvania, York, PA 17403, USA; 5Department of Computer Science, Stony Brook University, New York, NY 11794-5215, USA; 6Department of Clinical Nutrition, Stony Brook University, New York, NY 11794-5215, USA; 7Department of Biomedical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA; 8Energy Sciences Directorate, NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000 USA; 9Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte-MG, Brazil

External Resource:
Video Link


11:45am - 12:05pm
ID: 1031 / MS-89: 5
Biological and macromolecular crystallography
Oral/poster
MS: Fragment screening - 1 project, 100 datasets
Keywords: Lipidic cubic phase, Membrane proteins, Serial Crystallography, Fragment screening

High throughput approach to prepare high-density microcrystals in lipidic cubic phase for serial crystallography and fragment screening

Isabel Moraes1, Danny Axford2, Agata Butryn2, Pierre Aller2, Tristan Kwan1, Peter J Judge3

1National Physical Laboratory, Teddington, UK; 2Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK; 3Biochemistry Department, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK

External Resource:
Video Link


12:05pm - 12:25pm
ID: 1340 / MS-89: 6
All topics
Oral/poster
MS: Fragment screening - 1 project, 100 datasets, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation
Keywords: Oxireductase, fragment-based drug discovery, antibacterials, drug resistance, protein dynamics

Fragment-based development of bacterial DsbA inhibitors as novel anti-virulence agents

Geqing Wang1, Wesam Alwan2, Matthew Bentley2, Biswaranjan Mohanty2, Bradley Doak2, Rabeb Dhouib3, Makrina Totsika3, Benvenuto Capuano2, Peter Scammells2, Jennifer Martin4, Martin Scanlon2, Begoña Heras1

1Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia; 2Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC, 3052, Australia; 3Institute of Health and Biomedical Innovation, Queensland University of Technology, Kelvin Grove, QLD, 4059; 4Griffith Institute for Drug Discovery, Griffith University, Nathan, QLD, 4111, Australia

External Resource:
Video Link


12:25pm - 12:45pm
ID: 864 / MS-89: 7
Biological and macromolecular crystallography
Oral/poster
MS: Fragment screening - 1 project, 100 datasets
Keywords: crystallographic fragment screening, compound library, structure-based drug design

Efficiently from Library to Hit – Crystallographic Fragment Screening in Berlin via Structurally Diverse Compound Libraries

Jan Wollenhaupt1, Tatjana Barthel1, Alexander Metz2, Gustavo M.A. Lima3, Dirk Wallacher4, Elmir Jagudin3, Tobias Krojer3, Christian G. Feiler1, Uwe Mueller1, Gerhard Klebe2, Manfred S. Weiss1

1Helmholtz-Zentrum Berlin, Macromolecular Crystallography; 22 Philipps-Universität Marburg, Institute of Pharmaceutical Chemistry, Drug Design Group; 3MAX IV Laboratory, BioMAX; 4Helmholtz-Zentrum Berlin, Department Sample Environment

External Resource:
Video Link
 
10:20am - 12:45pmMS-90: Structure solution and poorly crystalline materials
Location: Terrace 2A
Session Chair: Angela Altomare

Invited: Martin Schmidt (Germany), Katharine Page (USA)

 
10:20am - 10:25am
ID: 1820 / MS-90: 1
Introduction
Oral/poster

Introduction to session

Angela Altomare



10:25am - 10:55am
ID: 622 / MS-90: 2
All topics
Invited lecture to session
MS: Structure solution and poorly crystalline materials
Keywords: Structure determination from powder data, organic compounds, wrong crystal structures, Rietveld refinement, pair-distribution function refinement

Wrong organic crystal structures solved and refined from powder data

Martin U. Schmidt, Viktoria Gramakov, Carina Schlesinger, Lukas Tapmeyer

Goethe Universitaet, Frankfurt am Main, Germany

External Resource:
Video Link


10:55am - 11:25am
ID: 1300 / MS-90: 3
Materials and minerals
Invited lecture to session
MS: Structure solution and poorly crystalline materials
Keywords: x-ray diffraction, neutron diffraction, pair distribution function, catalysts, complex oxides

Probing Chemical Short-range Order and other Nanoscale Motifs in the Solid State

Katharine Page

University of Tennessee, Knoxville, United States of America

External Resource:
Video Link


11:25am - 11:45am
ID: 926 / MS-90: 4
Materials and minerals
Oral/poster
MS: Structure solution and poorly crystalline materials, Nanocrystalline materials, Disordered materials: spectroscopic and scattering techniques
Keywords: Multiscale structures, polymers and fibrous materials, combined SAXS and WAXD

Multiscale structural decoding of fibrous materials by SAXS and WAXD

Antonia Neels, Alex Dommann, Anjani Maurya

Empa, Materials Science and Technology

External Resource:
Video Link


11:45am - 12:05pm
ID: 1309 / MS-90: 5
All topics
Oral/poster
MS: Structure solution and poorly crystalline materials, Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Keywords: macromolecule, polymer, SAXS, XAFS, amorphous

Polarized resonant soft X-ray scattering measurements in polymer-grafted nanoparticles

Dean DeLongchamp

National Institute of Standards and Technology, Gaithersburg, United States of America

External Resource:
Video Link


12:05pm - 12:25pm
ID: 1034 / MS-90: 6
Materials and minerals
Oral/poster
MS: Materials for energy conversion and storage, Structure solution and poorly crystalline materials, Disordered materials: spectroscopic and scattering techniques
Posters only: Structure and phase transitions in advanced materials
Keywords: liquid crystals; fluctuation scattering; disorder

Understanding Order and Correlation in Liquid Crystals by Fluctuation Scattering

Jack Binns1, Patick Adams1, Cameron M. Kewish2,3, Tamar L. Greaves1, Andrew V. Martin1

1RMIT University, Melbourne, Australia; 2Australian Nuclear Science and Technology Organisation, Australian Synchrotron, Australia; 3La Trobe Institute for Molecular Science, La Trobe University, Australia

External Resource:
Video Link


12:25pm - 12:45pm
ID: 1084 / MS-90: 7
All topics
Oral/poster
MS: Structural bioinformatics, Novel techniques and insights into in vitro and in situ crystallisation for X-ray and electron diffraction, Solution scattering and combined techniques for biological systems, including component dynamics system, Structure solution and poorly crystalline materials, Total scattering, Matter at extreme conditions at SR and XFEL: complementarity of spectroscopy and diffraction, New applications of coherent scattering, 4th generation SR and XFEL Facilities, Disordered materials: spectroscopic and scattering techniques
Posters only: Physical and fundamental crystallography (if it does not fit to any specific topics), Materials and minerals (if it does not fit to any specific topics), Methods, instrumentation (if it does not fit to any specific topics), Theory, computation, modeling, data, standards (if it does not fit to any specific topics)
Keywords: Fluctuation Scattering, XFEL, Novel Method

Using the Pair Angle Distribution Function for Analysing Protein Structure

Patrick Leslie Raphael Adams, Jack Binns, Tamar L. Greaves, Andrew V Martin

RMIT Univeristy, Melbourne, Australia

External Resource:
Video Link
 
10:20am - 12:45pmMS-91: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Location: Club C
Session Chair: Mitsuhiro Shibayama
Session Chair: Jrjeng Ruan

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

 
10:20am - 10:25am
ID: 1821 / MS-91: 1
Introduction
Oral/poster

Introduction to session

Mitsuhiro Shibayama, Jrjeng Ruan



10:25am - 10:55am
ID: 1619 / MS-91: 2
Methods and instruments
Invited lecture to session
MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Keywords: stretch-blow molding; WS2NT; flow-induced crystallization; microdiffraction; SAXS/WAXS

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

Caltech, Pasadena, United States of America

External Resource:
Video Link


10:55am - 11:25am
ID: 1392 / MS-91: 3
All topics
Invited lecture to session
MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Keywords: polymer solutions, phase transition, time-resolved small-angle neutron scattering

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

Christine Papadakis1, Bart-Jan Niebuur1, Leonardo Chiappisi2, Florian A. Jung1, Xiaohan Zhang1, Alfons Schulte3

1Technical University of Munich, Garching, Germany; 2Institut Laue-Langevin, Grenoble France; 3University of Central Florida, Orlando FL. U.S.A.

External Resource:
Video Link


11:25am - 11:45am
ID: 1235 / MS-91: 4
All topics
Oral/poster
MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Keywords: Polyelectrolyte, Proton Conductivity, Neutron Reflectivity, Interface

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

Daisuke Kawaguchi1,2, Shigeki Yonemori1, Yudai Ogata1, Noboru Miyata3, Tessei Yoshida3, Tsukasa Miyazaki3, Hiroyuki Aoki4,5, Keiji Tanaka1,2,6

1Department of Applied Chemistry, Kyushu University, Fukuoka, Japan; 2Center for Polymer Interface and Molecular Adhesion Science, Kyushu University, Japan; 3Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society, Tokai, Japan; 4Materials and Life Science Division, J-PARC Center, Japan Atomic Energy Agency, Tokai, Japan; 5Institute of Materials Structure Science, High Energy Accelerator Research Organization, Tokai, Japan; 6International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka, Japan

External Resource:
Video Link


11:45am - 12:05pm
ID: 910 / MS-91: 5
All topics
Oral/poster
MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), Total scattering, Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Keywords: in-situ, metal-organic frameworks, XPDF, crystallisation, metal cluster

Exploring the formation of Hf metal-organic frameworks

Francesca Catherine Firth1, Michael Gaultois2, Yue Wu2, Joshua Stratford3, Dean Keeble4, Clare Grey1, Matthew Cliffe5

1Department of Chemistry, University of Cambridge, United Kingdom; 2Department of Chemistry, University of Liverpool, UK; 3School of Chemistry, University of Birmingham, UK; 4Diamond Light Source, Harwell Campus, UK; 5School of Chemistry, University of Nottingham, Nottingham, United Kingdom

External Resource:
Video Link


12:05pm - 12:25pm
ID: 1231 / MS-91: 6
All topics
Oral/poster
MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Keywords: small-angle scattering, inverse scattering problem, spinodal decomposition, droplets

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

Che-Min Chou1, Wei-Tsung Chuang1, Po-Da Hong2

1National Synchrotron RadiationResearch Center (NSRRC), Hsinchu, Taiwan; 2Department of Materials Science and Engineering, National Taiwan University of Science and Technology, Taipei, 10607, Taiwan

External Resource:
Video Link


12:25pm - 12:45pm
ID: 1262 / MS-91: 7
All topics
Oral/poster
MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Keywords: SAXS, PEGylated liposomes, membrane structure, drug delivery

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

Chun-jen Su

National Synchrotron Radiation Research Center, Hsinchu, Taiwan

External Resource:
Video Link
 
10:20am - 12:45pmMS-92 (34b): Structural biology of enzymes, mechanism and regulation II
Location: Club A
Session Chair: Mirjam Czjzek
 
10:20am - 10:50am
ID: 1274 / MS-92 (34b): 1
Biological and macromolecular crystallography
Invited lecture to session
MS: Structural biology of enzymes, mechanism and regulation
Keywords: transposase enzymes; protein-DNA complex; antibiotic resistance transfer; crystal structure and cryoEM

Structural insights into the transposition of antibiotic resistance

Georgy Smyshlyaev1,2,3, Buse Isbilir1,2, Carlos Rojas-Cordova1,2, Anna Rubio-Cosials1, Lotte Lambertsen1, Alex Bateman3, Orsolya Barabas1,2

1University of Geneva, Geneva, Switzerland; 2Structural and Computational Biology Unit, European Molecular Biology Laboratory, Heidelberg, Germany; 3European Bioinformatics Institute, European Molecular Biology Laboratory, Hinxton, UK

External Resource:
Video Link


10:50am - 11:20am
ID: 1360 / MS-92 (34b): 2
Biological and macromolecular crystallography
Oral/poster
MS: Nucleic acids and protein - nuclear acid interactions, Structural biology of enzymes, mechanism and regulation
Keywords: DNA methyltransferase, N6 adenine methylation

Extraordinary Structures of Orphan Methyltransferases with Their Substrate DNA

John Horton, Jujun Zhou, Clayton Woodcock, Xing Zhang, Xiaodong Cheng

Department of Epigenetics and Molecular Carcinogenesis, The University of Texas -M.D. Anderson Cancer Center, Houston TX, USA

External Resource:
Video Link


11:20am - 11:40am
ID: 1313 / MS-92 (34b): 3
Biological and macromolecular crystallography
Oral/poster
MS: Structural biology of receptors, signaling and membrane proteins
Keywords: pseudokinase, glutamylation, Legionella, effectors, SidJ

Structural and mechanistic basis for protein glutamylation by the kinase fold

Diana R. Tomchick1, Miles H. Black1, Adam Osinski1, Krzysztof Pawłowski2, Marcin Gradowski2, Zhe Chen1, Yang Li1, Kelly A. Servage1, Vincent S. Tagliabracci1

1UT Southwestern Medical Center, Dallas, United States of America; 2Warsaw University of Life Sciences, Warsaw, Poland

External Resource:
Video Link


11:40am - 12:00pm
ID: 847 / MS-92 (34b): 4
Biological and macromolecular crystallography
Oral/poster
MS: Structural biology of enzymes, mechanism and regulation
Posters only: General (if it does not fit to any specific topics nor areas)
Keywords: ATP hydrolysis; crystal structures; helicase; MD simulation; TBEV

Mechanism of RNA stimulated ATP hydrolysis by tick-borne encephalitis virus NS3 helicase

Paulina Duhita Anindita, Pavel Grinkevich, Marco Halbeisen, Roman Tuma, Zdenek Franta

Faculty of Science, University of South Bohemia, Ceske Budejovice, Czech Republic

External Resource:
Video Link


12:00pm - 12:20pm
ID: 165 / MS-92 (34b): 5
Biological and macromolecular crystallography
Oral/poster
MS: Structural biology of enzymes, mechanism and regulation
Keywords: Denitrification, pathogenic infection, Neisseria meningitidis; monomer-dimer transition, enzyme activity;

Quinol-dependent Nitric Oxide Reductases are dimers in cryoEM structures

Samar Hasnain

University of Liverpool, Liverpool, United Kingdom

External Resource:
Video Link


12:20pm - 12:40pm
ID: 1132 / MS-92 (34b): 6
All topics
Oral/poster
MS: Structural biology of enzymes, mechanism and regulation
Keywords: Difference density maps; Extrapolated structure factors; Time-resolved crystallography

Interactive GUI for the calculation of Fobs-Fobs electron density difference maps and extrapolated structure factors based on the cctbx toolbox

Elke De Zitter1, Nicolas Coquelle2, Thomas Barends3, Jacques-Philippe Colletier1

1Institut de Biologie Structurale, Université de Grenoble Alpes, CEA, CNRS, 38044 Grenoble, France; 2Institut Laue-Langevin, 38044 Grenoble, France; 3Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, 69120 Heidelberg, Germany

External Resource:
Video Link
 
10:20am - 12:45pmMS-93: Non-covalent interactions in crystal engineering I
Location: Terrace 2B
Session Chair: Giuseppe Resnati
Session Chair: Petra Bombicz

Invited: Deepak Chopra (India), Karah Knope (USA)

 
10:20am - 10:25am
ID: 1822 / MS-93: 1
Introduction
Oral/poster

Introduction to session

Giuseppe Resnati, Petra Bombicz



10:25am - 10:55am
ID: 175 / MS-93: 2
Chemical crystallography, crystal structures
Invited lecture to session
MS: Non-covalent interactions in crystal engineering
Keywords: intermolecular interactions, electron density analysis, electrostatic potential, ebselen derivative, fluoroanil.

Understanding s- and π-hole centered interactions in crystals from electron density analysis

Deepak Chopra

IISER Bhopal, Bhopal, India

External Resource:
Video Link


10:55am - 11:25am
ID: 1323 / MS-93: 3
All topics
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: structural chemistry, actinides

Harnessing non-covalent interactions towards the isolation of novel actinide structural units

Karah E Knope

Georgetown University, Washington, United States of America

External Resource:
Video Link


11:25am - 11:45am
ID: 500 / MS-93: 4
Bursary application
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: stacking interactions, chelate rings, CSD, CCSD(T)/CBS, electrostatic potentials

Stacking interactions of chelate rings of transition metal complexes

Dušan P. Malenov, Snežana D. Zarić

University of Belgrade - Faculty of Chemistry, Belgrade, Serbia

Bibliography
Book chapters:
1) Dušan P. Malenov, Snežana D. Zarić, Novel Parallel Stacking Interactions of Aromatic Molecules, In QUANTUM NANOSYSTEMS: STRUCTURE, PROPERTIES AND INTERACTIONS (2014) 355-383; ISBN: 978-1-926895-90-1; Apple Academics, Ontario-New Jersey, Canada-USA.
2) Dušan P. Malenov, Snežana D. Zarić, Parallel Interactions of Aromatic Molecules at Large Horizontal Displacements, In NON-COVALENT INTERACTIONS IN THE SYNTHESIS AND DESIGN OF NEW COMPOUNDS (2016) 241-260; ISBN: 978-1-119-10989-1; Wiley, New Jersey, USA.
3) Dušan P. Malenov, Ivana S. Antonijević, Snežana D. Zarić, Large Horizontal Displacements of Benzene-Benzene Stacking Interactions in Co-crystals, In MULTI-COMPONENT CRYSTALS: SYNTHESIS, CONCEPTS, FUNCTION (2017) 255-271; ISBN: 978-3-11-046495-5; De Gruyter, Berlin, Germany.

Papers in scientific journals:
1) Dušan P. Malenov, Goran V. Janjić, Dušan Ž. Veljković, Snežana D. Zarić, Mutual influence of parallel, CH/O, OH/π and lone pair/π interactions in water/benzene/water system, Computational and Theoretical Chemistry 1018 (2013) 59-65.
2) Dušan P. Malenov, Dragan B. Ninković, Dušan N. Sredojević, Snežana D. Zarić, Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential Energy Curves, ChemPhysChem 15 (2014) 2458-2461.
3) Dušan P. Malenov, Dragan B. Ninković, Snežana D. Zarić, Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?, ChemPhysChem 16 (2015) 761-768.
4) Dušan P. Malenov, Jovan Lj. Dragelj, Goran V. Janjić, Snežana D. Zarić, Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements, Crystal Growth and Design 16 (2016) 4169-4172.
5) Dušan P. Malenov, Snežana D. Zarić, Parallel Interactions of Aromatic and Heteroaromatic Molecules, Hemijska Industrija 70 (2016) 649-659.
6) Dušan P. Malenov, Goran V. Janjić, Vesna B. Medaković, Michael B. Hall, Snežana D. Zarić, Noncovalent Bonding: Stacking Interactions of Chelate Rings of Transition Metal Complexes, Coordination Chemistry Reviews 345 (2017) 318-341.
7) Dragan B. Ninković, Dušan P. Malenov, Predrag V. Petrović, Edward N. Brothers, Shuqiang Niu, Michael B. Hall, Milivoj R. Belić, Snežana D. Zarić, Unexpected importance of aromatic-aliphatic and aliphatic side chain-backbone interactions in the stability of amyloids, Chemistry - A European Journal 23 (2017) 11046-11053.
8) Dušan P. Malenov, Michael B. Hall, Snežana D. Zarić, Influence of metal ion on chelate-aryl stacking interactions, International Journal of Quantum Chemistry 118 (2018) e25629.
9) Dušan P. Malenov, Snežana D. Zarić, Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking, Physical Chemistry Chemical Physics 20 (2018) 14053-14060.
10) Dušan P. Malenov, Ivana S. Antonijević, Michael B. Hall, Snežana D. Zarić, Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets, CrystEngComm 20 (2018) 4506-4514.
11) Dušan P. Malenov, Dušan Ž. Veljković, Michael B. Hall, Edward N. Brothers, Snežana D. Zarić, Influence of Chelate Ring Type on Chelate-Chelate and Chelate-Aryl Stacking: The Case of Nickel Bis(Dithiolene), Physical Chemistry Chemical Physics 21 (2019) 1198-1206.
12) Ivana S. Antonijević, Dušan P. Malenov, Michael B. Hall, Snežana D. Zarić, Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations, Acta Crystallographica B75 (2019) 1-7.
13) Dušan P. Malenov, Snežana D. Zarić, Strong stacking interactions of metal-chelate rings are caused by substantial electrostatic component, Dalton Transactions 48 (2019) 6328-6332.
14) Dušan P. Malenov, Andrea J. Aladić, Snežana D. Zarić, Stacking Interactions of Borazine: Important Stacking at Large Horizontal Displacements and Dihydrogen Bonding Governed by Electrostatic Potentials of Borazine, Physical Chemistry Chemical Physics 21 (2019) 24554-24564.
15) Dušan P. Malenov, Snežana D. Zarić, Stacking interactions between ruthenium p-cymene complexes. Combined crystallographic and density functional study, CrystEngComm 21 (2019) 7204-7210. (front cover article)
16) Dušan P. Malenov, Jelena P. Blagojević Filipović, Snežana D. Zarić, Stacking interactions of the methylated cyclopentadienyl ligands in the crystal structures of transition metal complexes, Acta Crystallographica B76 (2019) DOI: 10.1107/S2052520620002206
External Resource:
Video Link


11:45am - 12:05pm
ID: 373 / MS-93: 5
Bursary application
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: sigma-hole interactions, chalcogen bonding, crystal engineering

Activating chalcogen bonding in alkylseleno/alkyltelluro acetylenes: Helical arrangements and crystal engineering strategies

Arun Dhaka1, Olivier Jeannin1, Ie-Rang Jeon1, Emmanuel Aubert2, Enrique Espinosa2, Marc Fourmigué1

1Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226, 35042 Rennes; 2Laboratoire CRM2, UMR CNRS 7036, Institut Jean Barriol, Université de Lorraine, BP 70239, 54506 Vandœuvre-lès-Nancy

Bibliography
1) Chalcogen bonding in crystalline diselenides and selenocyanates: from molecules of pharmaceutical interest to conducting materials
Marc Fourmigué* and Arun Dhaka
Coordination Chemistry Reviews (2020) 403, 2130843.

2) Activating Chalcogen Bonding (ChB) in Alkylseleno/Alkyltelluroacetylenes toward Chalcogen Bonding Directionality
Control
Arun Dhaka, Olivier Jeannin, Ie-Rang Jeon, Emmanuel Aubert, Enrique Espinosa and Marc Fourmigué*
Angew. Chem. Int. Ed. 2020, 59, 23583 –23587.

3) Supramolecular rectangles through directional chalcogen bonding
Arun Dhaka, Olivier Jeannin, Emmanuel Aubert, Enrique Espinosa and Marc Fourmigue*
Chem. Commun., 2021, 57, 4560–4563.

4) Chalcogen Bonding in Co-Crystals: Activation through 1,4-Perfluorophenylene vs. 4,40-Perfluorobiphenylene Cores
Arun Dhaka, Olivier Jeannin, Emmanuel Aubert, Enrique Espinosa and Marc Fourmigue*
Molecules 2021, 26, 4050.
External Resource:
Video Link


12:05pm - 12:25pm
ID: 470 / MS-93: 6
Bursary application
Oral/poster
MS: Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering
Keywords: in situ crystallization, crystal engineering, hydrogen bonds, periodic calculation

Hydrogen bond architecture in a series of allylamine and normal alcohols (C1-C10) cocrystals.

Bernadeta Prus1,2, Roland Boese1, Michał Cyrański1, Janusz Zachara2, Łukasz Dobrzycki1

1University of Warsaw, Warsaw, Poland; 2Warsaw University of Technology, Warsaw. Poland

Bibliography
Patryk Rzepiński, Bernadeta Nowosielska, Michał K. Cyrański, Roland Boese, and Łukasz Dobrzycki, Crystal Growth & Design 2019 19 (8), 4721-4730
DOI: 10.1021/acs.cgd.9b00585
Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine – a structural and computational study
Paweł Socha, Bernadeta Prus, Łukasz Dobrzycki, Roland Boesea, and Michał K. Cyrański
CrystEngComm, Accepted 18 Dec 2020,
DOI: 10.1039/D0CE01585G
External Resource:
Video Link


12:25pm - 12:45pm
ID: 1019 / MS-93: 7
All topics
Oral/poster
MS: Crystal structure prediction, Theory and practice of supramolecular synthons in crystal engineering, Polymorphism and structural transformation of organic crystals from synthesis to characterization, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering
Keywords: crystal structure prediction, solid-form discovery, in-silico methods, eutectic composites, higher-order cocrystals

Expanding the crystal form landscape: emerging computational tools for the discovery of eutectic composites and higher-order cocrystals of organic compounds

Zeinab M. Saeed1, Bhausaheb Dhokale1, Abeer F. Shunnar1, Durga P. Karothu2, Pance Naumov2, Hector H. Hernandez1, Sharmarke Mohamed1

1Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates; 2New York University Abu Dhabi, Abu Dhabi, United Arab Emirates

External Resource:
Video Link
 
10:20am - 12:45pmMS-94: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering
Location: Club D
Session Chair: Igor Huskić
Session Chair: Tomoji Ozeki

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

 
10:20am - 10:25am
ID: 1824 / MS-94: 1
Introduction
Oral/poster

Introduction to session

Igor Huskić, Tomoji Ozeki



10:25am - 10:55am
ID: 150 / MS-94: 2
Chemical crystallography, crystal structures
Invited lecture to session
MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering
Keywords: polyoxometalates, noble metals, catalysis, magnetism, electrochemistry

Discrete polyoxometalates: from geochemistry via crystal engineering to functional materials

Ulrich Kortz

Jacobs University, Bremen, Germany

External Resource:
Video Link


10:55am - 11:25am
ID: 720 / MS-94: 3
Materials and minerals
Invited lecture to session
MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering
Keywords: Organic minerals, Titan, Ethane, Acrylonitrile, Propyne

Exploration of organic minerals on Saturn’s moon Titan

Helen Maynard-Casely1, Rob Hodyss2, Tuan Vu2, Michael Malaska2, Mathieu Choukroun2, Morgan Cable2, Tom Runčevski3

1Australian Nuclear Science and Technology Organisation, Kirrawee DC, Australia; 2NASA Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA, USA; 3Department of Chemistry, Southern Methodist University, Dallas, TX, USA

External Resource:
Video Link


11:25am - 11:45am
ID: 762 / MS-94: 4
Chemical crystallography, crystal structures
Oral/poster
MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering
Keywords: Metallosupramolecules, Polyoxometalate, Crystal Flask

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

Tatsuhiro Kojima, Benny Wahyudianto, Takumi Konno

Osaka University, Osaka, Japan

External Resource:
Video Link


11:45am - 12:05pm
ID: 311 / MS-94: 5
Bursary application
Oral/poster
MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering, Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering
Keywords: Ductility; energy framework; crystal engineering

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

Surojit Bhunia, Chilla Malla Reddy

Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Kolkata, India

Bibliography
1. S. Bhunia, S. Chandel, S. K. Karan, S. Dey, A. Tiwari, S. Das, N. Kumar, R. Chowdhury, S. Mondal, I. Ghosh, A. Mondal, B. B. Khatua, N. Ghosh*, C. M. Reddy* ; Autonomous self-repair in piezoelectric molecular crystals; Science. 2021, 373, 321-327
2. K. Dey, S. Bhunia, H. Sashmal, C. M. Reddy*, R Banerjee* ; Self-assembly Driven Nano-mechanics in Porous Covalent Organic Framework Thin Films; J. Am. Chem. Soc. 2021, 143 (2), 955-963
3. Y Su, S Bhunia, S Xu, A Chen, CM Reddy*, T Cai*; Structure–Thermomechanical Property Correlation in Polymorphic Molecular Crystals Probed by the Nanoindentation Technique; Chem. Mater. 2021, 33, 12, 4821–4829
4. B. Bhattachary, D. Roy , S. Dey, A. Puthuv akkal, S. Bhunia, S. Mondal, R. Chowdhury , Dr. M. Bhattachary a, M. Mandal, Dr. K. Manoj* P. K. Mandal* and C. M. Reddy*; ; Mechanical bending induced fluorescence enhancement in plastically flexible crystals of a GFP chromophore analogue; Angew. Chem. Int. Ed. 2020, 59, 1 – 7
5. M Annadhasan, A R. Agrawal, S Bhunia, V V Pradeep, S S. Zade*, C M Reddy* and R Chandrasekar*; ; Mechanophotonics: Flexible Single-Crystal Organic Waveguides and Circuits; Angewandte Chemie. 2020, 59,2–9 Hot Article
6. A Mondal, B Bhattacharya, S Das, S Bhunia, R Chowdhury, S Dey, C. Malla Reddy*; Metal‐like ductility in organic plastic crystals: Role of molecular shape and dihydrogen bonding interactions in aminoboranes; Angewandte Chemie. 2020, 59, 2-12
7. Arabiani, M.R., Bhunia, S., Teja, P.K., Lodagekar, A., Chavan, R.B., Shastri, N.R., Reddy, C.M., Shelat, P. and Dave, D., 2019. "Brexpiprazole–catechol cocrystal: structure elucidation, excipient compatibility and stability." CrystEngComm, 21(44), pp.6703-6708.
8. Bhattacharya, B., Mondal, A., Soni, S.R., Das, S., Bhunia, S., Raju, K.B., Ghosh, A. and Reddy, C.M., 2018. "Multidrug salt forms of norfoxacin with non-steroidal anti-inflammatory drugs: solubility and membrane permeability studies." CrystEngComm, 20(41), pp.6420-6429.
External Resource:
Video Link


12:05pm - 12:25pm
ID: 665 / MS-94: 6
Bursary application
Oral/poster
MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering, Crystal chemistry with emerging technology, Porous framework materials for gas adsorption/separation
Keywords: Crystalline sponge method, Metal-Organic Framework

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

Faiza Habib, Derek Tocher, Claire Carmalt

University College London, London, United Kingdom

Bibliography
Faiza Habib et al., Microporous & Mesoporous Materials. 2020, 308, 110548
J Hiroaki Iguchi, Faiza Habib et al., J.Am.Chem.Soc. 2019, 141, 6802−6806
External Resource:
Video Link


12:25pm - 12:45pm
ID: 411 / MS-94: 7
Bursary application
Poster
MS: Crystal structure prediction, Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering, Complex structures of minerals and inorganic materials, Crystallographic approaches for designing new framework materials (including post-synthetic modification), Disordered materials: spectroscopic and scattering techniques
Posters only: Porous materials
Keywords: Diffuse, MOFs, disorder, correlated, aperiodic

Correlated Linker Disorder in Metal-Organic Frameworks

Emily Gabrielle Meekel

University of Oxford, Oxford, United Kingdom

Bibliography
Meekel, E.G. and Goodwin, A.L. (2021). CrystEngComm.

Paper submitted to Journal of Materials Chemistry A: Kuzmina, O., Meekel, E. G., Rowe, R., McIntosh, A.J.S., Hunt, P. A., Ohno, H. “A-priori design meets optimal synthesis: new highly conducting anion-polymer ionic liquids.”

Paper in preparation: Bara, D., Meekel, E. G., Wilson, C., Forgan, R. S. “Exploring the Phase Space in Iron Terephthalate Metal-Organic Frameworks.”
External Resource:
Video Link
 
10:20am - 12:45pmMS-95: Advanced methods for analysis of XAFS and crystallographic data
Location: 223-4
Session Chair: Marco Giorgetti
Session Chair: Paula Macarena Abdala

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

 
10:20am - 10:25am
ID: 1825 / MS-95: 1
Introduction
Oral/poster

Introduction to session

Marco Giorgetti, Paula Macarena Abdala



10:25am - 10:55am
ID: 946 / MS-95: 2
Methods and instruments
Invited lecture to session
MS: Advanced methods for analysis of XAFS and crystallographic data
Keywords: Multivariate analysis; Principal component analysis; Qualitative analysis, Quantitative analysis.

Multivariate analysis of X-ray diffraction and XAFS data

Rocco Caliandro1, Annamaria Mazzone1, Benny Danilo Belviso1, Pietro Guccione2, Marco Milanesio3, Luca Palin3, Mattia Lopresti3

1Institute of Crystallography, CNR, via Amendola 122/o, 70126, Italy; 2Dipartimento di Ingegneria Elettrica e dell'Informazione, Politecnico di Bari, via Orabona 4, Bari, 70125, Italy; 3Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, viale T. Michel 11, Alessandria, 15121, Italy

External Resource:
Video Link


10:55am - 11:25am
ID: 1648 / MS-95: 3
All topics
Invited lecture to session
MS: Advanced methods for analysis of XAFS and crystallographic data
Keywords: XAS, XANES, Data Analysis, Chemical Systems

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

Paola D'Angelo

University of Rome La Sapienza, Rome, Italy

External Resource:
Video Link


11:25am - 11:45am
ID: 614 / MS-95: 4
Theory, computation, modelling, data, standards
Oral/poster
MS: Crystal structure prediction, Advanced methods for analysis of XAFS and crystallographic data
Keywords: XANES; pre-edge; radial distribution function; machine learning; radial basis functions; descriptors

Analysis of XANES spectra for tektites using machine learning algorithms

Alexander Guda1, Sergey Guda1, Andrea Martini2, Antonina Kravtsova1, Liubov Guda1, Alexander Algasov1, Alexander Soldatov1

1The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia; 2Department of Chemistry, INSTM Reference Center and NIS and CrisDi Interdepartmental Centers, University of Torino, 10125 Torino, Italy

External Resource:
Video Link


11:45am - 12:05pm
ID: 1123 / MS-95: 5
Theory, computation, modelling, data, standards
Oral/poster
MS: Advanced methods for analysis of XAFS and crystallographic data
Keywords: CuMoO4; Thermochromism, EXAFS, XANES, Reverse Monte-Carlo simulations

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

Inga Pudza, Alexei Kuzmin

Institute of Solid State Physics, University of Latvia, Riga, Latvia

External Resource:
Video Link


12:05pm - 12:25pm
ID: 427 / MS-95: 6
All topics
Oral/poster
MS: Spectroscopy applied to electrochemistry: operando studies, Advanced methods for analysis of XAFS and crystallographic data, Disordered materials: spectroscopic and scattering techniques, Catalysis: functionalized materials studied by XRD and XAFS
Keywords: XAFS, XERT, high accuracy, organometallics, disorder

Novel advanced methods in XAS – XERT and Hybrid Techniques

Christopher Thomas Chantler

University of Melbourne, Parkville, Australia

External Resource:
Video Link


ID: 185 / MS-95: 7
Bursary application
Oral/poster
MS: Advanced methods for analysis of XAFS and crystallographic data
Keywords: XANES, ML, Pd nanocatalyst, DFT

Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts

Oleg Usoltsev1, Aram Bugaev1,2, Alina Skorynina1, Sergey Guda1, Alexander Guda1, Alexander Soldatov1

1The Smart Materials Research Institute of Southern Federal University; 2Federal State Budgetary Institution of Science "Federal Research Centre The Southern Scientific Centre of The Russian Academy of Sciences"

Bibliography
1) Usoltsev O.A., Bugaev A.L., Guda A.A., Guda S.A., Soldatov A.V. "Absorption of hydrocarbons on palladium catalysts: From simple models towards machine learning analysis of X-ray absorption spectroscopy data"// Topics in Catalysis, in press, 2020
(DOI: 10.1007/s11244-020-01221-2)
2) Martini A., Guda S.A., Usoltsev O.A. et al. "PyFitit: the software for quantitative analysis of XANES spectra using machine-learning algorithms" // Computer Physics Communications, 23, pp. 107064, 2019
(DOI:10.1016/j.cpc.2019.107064)
3) Usoltsev O.A., Bugaev A.L., Skorynina A.A. et. al. Dynamics of the Atomic and Electronic Structure of Nanoparticles of Noble Metals during Catalytic Reactions // Mechanisms of Catalytic Reactions (MCR). Book of abstracts, p. 193, 2019
4) Usoltsev O.A., Bugaev A.A., Guda S.A., Guda A.A. Machine learning application to the operando XANES spectroscopy by the example of Pd nanocatalysts // Materials of 25 all-Russian scientific conference of students-physicists and young scientists (VNKSF-25), pp. 257-258, 2019
5) Usoltsev. O.A., Bugaev A.L., Skorynina A.A. The study of the atomic and electronic structure dynamics of noble metal nanoparticles during catalytic reactions // Design of polyfunctional structures: theory and synthesis. Book of abstracts, p. 50, 2019
6) Skorynina A.A., Tereshchenko A.A., Usoltsev O.A., et al. Time-dependent carbide phase formation in palladium nanoparticles // Radiation Physics and Chemistry, 122(22), pp. 12029-12037, 2018
(DOI:10.1016/j.radphyschem.2018.11.033)
7) Bugaev A.L., Usoltsev O.A., Guda A.A., et al. Palladium Carbide and Hydride Formation in the Bulk and at the Surface of Palladium Nanoparticles // The Journal of Physical Chemistry C, in press, 2018
(DOI:10.1021/acs.jpcc.7b11473)
8) Bugaev A.L., Usoltsev O.A., Lazzarini A., et al. Time-resolved operando studies of carbon supported Pd nanoparticles under hydrogenation reactions by X-ray diffraction and absorption // Faraday Discussions, 208, pp. 187-205, 2018
(DOI:10.1039/C7FD00211D)
9) Usoltsev O.A., Bugaev A.L., Skorynina A.A., et al. Determination of surface and bulk carbide of palladium nanoparticles using EXAFS and XANES methods // XXV International Conference of Students, Postgraduates and Young Scientists in Basic Sciences "Lomonosov-2018" Book of abstracts, 2018
External Resource:
Video Link
 
10:20am - 12:45pmMS-96: Crystallography schools to promote interdisciplinarity in science
Location: Club H
Session Chair: Alice Brink
Session Chair: Serena Chiara Tarantino

Invited: Diego German Lamas (Argentina)Marielle Yasmine  Agbahoungbata (Benin)

 
10:20am - 10:25am
ID: 1826 / MS-96: 1
Introduction
Oral/poster

Introduction to session

Alice Brink, Serena Chiara Tarantino



10:25am - 10:55am
ID: 1178 / MS-96: 2
General interest
Invited lecture to session
MS: Crystallography schools to promote interdisciplinarity in science
Keywords: Teaching of Crystallography; Outreach; Latin America

Crystallography schools and other educational activities in Latin America during the COVID-19 pandemic

Diego Germán Lamas

ITECA, UNSAM-CONICET, ECyT, Laboratorio de Cristalografía Aplicada, San Martín, Pcia. de Buenos Aires, Argentina

External Resource:
Video Link


10:55am - 11:25am
ID: 1124 / MS-96: 3
General interest
Invited lecture to session
MS: Crystallography schools to promote interdisciplinarity in science
Keywords: X-TechLab, X-ray techniques, education, multidisciplinary

X-TechLab training sessions in Benin: towards borderless science education

Marielle Yasmine AGBAHOUNGBATA1, Sourou Albert Sidoine BONOU1, Thierry d'ALMEIDA1,2, Michele ZEMA3, Sekazi MTINGWA4, Claude BORNA1

1Agence de Développement de Sèmè City, Cotonou, Benin; 2Commissariat à l’Energie Atomique et aux Energies Alternatives (CEA), France; 3University of Pavia, Italy; 4TriSEED Consultants, LLC, Hillsborough, NC, USA

External Resource:
Video Link


11:25am - 11:45am
ID: 856 / MS-96: 4
General interest
Oral/poster
MS: Crystallography schools to promote interdisciplinarity in science, Social media and new frontiers for spreading crystallographic
Keywords: crystallography schools; education; crystallography outreach; interdisciplinary science; social media;

Crystallographic education in real and reciprocal spacechromechrome

Dubravka Sisak Jung

DECTRIS, Baden-Daettwil, Switzerland

External Resource:
Video Link


11:45am - 12:05pm
ID: 953 / MS-96: 5
General interest
Oral/poster
MS: Crystallography schools to promote interdisciplinarity in science
Keywords: teaching; symmetry; Latin America; LACA

Teaching crystallographic symmetry in Latin America. A 10-year review and perspectives.

Leopoldo Suescun

Facultad de Química, Universidad de la República, Montevideo, Uruguay

External Resource:
Video Link


12:05pm - 12:25pm
ID: 884 / MS-96: 6
General interest
Oral/poster
MS: Crystallography schools to promote interdisciplinarity in science
Keywords: crystallography education, pandemic remote instruction, instructional resource requirements

High impact crystallography skills development through local undergraduate curriculum and regional workshops and schools

Louise Nicole Dawe

Wilfrid Laurier University, Waterloo, Canada

External Resource:
Video Link


12:25pm - 12:45pm
ID: 1570 / MS-96: 7
General interest
Oral/poster
MS: Crystallography schools to promote interdisciplinarity in science
Keywords: Education, interdisciplinarity, CSD, Data, Training

Crystallography for all – Using the CSD to help promote interdisciplinarity in science

Suzanna Ward, Ilaria Gimondi

The Cambridge Crystallographic Data Centre (CCDC), Cambridge, United Kingdom

External Resource:
Video Link
 
10:20am - 12:45pmSMS-7: Hydrogen rich compounds: design, properties & phase transitions at high pressures
Location: 221-2
Session Chair: Artem R Oganov
Session Chair: Alexander Goncharov

Invited: Chris J. Pickard (UK), Dmitry Semenok (Russia)

 
10:20am - 10:25am
ID: 1841 / SMS-7: 1
Introduction
Oral/poster

Introduction to session

Artem R Oganov, Alexander Goncharov



10:25am - 10:55am
ID: 1010 / SMS-7: 2
Physics and fundamental crystallography
Invited lecture to session
MS: Hydrogen rich compounds: design, properties & phase transitions at high pressures
Keywords: Superconductivity, Hydrides, computation, theory

Computational challenges in the search for better superconducting hydrides

Christopher James Pickard

University of Cambridge, Cambridge, United Kingdom

External Resource:
Video Link


10:55am - 11:25am
ID: 633 / SMS-7: 3
Physics and fundamental crystallography
Invited lecture to session
MS: Hydrogen rich compounds: design, properties & phase transitions at high pressures
Keywords: superconductivity, high-pressure, hydrides, diamond anvil cells

Room-temperature superconductivity in compressed polyhydrides

Dmitrii Semenok

Skolkovo Institute of Science and Technology, Moscow, Russian Federation

External Resource:
Video Link


11:25am - 11:55am
ID: 1664 / SMS-7: 4
Chemical crystallography, crystal structures
Oral/poster
MS: Crystal structure prediction
Keywords: Electronegativity, atomic, chemical, Mendeleev number

Electronegativity and Mendeleev number: redefinition of two important atomic chemical descriptors

Artem R Oganov

Skoltech, Moscow, Russian Federation

External Resource:
Video Link
 
12:45pm - 2:45pmLunch 7: Lunches
Location: Exhibition and poster area
2:45pm - 5:10pmMS-100: Stimuli-responsive crystalline compounds
Location: Club B
Session Chair: Chiara Massera
Session Chair: Ivan Halasz

Invited: Tomce Runcevski (USA)Helena Shepherd (UK) 

 
2:45pm - 2:50pm
ID: 1827 / MS-100: 1
Introduction
Oral/poster

Introduction to session

Chiara Massera, Ivan Halasz



2:50pm - 3:20pm
ID: 718 / MS-100: 2
Chemical crystallography, crystal structures
Invited lecture to session
MS: Stimuli-responsive crystalline compounds
Keywords: thermochromism; powder diffraction; Rietveld

Structural Insights into the Temperature-induced Color Changes of [(CH3)2NH2]2NiCl4

Tomce Runcevski

Southern Methodist University, Dallas, United States of America

External Resource:
Video Link


3:20pm - 3:50pm
ID: 1052 / MS-100: 3
Chemical crystallography, crystal structures
Invited lecture to session
MS: Stimuli-responsive crystalline compounds
Keywords: Switchable molecular materials

Smart Molecular Materials: Synthesis, Structure and Properties

Helena Shepherd

University of Kent, Canterbury, United Kingdom

External Resource:
Video Link


3:50pm - 4:10pm
ID: 756 / MS-100: 4
All topics
Oral/poster
MS: Stimuli-responsive crystalline compounds
Keywords: Crystal Engineering, Molecular Rotors and Switches, Molecular Dynamics, MOFs

Ultra-Fast Rotors and Light Emitting Ligands in Metal-Organic Frameworks

Angiolina Comotti, Silvia Bracco, Jacopo Perego, Charl X. Bezuidenhout, Sergio Piva, Piero Sozzani

University of Milano Bicocca, Milano, Italy

External Resource:
Video Link


4:10pm - 4:30pm
ID: 160 / MS-100: 5
Chemical crystallography, crystal structures
Oral/poster
MS: Solid state reactions and dynamics, Stimuli-responsive crystalline compounds, Polymorphism and structural transformation of organic crystals from synthesis to characterization
Keywords: bending crystals, crystal structure, molecular crystals, phase transition, polymorphism

Shape-memory effects in molecular crystals

Ejaz Ahmed1, Durga Prasad Karothu1, Mark Warren2, Pance Naumov1

1New York University, Abu Dhabi, United Arab Emirates; 2Diamond Light Source, Didcot, Oxfordshire, OX11 0DE, United Kingdom

External Resource:
Video Link


4:30pm - 4:50pm
ID: 1156 / MS-100: 6
Chemical crystallography, crystal structures
Oral/poster
MS: Stimuli-responsive crystalline compounds
Keywords: Azobenzene; Light-responsive; Cocrystal; Halogen bonding

Low-power photo-carving of dye-volatile cocrystals: The sublime cutting edge of light-responsive materials

Tristan Hermann Borchers, Filip Topic, Tomislav Friščić, Christopher John Barrett

McGill University, Montréal, Canada

External Resource:
Video Link


4:50pm - 5:10pm
ID: 1252 / MS-100: 7
Chemical crystallography, crystal structures
Oral/poster
MS: Solid state reactions and dynamics, Stimuli-responsive crystalline compounds
Keywords: mechanical crystals, locomotion, photo-triggered phase transition, salicylideneamine

Crystal locomotion driven by photo-triggered phase transition

Yuki Hagiwara1, Akifumi Takanabe1, Toru Asahi1,2, Hideko Koshima2

1Graduate school of Advanced Science and Engineering, Waseda University, Tokyo, Japan; 2Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan

External Resource:
Video Link
 
2:45pm - 5:10pmMS-101 (18b): Phase transitions in complex materials (structure and magnetism) II
Location: Club A
Session Chair: Yuichi Shimakawa
Session Chair: Alexandra Gibbs
 
2:45pm - 3:05pm
ID: 1130 / MS-101 (18b): 1
All topics
Oral/poster
MS: Phase transitions in complex materials (structure and magnetism)
Keywords: metal-insulator transition, lacunar spinel, DFT, machine learning

Towards an iterative exploration of novel materials exhibting electronic phase transitions

James M. Rondinelli

Northwestern University, Evanston, United States of America

External Resource:
Video Link


3:05pm - 3:25pm
ID: 950 / MS-101 (18b): 2
Physics and fundamental crystallography
Oral/poster
MS: Phase transitions in complex materials (structure and magnetism)
Posters only: Structure and phase transitions in advanced materials, Physical and fundamental crystallography (if it does not fit to any specific topics)
Keywords: radiation damage, negative X-ray expansion, negative thermal expansion, phase transitions

Negative X-ray expansion in cadmium cyanide

Chloe Simone Coates1,2, Claire A. Murray3, Hanna L. B. Bostrom4, Emily M. Reynolds5, Andrew L. Goodwin2

1Department of Chemistry, Cambridge, U. K, CB2 1EW; 2Inorganic Chemistry Laboratory , Oxford, U. K., OX1 3QR; 3Diamond Light Source, Didcot, Oxfordshire OX11 0DE, U. K; 4Nanochemistry Department, Max Planck Institute for Solid State Research, Stuttgart, Germany, 70569; 5ISIS Facility, Didcot, Oxfordshire, U. K., OX11 0QX

External Resource:
Video Link


3:25pm - 3:45pm
ID: 924 / MS-101 (18b): 3
Physics and fundamental crystallography
Oral/poster
MS: Phase transitions in complex materials (structure and magnetism)
Keywords: phosphate, re-entrant phase transition, ab-initio structure solution, complex crystal structure

Crystal structure, complex phase diagram and re-entrant phase transition in NaSrPO4

Gwilherm Nénert

Malvern Panalytical, Almelo, Netherlands, The

External Resource:
Video Link


3:45pm - 4:05pm
ID: 1030 / MS-101 (18b): 4
All topics
Oral/poster
MS: Phase transitions in complex materials (structure and magnetism)
Posters only: Materials and minerals (if it does not fit to any specific topics), Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: strontium titanate, strontium orthotitanate, tetrahedral titanium coordination, reconstructive phase transition

Crystal structure of a new polymorph of Sr2TiO4 with tetrahedral titanium

Dorota Pulmannova, Céline Besnard, Enrico Giannini

University of Geneva, Quai Ernest-Ansermet 24, 1205 Geneva, Switzerland

External Resource:
Video Link


4:05pm - 4:25pm
ID: 1110 / MS-101 (18b): 5
Physics and fundamental crystallography
Oral/poster
MS: Phase transitions in complex materials (structure and magnetism), Composite and Incommensurate modulated crystals: structural and physical properties
Keywords: magnetocalorics, chemical control, magnetic materials, incommensurate

Revisiting the crystal structure and magneto-elastic coupling in MnZnSb

Kieran Jon Routledge1, Philip A.E. Murgatroyd1, John B. Claridge2, Stanislav N. Savvin3, Jonathan Alaria1

1Department of Physics, University of Liverpool, United Kingdom; 2Department of Chemistry, University of Liverpool, United Kingdom; 3Institut Laue-Lengevin, France

External Resource:
Video Link


4:25pm - 4:45pm
ID: 934 / MS-101 (18b): 6
All topics
Oral/poster
MS: Magnetic structures at extreme conditions and in extreme samples, Magnetic structures of novel and functional materials, Phase transitions in complex materials (structure and magnetism)
Keywords: ε-Fe2O3, multiferroics, magnetic structures, magnetostructural coupling, nanoparticles

Phase transitions and magnetic structures in Epsilon-Fe2O3 nanoparticles

Arnau Romaguera1, Zheng Ma1, Javier Herrero-Martín2, Catalin Popescu2, Juan Angel Sans3, Martí Gich1, Jose Luis Garcia-Muñoz1

1Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Bellaterra, Spain; 2CELLS-ALBA synchrotron, Cerdanyola del Vallès, Spain; 3Instituto de Diseño para la Fabricación, Universitat Politècnica de València, Valencia, Spain

External Resource:
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4:45pm - 5:05pm
ID: 918 / MS-101 (18b): 7
All topics
Oral/poster
MS: Phase transitions in complex materials (structure and magnetism), Complex structures of minerals and inorganic materials, 2D type crystals and their heterostructures
Keywords: Layered materials, stacking, powder X-ray diffraction, Monte Carlo simulations, modelling

Polytypism in layered AB2 solids

Emma Helen Wolpert1, Andrew L Goodwin2

1Department of Chemistry, Imperial College London, London, United Kingdom; 2Inorganic Chemistry, University if Oxford, Oxford, United Kingdom

External Resource:
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2:45pm - 5:10pmMS-102: Crystallography using large volume presses and diamond anvil cells
Location: Terrace 2B
Session Chair: Shanti Deemyad
Session Chair: Ronald MILETICH

Invited: Natalia Dubrovinskaia (Germany), Siddharth Saxena (UK)

 
2:45pm - 2:50pm
ID: 1828 / MS-102: 1
Introduction
Oral/poster

Introduction to session

Shanti Deemyad, Ronald Miletich



2:50pm - 3:20pm
ID: 1177 / MS-102: 2
Physics and fundamental crystallography
Invited lecture to session
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: Magnetic Graphene, Mott Transitions, Insulator to Metal Transitions, Quantum Critical Systems

Evolution of Structural, Magnetic and Electronic Properties with Pressure in TMPX3 van-der-Waals Compounds

Siddharth Saxena

University of Cambridge, United Kingdom (Gb), United Kingdom

External Resource:
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3:20pm - 3:50pm
ID: 1631 / MS-102: 3
All topics
Invited lecture to session
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: high-pressure crystallography, single-crystal XRD, DAC, LVP

Materials synthesis and crystallography at extreme pressure-temperature conditions

Natalia Dubrovinskaia1, Leonid Dubrovinsky2

1Laboratory of Crystallography, Universität Bayreuth, Bayreuth, Germany; 2Bayerisches Geoinstitut, Universität Bayreuth, Bayreuth, Germany

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3:50pm - 4:10pm
ID: 371 / MS-102: 4
Bursary application
Poster
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: guanine, nucleobase, single crystal X-ray diffraction, high pressure, ionic channels

Salts of guanine and alkali metals: preparation and structural study at broad range of T, P

Anna Gaydamaka1,2, Sergey Arkhipov1,2, Boris Zakharov1,2, Yurii Seryotkin1,3, Elena Boldyreva1,2

1Novosibirsk State University, Novosibirsk, Russian Federation; 2Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation; 3V.S. Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk, Russian Federation

Bibliography
1.A.A. Gaydamaka, V.G. Ponomareva, I.N. Bagryantseva, Thermal properties, proton conductivity and vibration study of Rb2HPO4∙2H2O, JTAC, (2018) 133(2), 1121–1127.
DOI: 10.1007/s10973-018-7402-9
2.Anna A. Gaydamaka, Valentina G. Ponomareva, Irina N. Bagryantseva Phase composition, thermal and transport properties of the system based on the mono- and dihydrogen phosphates of rubidium/Solid State Ionics.- 2019.- V.329.-P.124-130.
https://doi.org/10.1016/j.ssi.2018.12.005
3.Anna A. Gaydamaka, Valentina G. Ponomareva, Irina N. Bagryantseva, Rb5H7(PO4)4 as a new example of the superprotonic conductor / Ionics.-(2019) 25(2), 551-557
https://doi.org/10.1007/s11581-018-2833-7
4. A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva, Effect of pressure on slit channels in guanine sodium salt hydrate: a link to nucleobase intermolecular interactions/ CrystEngComm, 2019, 21, 4484-4492 Advance Article.
DOI: 10.1039/C9CE00476A
5. Bagryantseva, Irina N., Anna A. Gaydamaka, and Valentina G. Ponomareva. "Intermediate temperature proton electrolytes based on cesium dihydrogen phosphate and Butvar polymer." Ionics (2020): 1-6.

Attendance at conferences and awards

1.Competition for young scientists (oral presentations) «Russian Young MemBrain”, undertaken as a part of the International Conference IONIC TRANSPORT IN ORGANIC AND INORGANIC MEMBRANES 2017 (23-28 May 2017, Sochi, Russia):
First Prize (Gaidamaka Phase composition, thermal and transport properties of rubidium mono and dihydrogen phosphates system / A. Gaidamaka, I. Bagryantseva, V. Ponomareva // Conf. proc. of Int. conf. «Ion transport in organic and inorganic membranes»(23-28 May 2017, Sochi) P. 134)
2.XXI International Conference on Chemical Thermodynamics in Russia (RCCT-2017) (June 26-30, 2017, Novosibirsk, Russia).
NETZSCH-Geratebau GmbH competition for young scientists (up to 35 years old) for the best work with the use of thermal analysis (poster presentations): Third Prize.
Gaidamaka A.A. Correlation of phase composition with thermal and transport
properties for system based on rubidium mono - and dihydrogen
phosphates/ Gaidamaka A.A., Ponomareva V.G, Bagryantseva I.N.//Conf. proc. of XXI International Conference on Chemical Thermodynamics in Russia
(RCCT-2017) (June 26-30, 2017, Novosibirsk, Russia)
P.128.
3.55th European High Pressure Research Group (55th EHPRG 2017) Meeting: High Pressure Science and Technology» (Poznan, Poland, 3-8 September, 2017 ): a poster presentation
A.A. Gaydamaka High-pressure study of the crystal structure of disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate/ A.A. Gaydamaka, S.A. Arkhipov, B.A. Zakharov, Y.V. Seryotkin, E.V. Boldyreva // Abstracts of «55th European High Pressure Research Group (55th EHPRG 2017) Meeting: High Pressure Science and Technology» (Poznan, Poland, 3-8 September, 2017). - Poznan, 2017. -P.167.
4.First international conference on smart technologies in power engineering (physical chemistry and electrochemistry of molten and solid electrolytes (Yekaterinburg, Russia, 18-22 September, 2017).
Сompetition for young scientists (oral presentation): Third Prize.
Participation in the scientific school for young scientists undertaken as a part of this conference.
The investigation of the physical-chemical properties of the system based on mono- and dihydrogen phosphates of rubidium/ A. Gaydamaka, I. Bagryantseva, V. Ponomareva // Conf. proc. of First international conference on intellect-intensive technologies in power engineering (physical chemistry and electrochemistry of molten and solid electrolytes) P. 168-170.
5.55th International scientific student conference ISSC-2017 (Novosibirsk Russia, 17- 20 April 2017): Second Prize for an oral presentation
Gaydamaka A.A. Investigation of the thermal and transport properties of the compounds (1-х)RbH2PO4– xRb2HPO4∙2H2O // Conf. proc. of 55th International scientific student conference ISSC-2017 (Novosibirsk, 17- 20 April 2017). P. 127
6.56th International scientific student conference ISSC-2018 (Novosibirsk Russia, 22- 27 April 2018): First Prize for an oral presentation
Gaydamaka A.A. Thermodynamic, transport and structural properties of the system on the base of solid acids of rubidium// Conf. proc. of 56th International scientific student conference ISSC-2018 (Novosibirsk, 22- 27 April 2018). P. 170
A.A. Gaydamaka A.A. Proton electrolytes in the system of hydrophosphates ofrubidium, obtained with the help of mechanochemical methods A.A. Gaydamaka, V.G. Ponomareva, I.N. Bagryantseva.//Conf. proc. of V International Conference “Fundamental Bases of Mechanochemical Technologies” (25-28 June 2018, Novosibirsk, Russia) P. 168. Сompetition for young scientists (oral presentation): Third Prize.
7.Investigation of phase composition, thermal and transport properties of the system based on rubidium mono- and dihydrogen phosphates/ Anna Gaydamaka, Valentina Ponomareva, Irina Bagryantseva // Conf. proc. of 13th International symposium on systems with fast ionic transport (ISSFIT-13). Minsk, Belarus, July 03-07, 2018), P. 45 (Poster)
8.Anna Gaydamaka, Valentina Ponomareva, Irina Bagryantseva Pentarubuduim heptehydrogentetrakis(phosphate) as a new example of the superprotonic conductor / Conf. proc. of 14 international conference «Fundamental problems of solid state ionics» (9-13 September 2018, Chernogolovka, Russia), p. 264.
9.Gaydamaka A.A. Investigation of solid acids of rubidium as proton conductors”. A.A. Gaydamaka, V.G. Ponomareva, I.N. Bagryantseva.//Conf. proc. of Russia-Japan Joint Seminar “Non-equilibrium processing of materials: experiments and modeling” (october 1-3, 2018, Novosibirsk, Russia), P.40. (Poster)
10.High-pressure study of the crystal structure of a hydrate of the sodium salt of guanine in two pressure transmitting media A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva/ Сrystallography workshop Hot Topics in Contemporary Crystallography 3, (Sep. 23- 27 September, 2018, Bol, Croatia) P.42-43 (Poster).
High-pressure study of the crystal structure of a hydrate of the sodium salt of guanine . Seryotkin, E.V. Boldyreva/ Opportunities for high pressure research at Diamond Light Source (26-27 February 2019). P.7 (Poster)
11.A.A. Gaydamaka Investigation of proton conductive electrolytes based on dihydrophosphate of cesium and polyvinylbutyral /Conf. proc. of 57th International scientific student conference ISSC-2019 (Novosibirsk, 14- 19 April 2017). P. 149.
12.Irina Bagryantseva, Valentina Ponomareva, A.A. Gaydamaka Composite electrolytes on the base of CsH2PO4 and polymers / Conference Proceedings of V international Russia-Kazakhstan scientific-practical conference "Chemical technology of functional materials., (16-18 May 2019, Novosibirsk).
13.Irina Bagryantseva, Valentina Ponomareva, Anna Gaydamaka Proton conductor electrolytes based on cesium dihydrogen phosphate and thermally stable polymers/ Conference Proceedings International conference “Ion transport in organic and inorganic membranes-2019” (20–25 May 2019, Sochi) P. 42.
14.Valentina Ponomareva, Irina Bagryantseva, Anna Gaydamaka Study of phase composition and electrotransport properties of systems based on mono and disubstituted phosphates of cesium and rubidium/ Conference Proceedings International conference “Ion transport in organic and inorganic membranes-2019” (20–25 May 2019, Sochi) P.293
15.Valentina Ponomareva, Irina Bagryantseva, Anna Gaydamaka, Nikolai Uvarov Composite polymer electrolytes based on CsH2PO4/ Conference Proceedings 22nd International Conference on Solid State Ionics (SSI-22) (PyeongChang, Korea 16-21 June, 2019).
16.Effect of high pressure on the crystal structure of hydrate of the sodium salt of guanine, A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva, 2019 IUCr & ECA High Pressure workshop (13-17 August 2019, Vienna, Austria. P.33
17. Effect of Pressure on Slit Channels in Guanine Sodium Salt Hydrate: A Link to Nucleobase Intermolecular Interactions, A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva, Conference Proceedings 32nd European crystallographic meeting (ECM32, 18-23 August 2019, Vienna, Austria.) P.289.
18.Attending ESRF/ILL International Student Summer Programme on X-Ray and Neutron Science) (1-28 September 2019, Grenoble, France).
19.Gaydamaka A.A., Arkhipov S.G., Zakharov B.A., Seryotkin Yu.V., Boldyreva E.V. Comparison of crystal structures and compressibility of hydrates of sodium and potassium salt of guanine // ), The Conference and School for Young Scientists High-temperature X-ray Diffraction and X-ray Diffraction of Nanomaterials (HTXRD-4), October 19–21, 2020: Abstracts. report - St. Petersburg, 2020.– p.40.– ISBN 978-5-9651-0559-5.
The presentation was awarded a diploma for the best oral presentation.
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4:10pm - 4:30pm
ID: 959 / MS-102: 5
Physics and fundamental crystallography
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: high pressure, carbon dioxide, deep Earth

Phase diagram of carbon dioxide revisited

Kamil Filip Dziubek1, Demetrio Scelta1,2, Martin Ende3, Ronald Miletich3, Roberto Bini1,2,4, Mohamed Mezouar5, Gaston Garbarino5

1LENS - European Laboratory for Non-Linear Spectroscopy, Sesto Fiorentino, Italy; 2ICCOM-CNR, National Research Council of Italy, Sesto Fiorentino, Italy; 3Institut für Mineralogie und Kristallographie, Universität Wien, Wien, Austria; 4Dipartimento di Chimica “Ugo Schiff” dell’Università degli Studi di Firenze, Sesto Fiorentino, Italy; 5European Synchrotron Radiation Facility, ESRF, Grenoble, France

External Resource:
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4:30pm - 4:50pm
ID: 768 / MS-102: 6
Physics and fundamental crystallography
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: martensitic-transition, krypton, xenon, high-pressure, XAS/XRD

X-ray study of krypton and xenon under pressure reveals the mechanism of martensitic transformations

Angelika Dorothea Rosa1, Agnes Dewaele2, Gaston Garbarino1, Irifune Tetsuo3, Olivier Mathon1, Mohamed Ali Bouhifd4

1ESRF, Grenoble, France; 2CEA, Arpajon Cedex, France; 3Geodynamics Research Center, Ehime University, Matsuyama, Japan; 49. Laboratoire Magmas et Volcans, Université Clermont Auvergne, Clermont-Ferrand, France

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

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

 
2:45pm - 2:50pm
ID: 1829 / MS-103: 1
Introduction
Oral/poster

Introduction to session

J. Fred Mosselmans, Annalisa Martucci



2:50pm - 3:20pm
ID: 1382 / MS-103: 2
Materials and minerals
Invited lecture to session
MS: XAS and crystallography allied for geomaterials and environmental problems
Keywords: hazardous elements, geomaterials, immobilization

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

Giuseppe Cruciani

University of Ferrara, Ferrara, Italy

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3:20pm - 3:50pm
ID: 899 / MS-103: 3
Materials and minerals
Invited lecture to session
MS: XAS and crystallography allied for geomaterials and environmental problems
Keywords: zeolites; XAFS; XRD; Cd-LEV; Cd-ERI

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

Georgia Cametti1, Andreas C. Scheinost2,3, Sergey V. Churakov1,4

1Bern Universität, Bern, Switzerland; 2The Rossendorf Beamline at the European Synchrotron Radiation Facility (ESRF), Avenue des Martyrs 71, 38043 Grenoble, France; 3Helmholtz Zentrum Dresden Rossendorf, Institute of Resource Ecology, Bautzner Landstrasse 400, 01328, Dresden, Germany; 4Paul Scherrer Institut, Forschungstrasse 111, 5232, Villingen PSI, Switzerland

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3:50pm - 4:10pm
ID: 917 / MS-103: 4
All topics
Oral/poster
MS: XAS and crystallography allied for geomaterials and environmental problems
Keywords: perfluoroalkyl substances, emerging contaminants, in situ-synchrotron X-ray diffraction, EA-IRMS, zeolites.

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

Maura Mancinelli1, Lara Gigli2, Matteo Ardit1, Jasper Rikkert Plaisier2, Gianluca Bianchini1, Gian Marco Salani1, Annalisa Martucci1

1Department of Physics and Earth Sciences, University of Ferrara, Via Saragat 1, I-44121, Ferrara, Italy.; 2Elettra-Sincrotrone Trieste S.C.p.A., Materials Characterisation By X-ray diffraction (MCX) Beamline, Strada Statale 14 - km 163,5 in AREA Science Park, Basovizza, Trieste, Italy.

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4:10pm - 4:30pm
ID: 1261 / MS-103: 5
All topics
Oral/poster
MS: XAS and crystallography allied for geomaterials and environmental problems
Keywords: asbestos, micro-diffraction, synchrotron

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

Carlotta Giacobbe1, Dario Di Giuseppe2,3, Alessandro Zoboli2, Paola Bonasoni4, Anna Moliterni5, Jonathan Wright1, Alessandro Gualtieri2

1aEuropean Synchrotron Radiation Facility, 71, Avenue Des Martyrs, Grenoble, 38040, France; 2bDepartment of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Modena, 41121, Italy; 3cDepartment of Sciences and Methods for Engineering, University of Modena and Reggio Emilia, Via Amendola, 2, Reggio Emilia, 42122, Italy; 4Pathology Unit, Azienda Unità Sanitaria Locale - IRCCS, Reggio Emilia, Italy; 5Istituto di Cristallografia, CNR, Via Amendola, 122/o, Bari, 70126, Italy

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4:30pm - 4:50pm
ID: 783 / MS-103: 6
Materials and minerals
Oral/poster
MS: Complex structures of minerals and inorganic materials, XAS and crystallography allied for geomaterials and environmental problems, Disordered materials: spectroscopic and scattering techniques
Keywords: X-ray absorption, X-ray diffraction, temperature, in-situ, aluminogermanate nanotubes

Mechanisms of structural reordering during thermal transformation of aluminogermanate imogolite nanotubes

Geoffrey Monet1, Stéphan Rouzière1, Delphine Vantelon2, Pascale Launois1, Erwan Paineau1

1Laboratoire de Physique des Solides, CNRS, université Paris-Saclay, Orsay, France; 2Synchrotron SOLEIL, Saint-Aubin, France

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4:50pm - 5:10pm
ID: 1221 / MS-103: 7
Materials and minerals
Oral/poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology, XAS and crystallography allied for geomaterials and environmental problems
Posters only: Materials and minerals (if it does not fit to any specific topics)
Keywords: Naica, Cueva de los Cristales, SEM-EDS, μ-XRF and μ-XANES, heterogeneous nucleation

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

Maria Elena Montero-Cabrera1, Bernardo Pérez-Cázares2, María Elena Fuentes-Montero2, Luis Edmundo Fuentes-Cobas1, Isaí Castillo-Sandoval1, Iván Jalil Carreño-Márquez3, Hilda Esperanza Esparza-Ponce1, Diane Eichert4, René Loredo-Portales5, Lorena Pardo6

1Centro de Investigación en Materiales Avanzados, Chihuahua, Mexico; 2Universidad Autónoma de Chihuahua, Chihuahua, Mexico; 3Universidad La Salle Chihuahua, Chihuahua, Mexico; 4Elettra Sincrotrone-Trieste, Basovizza, Italy; 5CONACYT-Universidad nacional Autónoma de México, Hermosillo, Mexico; 6Instituto de Ciencia de Materiales de Madrid, Madrid, Spain

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2:45pm - 5:10pmMS-104: Diffraction imaging, grain mapping in materials and art
Location: Terrace 2A
Session Chair: Jonathan Paul Wright
Session Chair: Sine Larsen

Invited: Ashley Bucsek (USA), Frederik Vanmeert (Belgium)

 
2:45pm - 2:50pm
ID: 1830 / MS-104: 1
Introduction
Oral/poster

Introduction to session

Jonathan Paul Wright, Sinex Larsen



2:50pm - 3:20pm
ID: 1345 / MS-104: 2
Methods and instruments
Invited lecture to session
MS: Diffraction imaging, grain mapping in materials and art
Keywords: X-ray powder diffraction; imaging; quantification; chemical alteration; cultural heritage

Macroscopic X-ray powder diffraction imaging for the study of oil paintings

Frederik Vanmeert1,2, Steven de Meyer1, Arthur Gestels1, Steven Saverwyns2, Koen Janssens1

1AXES Research Group, NANOLab Centre of Excellence, University of Antwerp, Antwerp, Belgium; 2Laboratory Department, Royal Institute for Cultural Heritage, Brussels, Belgium

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3:20pm - 3:50pm
ID: 1437 / MS-104: 3
All topics
Invited lecture to session
MS: Diffraction imaging, grain mapping in materials and art
Keywords: magnesium; annealing; recrystallization; diffraction; imaging

A multiscale, multimodal approach to studying static recrystallization in Mg-3Zn-0.1Ca

Sangwon Lee1, Tracy Berman1, Can Yildirim2, Kate Shanks3, Carsten Detlefs2, John Allison1, Ashley Bucsek1

1University of Michigan, Ann Arbor, United States of America; 2European Synchrotron Radiation Facility, Grenoble, France; 3Cornell High Energy Synchrotron Source, Ithaca, United States of America

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3:50pm - 4:10pm
ID: 886 / MS-104: 4
Methods and instruments
Oral/poster
MS: Diffraction imaging, grain mapping in materials and art
Keywords: 3D grain mapping, neutron imaging

Trindex - 3D Grain Orientation Mapping with Neutron Imaging

Patrick Kin Man Tung1, Stavros Samothrakitis2, Camilla Larsen2, Nancy Elewa3, Ryoji Kiyanagi4, Takenao Shinohara4, Luise Theil Kuhn5, Robin Woracek6, Markus Strobl2, Petr Sittner3, Soren Schmidt6

1University of New South Wales, Australia; 2Paul-Scherrer Institute, Switzerland; 3Institute of Physics, Czech Republic; 4Japan Proton Accelerator Research Complex (J-PARC), Japan; 5Technical University of Denmark, Denmark; 6European Spallation Source ERIC, Sweden

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4:10pm - 4:30pm
ID: 861 / MS-104: 5
Methods and instruments
Oral/poster
MS: Diffraction imaging, grain mapping in materials and art
Keywords: 2D X-ray diffraction, microstructure, crystallite size, texture, bone

New advanced tools for processing and analysis of 2D X-ray diffraction data: XRD2DScan software 7.0

Alejandro Rodriguez-Navarro1, Natalia Dadivanyan2, Anil Kumar2, Milen Gateshki2

1Universidad de Granada, 18002 Granada, Spain; 2Malvern Panalytical B.V., 7602 EA Almelo, The Netherlands

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4:30pm - 4:50pm
ID: 1239 / MS-104: 6
Methods and instruments
Oral/poster
MS: Diffraction imaging, grain mapping in materials and art
Keywords: Dark-field X-ray microscopy, dislocations, in-situ experiments, metals

Visualizing the Dynamics of Subsurface Defects with Time-Resolved Dark-Field X-ray Microscopy

Leora Dresselhaus-Marais

Lawrence Livermore National Lab, Livermore, United States of America

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4:50pm - 5:10pm
ID: 1218 / MS-104: 7
Methods and instruments
Oral/poster
MS: Diffraction imaging, grain mapping in materials and art
Keywords: materials science, diffraction, gypsum, grains

Diffraction imaging and tomography investigations on the hydration of gypsum plaster

Michela La Bella1,2, Rogier Besselink2, Alexander E. S. Van Driessche2, Jonathan P. Wright1, Carlotta Giacobbe1, Alejandro Fernandez-Martinez2

1European Synchrotron Radiation Facility, 71 Avenue Des Martyrs, 38040 Grenoble , France; 2Institut de science de la Terre, Université Grenoble Alpes, 1381 Rue de la Piscine, 38610 Gières, France

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2:45pm - 5:10pmMS-97: New methods to fight the pandemic
Location: Panorama
Session Chair: Jane Shelby Richardson
Session Chair: Nicholas Mark Pearce

Invited: Jasmine Young (USA), Tristan Croll (UK)

 
2:45pm - 2:50pm
ID: 1831 / MS-97: 1
Introduction
Oral/poster

Introduction to session

Jane Shelby Richardson, Nicholas Mark Pearce



2:50pm - 3:20pm
ID: 1348 / MS-97: 2
Biological and macromolecular crystallography
Invited lecture to session
MS: New methods to fight the pandemic
Keywords: macromolecular model building, SARS-CoV-2, molecular dynamics

"Enhanced peer review" - rebuilding early SARS-CoV-2 structures in ISOLDE

Tristan Ian Croll

University of Cambridge, Cambridge, United Kingdom

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3:20pm - 3:50pm
ID: 1033 / MS-97: 3
Biological and macromolecular crystallography
Invited lecture to session
MS: New methods to fight the pandemic
Keywords: Protein Data Bank; PDB; worldwide Protein Data Bank; structure data quality; biocuration; validation; OneDep; structure biology; macromolecular structure

Improving the quality of 3D structure data in the Protein Data Bank with coordinate versioning supported by OneDep

Jasmine Y. Young

RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey,Piscataway, United States of America

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3:50pm - 4:15pm
ID: 1000 / MS-97: 4
Biological and macromolecular crystallography
Oral/poster
MS: New methods to fight the pandemic
Keywords: SARS-CoV-2, main protease, neutron crystallography, protonation states, drug design

Neutron crystallography for drug design targeting SARS-CoV-2 viral proteins

Andrey Kovalevsky, Daniel Kneller, Leighton Coates

Oak Ridge National Lab, Oak Ridge, United States of America

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4:15pm - 4:40pm
ID: 1207 / MS-97: 5
Biological and macromolecular crystallography
Oral/poster
MS: New methods to fight the pandemic
Keywords: SARS-CoV-2, X-ray crystallography, multitemperature crystallography, protein structure, protein flexibility

The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro)

Ali Ebrahim1,2, Blake T. Riley2, Desigan Kumaran3, Babak Andi4,5, Martin R. Fuchs4, Sean McSweeney4,5, Daniel A. Keedy2,6,7

1Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE, England; 2Structural Biology Initiative, CUNY Advanced Science Research Center, New York, NY 10031; 3Biology Department, Brookhaven National Laboratory, Upton, NY 11973; 4National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973; 5National Virtual Biotechnology Laboratory (NVBL), US Department of Energy, Washington, DC, United States; 6Department of Chemistry and Biochemistry, City College of New York, New York, NY 10031; 7Ph.D. Programs in Biochemistry, Biology, and Chemistry, The Graduate Center – City University of New York, New York, NY 10016

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4:40pm - 5:05pm
ID: 1227 / MS-97: 6
Biological and macromolecular crystallography
Oral/poster
MS: Validation of cryoEM structures and maps, New methods to fight the pandemic
Keywords: cryo-EM; SARS-CoV-2; model validation; mutations

Validation of cryo-EM structures of SARS-CoV-2 and mapping genomic mutations

Agnel Praveen Joseph, Sony Malhotra, Martyn Winn

STFC, Scientific Computing Department, Harwell, Didcot, United Kingdom

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

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

 
2:45pm - 2:50pm
ID: 1832 / MS-98: 1
Introduction
Oral/poster

Introduction to session

Matteo Bosi, Adela Rodríguez-Romero



2:50pm - 3:20pm
ID: 705 / MS-98: 2
All topics
Invited lecture to session
MS: 2D type crystals and their heterostructures
Keywords: layered 2D materials, nanowires, GeS, cathodoluminescence, nanobeam electron diffraction

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

Eli Sutter, Peter Sutter

University of Nebraska-Lincoln, Lincoln, United States of America

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3:20pm - 3:50pm
ID: 1676 / MS-98: 3
Chemical crystallography, crystal structures
Invited lecture to session
MS: 2D type crystals and their heterostructures
Keywords: graphene, organic crystalline materials, SMAIS method, 2D conjugated polymers

Advances in organic 2D crystals

Xinliang Feng

Technische Universitaet Dresden, Dresden, Germany

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3:50pm - 4:10pm
ID: 794 / MS-98: 4
Chemical crystallography, crystal structures
Oral/poster
MS: Crystal chemistry with emerging technology, 2D type crystals and their heterostructures
Keywords: 2D layered single crystals, double perovskite, crystal growth, crystal structure, electrical properties

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

Valeria Murgulov1, Catherine Schweinle2, Michael Daub1,2, Harald Hillebrecht1,2, Michael Fiederle1

1Freiburg Materials Research Center FMF, Albert-Ludwigs-Universität Freiburg, Germany; 2Institute of Inorganic and Analytical Chemistry, Faculty of Chemistry and Pharmacy, Albert-Ludwigs-Universität Freiburg, Germany

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4:10pm - 4:30pm
ID: 801 / MS-98: 5
All topics
Oral/poster
MS: Structure solution and poorly crystalline materials, 2D type crystals and their heterostructures
Keywords: HRXRD, X-ray micro CT, wafer bonding, microfabrication, Impulse Current Bonding (ICB)

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

Aurelio Borzì1, Robert Zboray1, Simone Dolabella1,2, Alex Dommann1, Antonia Neels1,2

1Center for X-ray Analytics, Empa, Ueberlandstrasse 129, Dubendorf, Switzerland; 2Department of Chemistry, University of Fribourg, Avenue de l'Europe 20, 1700 Fribourg, Switzerland

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4:30pm - 4:50pm
ID: 288 / MS-98: 6
Bursary application
Oral/poster
MS: 2D type crystals and their heterostructures
Keywords: Bilbao Crystallographic Server, symmetry, layer groups, layer and multilayer materials

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

Gemma de la Flor1, Emre Tasci2, Luis Elcoro3, Gotzon Madriaga3, Juan Manuel Perez-Mato3, Yuri E. Kitaev4, Robert Evarestov5, Mois I. Aroyo3

1Institute of Applied Geosciences, Karlsruhe Institute of Technology, Karlsruhe, Germany; 2Department of Physics Engineering, Hacettepe University, Ankara, Turkey; 3Departamento de Física de la Materia Condensada, Universidad del País Vasco UPV/EHU, Leioa, Spain; 4Laboratory of Quantum-size Heterostructures, Ioffe Institute, Saint Petersburg, Russia; 5Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russia

Bibliography
[1] Aroyo, M. I., Perez-Mato, J. M., Capillas, C., Kroumova, E., Ivantschev, S., Madariaga, G., Kirov, A. & Wondratschek H. (2006). Z. Krist. 221,
15-27.
[2] Aroyo, M. I., Perez-Mato, J. M., Orobengoa, D., Tasci, E., de la Flor, G. & Kirov A (2011). Bulg. Chem. Commun. 43(2), 183-197.
[3] International Tables for Crystallography Vol. E: Subperiodic-Groups (2002), edited by Kopský and D.B. Litvin. Dordrecht: Kluwer Academic Publischers.
[4] de la Flor, G., Orobengoa, D., Evarestov, R. A., Kitaev, Y. E., Tasci, E. & Aroyo M. I. (2019). J. Appl. Cryst. 52, 1214-1221
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2:45pm - 5:10pmMS-99: Non-covalent interactions in crystal engineering II
Location: Club D
Session Chair: Giuseppe Resnati
Session Chair: Petra Bombicz

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

 
2:45pm - 2:50pm
ID: 1833 / MS-99: 1
Introduction
Oral/poster

Introduction to session

Giuseppe Resnati, Petra Bombicz



2:50pm - 3:20pm
ID: 753 / MS-99: 2
Chemical crystallography, crystal structures
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: Keywords: Selenocistinic acid, Chalcogen Bond, Glutathione peroxidase

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

Andrea Pizzi1, Tripathi Abhishek2,3,4, Andrea Daolio1, Zhifang Guo3, David Turner3,4, Glen Deacon3,4, Harkesh Singh2,4, Giuseppe Resnati1

1Politecnico di Milano, Milano, Italy; 2Indian Institute of Technology; 3Monash University; 4IITB-Monash Research Academy

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3:20pm - 3:50pm
ID: 853 / MS-99: 3
Chemical crystallography, crystal structures
Oral/poster
MS: Quantum crystallographic studies on intra/inter-molecular interactions, Non-covalent interactions in crystal engineering
Keywords: intermolecular interactions ; electrostatic energy ; crystal packing

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

Christian Jelsch1, Yvon Bibila Bisseyou2, Benoît Guillot1

1CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France; 2University Felix Houphouet-Boigny, Abidjan, Côte d'Ivoire

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3:50pm - 4:10pm
ID: 296 / MS-99: 4
Bursary application
Oral/poster
MS: Graphs, tilings and crystal structures, Non-covalent interactions in crystal engineering, Crystallization mechanisms of small molecule systems
Keywords: tenoxicam, solvates, keto–enolic tautomerization

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

Sergey G. Arkhipov1,2, Peter S. Sherin1,3, Alexey S. Kiryutin1,3, Vladimir A. Lazarenko4, Christian Tantardini5

1Novosibirsk State University, Novosibirsk, Russian Federation; 2Boreskov Institute of Catalysis SB RAS; 3International Tomography Center; 4National Research Center “Kurchatov Institute”; 5Center for Energy Science and Technology, Skoltech Skolkovo Institute of Science and Technology

Bibliography
[1] J. R. Patel , R. A. Carlton , T. E. Needham , C. O. Chichester and F. G. Vogt , Int. J. Pharm., 2012, 436 , 685 —706.

[2] R. G. Cantera , M. G. Leza and C. M. Bachiller , J. Pharm. Sci., 2002, 91 , 2240 —2251

[3] G. Bolla , P. Sanphui and A. Nangia , Cryst. Growth Des., 2013, 13 , 1988 —2003

[4] B. R. Beno , K.-S. Yeung , M. D. Bartberger , L. D. Pennington and N. A. Meanwell , J. Med. Chem., 2015, 58 , 4383 —4438
External Resource:
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4:10pm - 4:30pm
ID: 278 / MS-99: 5
Bursary application
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells, Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics), Methods, instrumentation (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas)
Keywords: High-pressure X-ray diffraction, Membrane Diamond Anvil Cells, Halogen bonding, Mechanical Twinning, Periodic DFT calculations

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

Vishnu Vijayakumar-Syamala1, Maxime Deutsch1, Emmanuel Aubert1, Massimo Nespolo1, Cyril Palin1, Emmanuel Wenger1, Arun Dhaka2, Marc Fourmigue2, Enrique Espinosa1

1Université de Lorraine, CNRS, CRM2, UMR 7036, Nancy 54000, France; 2Institut des Sciences Chimiques de Rennes (ISCR), UMR CNRS 6226, Université de Rennes 1, Campus de Beaulieu, 35042 Rennes, France

Bibliography
1)Raju, K. B.; Ranjan, S.; Vishnu, V. S.; Bhattacharya, M.; Bhattacharya, B.; Mukhopadhyay, A. K.; Reddy, C. M. Rationalizing Distinct Mechanical Properties of Three Polymorphs of a Drug Adduct by Nanoindentation and Energy Frameworks Analysis: Role of Slip Layer Topology and Weak Interactions. Crystal Growth & Design 2018, 18 (7), 3927–3937.

2)Shukla, R.; Dhaka, A.; Aubert, E.; Vijayakumar-Syamala, V.; Jeannin, O.; Fourmigué, M.; Espinosa, E. Understanding Reactivity and Assembly of Dichalcogenides: Structural, Electrostatic Potential, and Topological Analyses of 3 H -1,2-Benzodithiol-3-One and Selenium Analogs. Crystal Growth & Design 2020, 20 (12), 7704–7725. https://doi.org/10.1021/acs.cgd.0c00961.
External Resource:
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4:30pm - 4:50pm
ID: 475 / MS-99: 6
Bursary application
Oral/poster
MS: Stimuli-responsive crystalline compounds, Non-covalent interactions in crystal engineering
Keywords: cadmium(II), coordination polymers, cyanopyridine, flexible crystals

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

Mateja Pisačić, Marijana Đaković

Faculty of Science, University of Zagreb, Zagreb, Croatia

Bibliography
1. M. Pisačić, I. Kodrin, N. Matijaković, N. Chatterjee, C. L. Oliver, B.-M. Kukovec, M. Đaković, Reversible Temperature-Stimulated Single- Crystal-to-Single-Crystal Conformational Polymorph Transformation in Cadmium(II) Coordination Trimer with a Water Vapor Sorption/Desorption Potential. (2020) Cryst.Growth Des. 20, 401-413.
2. N. Politeo, M. Pisačić, M. Đaković, V. Sokol, B.-M. Kukovec, The first coordination compound of deprotonated 2-bromo­nicotinic acid: crystal structure of a dinuclear paddle-wheel copper(II) complex. (2020) Acta Cryst. E 76, 225-230.
3. N. Politeo, M. Pisačić, M. Đaković, V. Sokol, B.-M. Kukovec, The first coordination compound of 6-fluoronicotinate: the crystal structure of a one-dimensional nickel(II) coordination polymer containing the mixed ligands 6-fluoronicotinate and 4,4-bipyridine. (2020) Acta Cryst. E, 76, 500-505.
4. K. Varga, N. Lešić, B. Bogović, M. Pisačić, B. Panić, I. Biljan, I. Novak, H. Vančik, Thermally-Induced Reactions of Aromatic Crystalline Nitroso Compounds. (2019) ChemistrySelect, 4, 4709-4717.
5. M. Đaković, M. Borovina, M. Pisačić, C. B. Aakeröy, Ž. Soldin, B.-M. Kukovec, I. Kodrin, Mechanically Responsive Crystalline Coordination Polymers with Controllable Elasticity. (2018) Angew. Chem. Int. Ed. 57, 14801-14805.
External Resource:
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4:50pm - 5:10pm
ID: 1157 / MS-99: 7
Chemical crystallography, crystal structures
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: Halogen bonding; cocrystal; polycyclic aromatic hydrocarbons

Halogen Bonding for Aromatic Hydrocarbon Assembly in the Solid State

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

McGill University, Montreal, Canada

External Resource:
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5:10pm - 6:10pmAfternoon break 7: Coffee/tea
Location: Exhibition and poster area
5:10pm - 6:10pmPoster - 48 Fragment screening: Fragment screening
Session Chair: Alice Douangamath
Session Chair: Lisa J. Keefe

 

 
ID: 1975 / Poster - 48 Fragment screening: 1
Poster session abstracts
Poster

Poster session abstracts

Radomír Kužel



ID: 1479 / Poster - 48 Fragment screening: 2
Biological and macromolecular crystallography
Poster
MS: Fragment screening - 1 project, 100 datasets
Keywords: crystallographic fragment screening, spliceosome, protein-protein interaction, structure-guided drug design

Hundreds of starting points for spliceosomal PPI modulators identified by crystallographic fragment screening with the F2X-Universal Library

Tatjana Barthel1,3, Jan Wollenhaupt1, Gustavo M. A. Lima2, Markus C. Wahl3, Manfred S. Weiss1

1Helmholtz-Zentrum Berlin, Macromolecular Crystallography, Albert-Einstein-Str. 15, 12489 Berlin, Germany; 2MAX IV Laboratory, BioMAX, Fotongatan 2, 224 84 Lund, Sweden; 3Freie Universität Berlin, Institute of Chemistry and Biochemistry, Laboratory of Structural Biochemistry, Takustraße 6, 14195 Berlin, Germany

External Resource:
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ID: 1404 / Poster - 48 Fragment screening: 3
Biological and macromolecular crystallography
Poster
MS: Fragment screening - 1 project, 100 datasets, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation
Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics)
Keywords: Anaemia, Hypoxia-inducible factor (HIF), Prolyl-hydroxylases (PHDs), Oxygenases, Molidustat

HIF-Prolyl-Hydroxylase 2 Clinical Inhibitor Complex Structure and XChem Fragment-Based Screen Obtained with Succinate Co-Product Used as a Crystallisation Tool.

William D. Figg Jr1, Michael A. McDonough1, Yu Nakashima1,3, Rasheduzzaman Chowdhury1,2, Christopher J. Schofield1

1Department of Chemistry, University of Oxford, Oxford, United Kingdom; 2Cardiovascular Research Institute, University of California, San Fransciso, CA, United States; 3Institute of Natural Medicine, University of Toyama, Toyama, Japan

External Resource:
Video Link


ID: 1062 / Poster - 48 Fragment screening: 4
Biological and macromolecular crystallography
Oral/poster
MS: Fragment screening - 1 project, 100 datasets
Keywords: fragment screening, protein crystallography, drug discovery

Updates from FragMAX, a crystallographic fragment screening platform at MAX IV Laboratory

Tobias Krojer

MAX IV Laboratory, Lund University, PO Box 118, S-221 00 Lund, Sweden

External Resource:
Video Link
 
5:10pm - 6:10pmPoster - 49 Non-covalent: Non-covalent interactions in crystal engineering
Session Chair: Petra Bombicz
Session Chair: Giuseppe Resnati

 

 
ID: 1976 / Poster - 49 Non-covalent: 1
Poster session abstracts
Poster

Poster session abstracts

Radomír Kužel



ID: 1401 / Poster - 49 Non-covalent: 2
Chemical crystallography, crystal structures
Poster
MS: Non-covalent interactions in crystal engineering
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: host-guest complexes, macrocycle, pillar[n]arene

How guest molecules affect on the self-assembly of carboxylated pillar[5]arene in its complexes

Helena Lidia Butkiewicz, Sandra Kosiorek, Volodymyr Sashuk, Oksana Danylyuk

Insitute of Physical Chemistry Polish Academy of Sciences, Warsaw, Poland

External Resource:
Video Link


ID: 449 / Poster - 49 Non-covalent: 3
Bursary application
Poster
MS: Non-covalent interactions in crystal engineering
Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics)
Keywords: stacking, RAHB, CSD

Supramolecular arrangements in the crystal structures and the interaction energy calculations of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic contacts

Jelena Blagojevic Filipovic1, Snezana Zaric2

1Innovation Center of the Faculty of Chemistry, Belgrade, Serbia; 2Faculty of Chemistry, University of Belgrade, Serbia

Bibliography
Chapters in Books
J. P. Blagojević Filipović, M. B. Hall, S. D. Zarić, Stacking Interaction Potential Energy Surfaces of Square-Planar Metal Complexes Containing Chelate Rings, Advances in Inorganic Chemistry, Rudi van Eldik and Ralph Puchta, Elsevier, March, 2019.

Works in Scientific Journals
I. M. Stanković, J. P. Blagojević Filipović, S. D. Zarić, Carbohydrate – Protein Aromatic Ring Interactions Beyond CH/π Interactions: A Protein Data Bank Survey And Quantum Chemical Calculations, Int. J. Biol. Macromol, 2020, accepted.
D. P. Malenov, J. P. Blagojević Filipović, S. D. Zarić, Stacking interactions of the methylated cyclopentadienyl ligands in the crystal structures of transition metal complexes, 2020, Acta Cryst. B76, DOI: 10.1107/S2052520620002206.
D. B. Ninković, J. P. Blagojević Filipović, M. B. Hall, E. N. Brothers, S. D. Zarić, What Is Special about Aromatic−Aromatic Interactions? Significant Attraction at Large Horizontal Displacement, 2020, ACS Central Science, DOI: 10.1021/acscentsci.0c00005.
J. P. Blagojević Filipović, M. B. Hall, S. D. Zarić, Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum- Chemical Calculations. Cryst. Growth Des., 2019, 19, 5619-5628.
J. P. Blagojević, D. Ž. Veljković, S. D. Zarić, Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations, CrystEngComm, 2017, 19, 40 - 46.
J. P. Blagojević, G. V. Janjić, .S D. Zarić , Very Strong Parallel Interactions Between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings, Crystals, 2016, 6, 34.
J. P. Blagojević, S. D. Zarić, Stacking interactions of hydrogen-bridged rings stronger than stacking of benzene molecules, Chem. Commun, 2015, 51, 12989 - 12991.
D. Z. Vojislavljević-Vasilev, G. V. Janjić, V. B. Medaković, J. P. Blagojević, S. D. Zarić, Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water, ChemPhysChem, 2014, 15, 2386 – 2396.

Conferences
J. P. Blagojević Filipović, S. D. Zarić, Stacking Interactions of Planar Hydrogen-Bridged Rings, 1st International Conferences on Noncovalent Interactions (ICNI-2019), Lisbon, Portugal, 2019.
J. P. Blagojević Filipović, S. D. Zarić, Stacking Interactions of С6-aromatic rings and six-memberd resonance-assisted hydrogen-bridged rings, XXVI Conference of Serbian Crystallographic Society, Srebrno Jezero, Serbia, 2019.
J. P. Blagojević Filipović, S. D. Zarić, Crystallographic and quantum-chemical study of stacking interactions of resonance-assisted hydrogen-bridged rings, 7th Conference of the Young Chemists of Serbia, Belgrade, Serbia, 2019.
D. P. Malenov, J. P. Blagojević Filipović, M. B. Hall, S. D. Zarić, Stacking interactions of metal-chelate and hydrogen-bridged rings, Molecular Modeling in Chemistry and Biochemistry, Babes-Bolyai University, Cluj-Napoca, Romania, 2018.
J. P. Blagojević Filipović, M. B. Hall, S. D. Zarić, Stacking Interactions of Hydrogen-Bridged Rings. Analyses of Crystal Structures and Quantum Chemical Calculations, 14th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Society of Physical Chemists of Serbia, Belgrade, Serbia, 2018.
I. M. Stanković, J. P. Blagojević Filipović, S. D. Zarić, Interactions between Carbohydrates and Aromatic Amino Acids: A Crystallographic Survey, 25th Conference of the Serbian Crystallographic Society, Bajina Bašta, Serbia, 2018.
J. P. Blagojević Filipović, S. D. Zarić, Stacking Interactions of Resonance-Assisted Hydrogen- -Bridged Rings, 25th Conference of the Serbian Crystallographic Society, Bajina Bašta, Serbia, 2018.
J. P. Blagojević Filipović, D. Ž. Veljković, S. D. Zarić, Stacking Interactions between Hydrogen-Bridged Rings and C6-Aromatic Rings, 24th Conference of the Serbian Crystallographic Society, Vršac, Serbia, 2017.
J. P. Blagojević, S. D. Zarić, Stacking Interaction of Planar Saturated Hydrogen-Bridged Rings, 23th Conference of the Serbian Crystallographic Society, Andrevlje, Serbia, 2016.
G. V. Janjić, D. Z. Vojislavljević-Vasilev, V. B. Medaković, J. P. Blagojević, S. D. Zarić, The distribution of water molecules around C6-aromatic ring in crystal structures of small molecules and proteins, Summer School on Applied Supramolecular Chemistry, Belgrade, Serbia, 2014.
G. V. Janjić, V. B. Medaković, J. P. Blagojević, D. Z. Vojislavljević-Vasilev, S. D. Zarić, The Influence of Supramolecular Structures in Crystals on Interactions of Water Molecules and Aromatic Rings ., 21th Conference of the Serbian Crystallographic Society, Užice, Serbia, 2014.
D. Z. Vojislavljević, V. B. Medaković, J. P. Blagojević, G. V. Janjić, S. D. Zarić, Interactions between water molecule and C6-aromatic group with parallel-down orientation, International Summer School on Supramolecular Chemistry, Serbia, 2013.
J. P. Blagojević, D. Z. Vojislavljević, G. V. Janjić, S. D. Zarić, The study of parallel interactions between coordinating water molecule and aromatic group, International Workshop – Sensing Applications of Supramolecular Chemistry, Plovdiv, Bulgaria, 2013.
J. P. Blagojević, D. Z. Vojislavljević-Vasilev, А. S. Marković, G. V. Janjić, S. D. Zarić, Parallel alignment interactions of Coordinating Water Molecule and C6-Aromatic Group, 20th Conference of the Serbian Crystallographic Society, Avala, Serbia, 2013.
A. S. Marković, Z. Jović, J. P. Blagojević, D. Z. Vojislavljević, J. Andrić, G. V. Janjić, S. D. Zarić, Influence of Aqua Ligands’ Orientation on Stability of Aqua-Metal Complexes, 1st Conference of the Young Chemists of Serbia, Belgrade, Serbia, 2012.
Z. Jović, A. S. Marković, J. P. Blagojević, D. Z. Vojislavljević, J. Andrić, G. V. Janjić, S. D. Zarić, Orientations of Aqua Ligands in Crystal Structure of Hexaaqua-Metal Complexes, 19th Conference of the Serbian Crystallographic Society, Bela Crkva, Serbia, 2012.
D. Z. Vojislavljević, J. P. Blagojević, G. V. Janjić, D. Ž. Veljković, S. D. Zarić, Theoretical Study of O-H/π Interactions between Coordinated and Non-Coordinated Water Molecule with C6-Aromatic Ring, 49th Meeting of the Serbian Chemical Society, Kragujevac, Serbia, 2011.
External Resource:
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ID: 862 / Poster - 49 Non-covalent: 4
Chemical crystallography, crystal structures
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: polymorphism; co-crystal; Ag(I) coordination polymer; curcumin; ethylcellulose

Polymorphism and structural characterization of a Silver(I) coordination polymer: an inorganic-polymer co-former in the preparation of curcumin containing co-crystals

Francesca Scarpelli1, Massimo La Deda1, Giuseppe Di Maio1, Renata De Rose1, Iolinda Aiello1, Mario Amati2, Alessandra Crispini1

1Università della Calabria, Arcavacata di Rende , Italy; 2Università della Basilicata, Potenza, Italy

External Resource:
Video Link


ID: 1054 / Poster - 49 Non-covalent: 5
Chemical crystallography, crystal structures
Poster
MS: Non-covalent interactions in crystal engineering
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: enantiomer separation, double salt, stereochemistry, hydrogen bonding, halogen interactions

A bug in enantiomer separation: double salt formation – diastereomeric and double salt structures of 1-cyclohexylethylammonium 2- and 4-chloromandelate

Sourav De1, Laura Bereczki1,2, Amit Zodge3, Márton Kőrösi3, Tamás Holczbauer1,4, Edit Székely3, Petra Bombicz1

1Chemical Crystallography Research Laboratory, Research Centre for Natural Sciences, Hungary; 2Plasma Chemistry Research Group, Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungary; 3Department of Chemical and Environmental Process Engineering, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Budapest, Hungary; 4Organocatalysis Research Group, Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary

External Resource:
Video Link


ID: 1211 / Poster - 49 Non-covalent: 6
Chemical crystallography, crystal structures
Poster
MS: Non-covalent interactions in crystal engineering
Keywords: Clopamide, solvatomorphs, polymorphs, isostructural, copper(II) complexes

Structural study of Clopamide drug and copper (II) complexes under different crystallization conditions

G. Tamás Gál, Nóra V. May, Petra Bombicz

Centre for Structural Science, Research Centre for Natural Sciences, Budapest, Hungary

External Resource:
Video Link


ID: 118 / Poster - 49 Non-covalent: 7
Chemical crystallography, crystal structures
Poster
MS: Non-covalent interactions in crystal engineering
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: CSD, Intermolecular interactions, metallocenes, electrostatic complementarity

Interaction between metallocene units

Goran A. Bogdanovic, Sladjana B. Novakovic

Vinca Institute of Nuclear Sciences, University of Belgrade, Belgrade, Serbia



ID: 1070 / Poster - 49 Non-covalent: 8
Chemical crystallography, crystal structures
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: aromatic stacking; H-bonds; halogen interactions; molecular conformation; molecular Voronoi surface

Two sides of a molecular surface for analysis of non-covalent interactions

Anna V. Vologzhanina, Alexander A. Korlyukov

A.N. Nesmeyanov Institute of Organoelement Compounds, RAS, Moscow, Russian Federation

External Resource:
Video Link


ID: 1696 / Poster - 49 Non-covalent: 9
Poster sessions
Poster
Posters only: Non-covalent interactions in crystal engineering
Keywords: cocrystals; purine alkaloids; grinding cocrystallization; supramolecular synthons; X-ray structural analysis

Synthesis and supramolecular analysis of novel purine alkaloid cocrystals with trimesic and hemimellitic acids

Mateusz Gołdyn, Daria Larowska, Elżbieta Bartoszak-Adamska, Weronika Nowak

Department of Chemistry, Adam Mickiewicz University, 61-614 Poznań, Poland

External Resource:
Video Link


ID: 1421 / Poster - 49 Non-covalent: 11
Chemical crystallography, crystal structures
Poster
MS: Non-covalent interactions in crystal engineering
Keywords: Crystal Engineering, Polymorphism, Halogen Bonding, Organic Co-Crystals

Tailoring Crystal Structures and Polymorphs of Halogen-Bonded Supramolecular Assemblies: Co-Crystals of Hexahalogenated Benzenes and 2,3,5,6-Tetramethylpyrazine

Rama K. El-khawaldeh, Shubha S. Gunaga, David L. Bryce

Department of Chemistry & Biomolecular Sciences, University of Ottawa, Ottawa, Canada

External Resource:
Video Link


ID: 1047 / Poster - 49 Non-covalent: 13
Chemical crystallography, crystal structures
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: Organic-inorganic hybrid compound, rhodium (III) halide; iron (III) halide; α, ω-diammonioalkane, crystal engineering; non-covalent intermolecular interactions

Synthesis and single crystal structure determination of a new mixed-metal organic–inorganic hybrid of discrete transition metal halide complexes and α, ω-diammonioalkane assembled through non-covalent intermolecular interactions : [NH3(CH2)6NH3]4[RhCl6][FeCl4]Cl4

Mahsa Armaghan, Walter Frank

Heinrich Heine University of Duesseldorf, Düsseldorf, Germany

External Resource:
Video Link


ID: 471 / Poster - 49 Non-covalent: 14
Bursary application
Oral/poster
MS: Non-covalent interactions in crystal engineering
Keywords: steric hindrance; hydrogen bond; hydrates; amine;

Influence of steric hindrance on the hydrates formation. The case of 2,2,6,6-tetramethylpiperidine and 3,3,5,5-tetramethylmorpholine

Pawel Socha, Bernadeta Prus, Łukasz Dobrzycki, Roland Boese, Michal Ksawery Cyrański

University of Warsaw, Warsaw, Poland

Bibliography
1. P. Socha, B. Prus, Ł. Dobrzycki, R. Boese, M. K. Cyrański, “Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine – a structural and computational study”, CrystEngComm, 23 (2021), 1251-12621
2. F. D. Mendi, A. Sh. Saljooghi, M. Ramezani, R. Kruszynski ,M. Poupon, M. Kucerakova, V. Huch, P. Socha, M. Babaei, M. Alibolandi, “Five new complexes with deferiprone and N,N-donor ligands: evaluation of cytotoxicity against breast cancer MCF-7 cell line and HSA-binding determination”, Journal of Biomolecular Structure
and Dynamics,(2020), DOI: 10.1080/07391102.2020.1782769
3. T. Wojciechowski, Z. Ochal, P. Socha, Ł. Dobrzycki, W. Ziemkowska, „Reactions of β‐keto sulfones with t‐butyl aluminum compounds: Reinvestigation of tri‐t‐butyl aluminum synthesis”, Applied Organometallic Chemistry,
34 (2020), e5961.
4. P. Wałejko, J. Bukowicki, Ł. Dobrzycki, P. Socha, K. Paradowska, „Phenyl glycosides – Solid-state NMR, X-ray diffraction and conformational analysis using genetic algorithm”, Chemical Physics 519 (2019), 126-136
5. P. Wałejko, Ł. Dobrzycki, A. Ratkiewicz, P. Socha, S. Witkowski, M.K. Cyrański, „An X-ray and Natural Bond Orbital (NBO) structural study of α-tocopheryl and 2,2,5,7,8-pentamethylchroman-6-yl succinates”, Journal of Saudi Chemical Society 23(3) (2019), 365-377
6. L. Dobrzycki, P. Socha, A. Ciesielski, R. Boese, M.K. Cyrański, „Formation of Crystalline Hydrates by Nonionic Chaotropes and Kosmotropes: Case of Piperidine”, Crystal Growth and Design 19(2) (2019), 1005-1020
7. D. Basiak, Ł. Dobrzycki, P. Socha, P. Rzepinski, A. Plichta, K. Bujnowski, L. Synoradzki, N. Orlowska, W. Ziemkowska, „Aminophenolates of aluminium, gallium and zinc: Synthesis, characterization and polymerization activity”, Applied Organometallic Chemistry 31 (2017), e3748
8. D. Basiak, T. Wojciechowski, A. Plichta, Z. Ochal, P. Socha, P. Rzepinski, Ł. Dobrzycki,W. Ziemkowska, „Chiral dialkylaluminum 6,7-dihydro-5H-pyrrolo[1,2-a] imidazol-7-olates: Synthesis, characterization and polymerization activity”, Journal of Organometallic Chemistry 848 (2017), 302-308
9. D. Basiak, W. Ziemkowska, P. Socha, Ł. Dobrzycki, Z. Ochal, E. Pindelska, „Coordination modes of 2-mercapto-1,3-benzothiazolate in gallium and indium complexes”, Journal of Coordination Chemistry 70 (2017),1528-1535
10. E. Jaskowska, D. Basiak, Ł. Dobrzycki, P. Rzepinski, P. Socha, C. Cadar, I. Justyniak, T. Wojciechowski, W. Ziemkowska, „Reactions of trialkyl aluminum and trialkyl gallium with the N-tert-butyl amide of succinic acid: Molecular and supramolecular structures of the products”, Journal of Organometallic Chemistry 819 (2016), 228-236,
11. P. Socha, Ł. Dobrzycki, „Crystal structure of 4,4 '-bipiperidinium dichloride 0.12 hydrate, C10H22N2Cl2 center dot 0.12 H2O” Zeitschrift fur Kristallographie-New Crystal Structures 231 (2016), 693-694
12. K. Ostrowska, D. Maciejewska, Ł. Dobrzycki, P. Socha, „Solid state structure by X-ray and C-13 CP/MAS NMR of new 5-[2-(N,N-dimethylamino)ethoxy]-4,7-dimethylcoumarins”, Journal of Molecular Structure 1112 (2016), 25-35
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ID: 393 / Poster - 49 Non-covalent: 15
Bursary application
Poster
MS: Materials for energy conversion and storage, Non-covalent interactions in crystal engineering, Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics)
Keywords: sigma-hole, CSD, DFT

σ-hole interaction properties of divalent sulfur

Albert Singa Lundemba

University of Kinshasa, Kinshasa, Congo, Democratic Republic of the

Bibliography
Bibelayi, D. ; Lundemba, A.S. ; Allen, F.H. ; Galek, P.T.A. ; Pradon, J. ; Reilly, A.M. ; Groom, C.R.; Yav, Z.G. “Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones » acta cryst. B27(2016).
 Dikima D. Bibelayi, Pitchouna I. Kilunga, Albert S. Lundemba, Mathieu k. Bokolo, Puis t. Mpiana, Philippe v. Tsalu, Juliette Pradon, Colin c. Groom, Celine w. Kadima, Luc Van Meervelt, Zephyrin g. Yav. « Interaction of iron (iii)-5,10,15,20-tetrakis (4-sulfonatophenyl) porphyrin with chloroquine, quinine and quinidine » crystal structure theory and application, 2017, 6, 25-38.
 Lundemba Singa a., Bibelayi Dikima, Juliette Pradon, Anthony m. Reilly, Muswema l. Jeremie, Colin r. Groom, and Zephyrin g. Yav “sigma-hole bonding at r1-se-r2 donors” iucr2017-abstract (2017).
 Kilembe, J.T.,Lundemba, A.S., Bibelayi, D.D., Ndefi, G.M.,Pradon, J. and Yav, Z.G. (2019) “Docking of Human Heat Shock Protein 90 with Selenoderivatives of Geldanamycin”. Crystal Structure Theory and Applications, 8, 13-27.


ID: 1514 / Poster - 49 Non-covalent: 16
Chemical crystallography, crystal structures
Poster
MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), Non-covalent interactions in crystal engineering
Keywords: Hypodiphosphate, organic-inorganic hybrid, crystal structure, anionic network, thiazolium salts

Architecture of hydrogen-bonded anionic substructure vs cation type in thiazolium hypodiphosphates

Daria Barbara Budzikur, Katarzyna Anna Ślepokura

University of Wrocław, Wrocław, Poland

External Resource:
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ID: 1474 / Poster - 49 Non-covalent: 17
Chemical crystallography, crystal structures
Poster
MS: Non-covalent interactions in crystal engineering
Keywords: Bisphenol A, Functional molecule, X-ray structure analysis, Solvates

The crystal structure of four solvates of a bisphenol derivative.

Mizuki Fujino1, Saori Gontani1, Takeshi Nakamura2, Shinya Matsumoto1

1Yokohama National Univerity, Yokohama, Japan; 2Mitsubishi Chemical Corporation Osaka R&D Center, Osaka, Japan

External Resource:
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ID: 1644 / Poster - 49 Non-covalent: 18
Chemical crystallography, crystal structures
Poster
MS: Non-covalent interactions in crystal engineering
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: Pi-pi stacking, non-covalent interactions, crystal engineering

Controlling π-Stacking Interactions in a Series of Novel Heteroacene Derivatives

Lana Klara Hiscock, Maly Kenneth, Dawe Louise

Wilfrid Laurier University, Waterloo, Canada

External Resource:
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ID: 1884 / Poster - 49 Non-covalent: 19
Poster sessions
Poster
Posters only: Non-covalent interactions in crystal engineering
Keywords: DFMO, supramolecular synthon, antiviral and anticancer pan-drug

The first supramolecular consideration on crystal of DFMO – promising antiviral and anticancer pan-drug

Joanna Bojarska

Technical University of Lodz, Poland, Lodz, Poland

 
5:10pm - 6:10pmPoster - 50 High Pressure: High Pressure Crystallography
Session Chair: Przemyslaw Dera
Session Chair: Jon Henry Eggert
Session Chair: Lars Ehm
Session Chair: Vitali Prakapenka

 

 
ID: 1977 / Poster - 50 High Pressure: 1
Poster session abstracts
Poster

Poster session abstracts

Radomír Kužel



ID: 659 / Poster - 50 High Pressure: 2
All topics
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells, High pressure crystallography
Keywords: High-pressure research, photon-counting x-ray detector, cadmium telluride, powder diffraction, time-resolved

EIGER2 CdTe detectors for hard X-ray research under extreme conditions

Tilman Donath, Max Burian, Stefan Brandstetter

DECTRIS Ltd., 5405 Baden-Daettwil, Switzerland

External Resource:
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ID: 381 / Poster - 50 High Pressure: 3
Bursary application
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells, High pressure crystallography
Keywords: completeness, diamond anvil cell, high pressure, methodology

Completeness of data in XRD experiments using Diamond Anvil Cell

Daniel Tchoń, Anna Makal

Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland

Bibliography
> D. Tchoń, D. Trzybiński, A. Wrona-Piotrowicz, A. Makal, Polymorphism and resulting luminescence properties of 1-acetylpyrene, CrystEngComm 21, 5845 (2019)
> D. Tchoń, A. Makal, Structure and piezochromism of pyrene-1-carbaldehyde at high pressure, Acta Cryst B 75, 343 (2019)
> D. Tchoń, A. Makal, M. Gutmann, K. Woźniak, Doxycycline hydrate and doxycycline hydrochloride dihydrate – crystal structure and charge density analysis, Zeitschrift fur Kristallographie - Crystalline Materials 233, 649 (2018)
External Resource:
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ID: 273 / Poster - 50 High Pressure: 4
Bursary application
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells, High pressure crystallography, Non-covalent interactions in crystal engineering
Keywords: Crystal structure, L-Arg homologue, Hydrogen bond, High pressure, SHG

Pressure dependence of crystal and molecular structure and NLO response of L-Arg homologue salts.

Piotr Rejnhardt1, Jan K. Zaręba2, Andrzej Katrusiak3, Marek Daszkiewicz1

1Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-950 Wrocław 2, P.O. Box 1410, Poland; 2Advanced Materials Engineering and Modelling Group, Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland; 3Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, Poznań, 61-614, Poland

Bibliography
Rejnhardt, P., Baran, J., & Daszkiewicz, M. (2019). Phase transition in polar 2-nitroanilinium nitrate. Graph-set approach of hydrogen bonding patterns and analysis of vibrational spectra. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 207. https://doi.org/10.1016/j.saa.2018.09.041

Rejnhardt, P., Drozd, M., & Daszkiewicz, M. (2020). Phase transition in 2-nitroanilinium bisulphate. Graph-set analysis, spectroscopic and theoretical studies. Journal of Molecular Structure, 127772. https://doi.org/10.1016/j.molstruc.2020.127772

Rejnhardt P. & Daszkiewicz M. (2021) Crystal structure, theoretical and vibrational analysis of isostructural salts of l-arginine analogue, (S)-2-amino-3-guanidinopropanoic acid. Journal of Molecular Structure, Volume 1229, 5 April 2021, 129620. https://doi.org/10.1016/j.molstruc.2020.129620

Rejnhardt, P., Daszkiewicz, M. Crystal structure and vibrational spectra of salts of 1H-pyrazole-1-carboxamidine and its protonation route. Struct Chem (2020). https://doi.org/10.1007/s11224-020-01671-0
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ID: 1520 / Poster - 50 High Pressure: 5
All topics
Poster
MS: Crystallography using large volume presses and diamond anvil cells, High pressure crystallography, Disordered materials: spectroscopic and scattering techniques
Keywords: site disorder, neutron diffraction, high pressure, maximum entropy method, pair distribution function

Reinvestigation of site-disorder in dense ice by in-situ neutron diffraction techniques

Keishiro Yamashita1, Kazuki Komatsu1, Stefan Klotz2, Oscar Fabelo3, Maria Teresa Fernández-Díaz3, Jun Abe4, Shinichi Machida4, Tetsuo Irifune6, Takanori Hattori5, Toru Shinmei6, Kazumasa Sugiyama7, Toru Kawamata7, Hiroyuki Kagi1

1Geochemical Research Center, Graduate School of Science, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo, 113-0033, Japan; 2IMPMC, UMR 7590, Sorbonne Université, Paris, France; 3Institut Laue-Langevin, Grenoble, France; 4Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society, IQBRC Bldg, 162-1 Shirakata, Tokai, Naka, Ibaraki 319-1106, Japan; 5J-PARC Center, Japan Atomic Energy Agency, 2-4 Shirakata, Tokai-mura, Ibaraki 319-1195, Japan; 6Geodynamics Research Center, Ehime University, Matsuyama 790-8577, Japan; 7Institute for Materials Research, Tohoku University, Sendai, Japan

External Resource:
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ID: 1509 / Poster - 50 High Pressure: 6
All topics
Poster
MS: High pressure crystallography
Posters only: Methods, instrumentation (if it does not fit to any specific topics)
Keywords: Uniaxial pressure, Single crystal diffraction, Synchrotron beamline, Mn3Ge

Uniaxial pressure in a High-resolution X-ray Diffraction environment

Vinícius E. S. Frehse1,2, Gustavo A. Lombardi1,2, José C. Corsaletti Filho1, Cris Adriano2, Ricardo D. dos Reis1, Guilherme A. Calligaris1

1Brazilian Synchrotron Light Laboratory, Brazilian Center for Research in Energy and Materials, Campinas, SP, 13083-970, Brazil; 2Institute of Physics "Gleb Wataghin", University of Campinas – UNICAMP, 13083-859, Campinas, SP, Brazil

External Resource:
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ID: 1489 / Poster - 50 High Pressure: 7
Physics and fundamental crystallography
Poster
MS: High pressure crystallography
Keywords: IUCr2021, abstracts, X-ray powder diffraction, mechanochemistry, in situ

In situ XRPD of the synthesis of corundum from boehmite during ball milling.

Tobias Rathmann1, Hilke Petersen1, Steffen Reichle1, Martin Etter2, Amol P. Amrute1, Wolfgang Schmidt1, Claudia Weidenthaler1

1Max-Planck-Institut für Kohlenforschung, Heterogeneous Catalysis, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany; 2Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85, 22607 Hamburg, Germany

External Resource:
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ID: 1709 / Poster - 50 High Pressure: 8
Physics and fundamental crystallography
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: superconductivity, amorphous density, metavalent

Polyamorphizationinduced superconductivity in Sb2Se3

Wenge Yang

Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai, China, People's Republic of

External Resource:
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ID: 1783 / Poster - 50 High Pressure: 9
All topics
Oral/poster
MS: High pressure crystallography
Keywords: Impact energy; Mechanochemical synthesis; Phase transformation; Mill

New materials development utilizing mechanochemical synthesis

Phuong Quang Hoang Nguyen1, Warren McKenzie1, Dongzhou Zhang1,2, Jingui Xu1,2, Robert Rapp1, John Phillip Bradley1, Przemyslaw Dera1

1Hawaii Institute of Geophysics and Planetology, University of Hawaii at Manoa, Honolulu, Hawaii 96822, USA; 2GeoSoiEnviro CARS, Argonne National Laboratory, University of Chicago, Argonne, Illinois 60439, USA

External Resource:
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ID: 1706 / Poster - 50 High Pressure: 10
Physics and fundamental crystallography
Oral/poster
MS: Phase transitions in complex materials (structure and magnetism), Crystallography using large volume presses and diamond anvil cells, High pressure crystallography
Posters only: Structure and phase transitions in advanced materials
Keywords: Topological Insulator; High Pressure; Density Functional Theory; Phase Transition

Exploring the high pressure bcc alloy phase of topological Insulator PbBi4Te7: synchrotron x-ray diffraction measurement and DFT simulations

Brahmanad Chakraborty1,2, Sumita Sura2, Nandini Garg1,2

1Bhabha Atomic Research Centre India, Mumbai, India; 2Homi Bhabha national institute Mumbai India

External Resource:
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ID: 1656 / Poster - 50 High Pressure: 11
Physics and fundamental crystallography
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells, High pressure crystallography
Keywords: High pressure, synchrotron X-ray techniques, XRD, XPCS, tomography

Researches on pressure induced phase transitions using multiple synchrotron X-ray techniques: From crystalline to non-crystalline samples

Luhong Wang1, Arthur Haozhe Liu2

1Harbin Institute of Technology, Harbin, China, People's Republic of; 2HPSTAR, Beijing, China, People's Republic of

 
5:10pm - 6:10pmPoster - 51 Stimuli: Stimuli-responsive crystalline compounds
Session Chair: Chiara Massera
Session Chair: Ivan Halasz

 

 
ID: 1978 / Poster - 51 Stimuli: 1
Poster session abstracts
Poster

Poster session abstracts

Radomír Kužel



ID: 1720 / Poster - 51 Stimuli: 2
Chemical crystallography, crystal structures
Poster
MS: Stimuli-responsive crystalline compounds
Keywords: Flexible Crystals, Polymorphs, Waveguides

Polymorphic tuning of a flexible organic crystal optical waveguide

Torvid Feiler1,2, Biswajit Bhattacharya1, Adam Michalchuk1, Seon-Young Rhim2, Vincent Schröder2,3, Emil List-Kratochvil2,3, Franziska Emmerling1,2

1Federal Institute for Materials Research and Testing (BAM); 2Humboldt-Universität zu Berlin; 3Helmholtz-Zentrum Berlin für Materialien und Energie

External Resource:
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ID: 1701 / Poster - 51 Stimuli: 3
Chemical crystallography, crystal structures
Poster
MS: Stimuli-responsive crystalline compounds
Keywords: Mechanical flexibility; Coordination polymer; ab initio simulations

Mechanical Flexibility in 1D Coordination Polymer Crystals

Biswajit Bhattacharya, Adam Michalchuk, Franziska Emmerling

Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin, Germany

External Resource:
Video Link


ID: 710 / Poster - 51 Stimuli: 4
Bursary application
Oral/poster
MS: Stimuli-responsive crystalline compounds, Non-covalent interactions in crystal engineering
Keywords: Flexible Crystal; Green Fluorescent Protein Chromophore; Mechanical Property; Fluorescence Properties; π-Stacking Interactions.

Mechanical-Bending-Induced Fluorescence Enhancement in Plastically Flexible Crystals of a GFP Chromophore Analogue

Saikat Mondal, C. Malla Reddy, Prasun K Mandal

IISER Kolkata, Mohanpur, India

Bibliography
[1] Reddy, C. M., Krishna, G. R. & Ghosh, S. (2010), CrystEngComm, 12, 2296.
[2] Hayashi, S. & Koizumi, T. (2016), Angew. Chem. Int. Ed. 55, 2701.
[3] Bhattacharya, B., Roy, D., Dey, S., Puthuvakkal, A., Bhunia, S., Mondal, S., Chowdhury, R., Bhattacharya, M., Mandal, Mrinal., Manoj, K., Mandal, P. K. & Reddy, C. M. (2020), Angew. Chem. Int. Ed. 59, 19878.
[4] Fabbiani, P. A. & Pulham, C. R. (2006), Chem. Soc. Rev. 35, 932.
[5] Annadhasan, M., Agrawal, A. R., Bhunia, S., Pradeep, V. V., Zade, S. S., Reddy, C. M. & Chandrasekar, R. (2020), Angew. Chem. Int. Ed. 59, 13852.
External Resource:
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ID: 712 / Poster - 51 Stimuli: 5
Bursary application
Oral/poster
MS: Stimuli-responsive crystalline compounds
Keywords: crystal engineering; organic plastic crystals; ductility & malleability; adaptable electronics; dihydrogen bonding

Metal-like Ductility and Malleability in Organic Plastic Crystals

Amit Mondal, Biswajit Bhattacharya, Susobhan Das, Surojit Bhunia, Rituparno Chowdhury, Somnath Dey, C. Malla Reddy

IISER Kolkata, Mohanpur, India

Bibliography
[1] Saha, S., Mishra, M. K., Reddy, C. M. & Desiraju, G. R. (2018). Acc. Chem. Res. 51, 2957-2967.
[2] Mondal, A., Bhattacharya, B., Das, S., Bhunia, S., Chowdhury, R., Dey, S., & Reddy, C. M. (2020). Angew. Chem. Int. Ed. 59, 2-12.
[3] Harada, J., Shimojo, T., Oyamaguchi, H., Hasegawa, H., Takahashi, Y., Satomi, K., Suzuki, Y., Kawamata, J. & Inabe, T. (2015). Nat. Chem 8,
946-952.
[4] Li, B., Kawakita, Y., Kawamura, S. O., Sugahara, T., Wang, H., Wang, J., Chen, Y., Kawaguchi, S. I., Kawaguchi, S., Ohara, K., Li, K., Yu, D.,
Mole, R., Hattori, T., Kikuchi, T., Yano, S. I., Zhang, Z., Zhang, Z., Ren, W., Lin, S., Sakata, O., Nakajima, K. & Zhang, Z. (2019). Nature,
567, 506-510.
[5] Das, S., Mondal, A. & Reddy, C. M. (2021). Chem. Soc. Rev. 49. 8878-8896.
External Resource:
Video Link
 
5:10pm - 6:10pmPoster - 52 Time-resolved: Time resolved phase evolution, interaction and crystallization in soft matter
Session Chair: Jrjeng Ruan
Session Chair: Mitsuhiro Shibayama

 

 
ID: 1979 / Poster - 52 Time-resolved: 1
Poster session abstracts
Poster

Poster session abstracts

Radomír Kužel



ID: 452 / Poster - 52 Time-resolved: 2
Bursary application
Poster
MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Posters only: Crystallographic analysis of films and surfaces
Keywords: Protein Crystallization, SAXS, SANS, Langmuir films, XSW

The organization of stable pre-crystallization phase from oligomers in lysozyme solution with different precipitates and the thin films formation at the air-liquid/air-substrate interfaces from the crystallization solutions

Margarita Marchenkova1, Kseniia Ilina1, Anastasiia Boikova1, Petr Konarev1, Alexey Seregin2, Yulia Dyakova2, Yury Pisarevskiy1, Mikhail Kovalchuk2

1Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of Russian Academy of Sciences; 2National Research Centre “Kurchatov Institute”

Bibliography
1.A.V. Kazak, M.A. Marchenkova, T.V. Dubinina, A.I. Smirnova, L.G. Tomilova, A.V. Rogachev, D.N. Chausov, A.A. Stsiapanau, N.V. Usol’tseva. Self-organization of octa-phenyl-2,3-naphthalocyaninato zinc floating layers. New journal of chemistry. 2020. Vol. 44. P. 3833-3837 (IF 3.069, DOI: 10.1039/C9NJ06041C, Q1)
2.A.V. Kazak, M.A. Marchenkova, A.I. Smirnova, A.Yu. Seregin, A.V. Rogachev, J. Warias, B. Murphy, E.Yu. Tereschenko, N.V. Usol’tseva. Floating layer structure of mesogenic phthalocyanine of A3B-type. Mendeleev communications. 2020. Vol. 30. № 2. P. 52-54 (IF 2.010, DOI: 10.1016/j.mencom.2020.01.017, Q2)
3.M.A. Marchenkova, I.P. Kuranova, V.I. Timofeev, A.S. Boikova, P.V. Dorovatovskii, Y.A. Dyakova, K.B. Ilina, Y.V. Pisarevskiy, M.V. Kovalchuk. The binding of precipitant ions in the tetragonal crystals of hen egg white lysozyme. Journal of Biomolecular Structure and Dynamics. 2019. Dec 6: 1-13 (IF 3.31 DOI: 10.1080/07391102.2019.1696706, Q2)
4.A. Smirnova, A. Kazak, M. Kovaleva, M. Marchenkova, A. Rogachev, D. N. Chausov, E. Glukhovskoy, N. Usol'tseva. BAM and GID structural investigation of 1,4,8,11,15,18-hexahexyloxy-22,23,24,25-tetrachlorophthalocyanine floating layers. Journal of Physics: Conference Series. 2019. Vol. 1309. P. 012023 (IF 0.69 DOI: 10.1088/1742-6596/1309/1/012024, Q3)
5.M.V. Kovalchuk, A.S. Boikova, Y.A. Dyakova, K.B. Ilina, P.V. Konarev, M.A. Marchenkova, P.A. Prosekov, A.V. Rogachev, A.Yu. Seregin. Structural characteristics of lysozyme Langmuir layers grown on a liquid surface from an oligomeric mixture formed in the early stages of lysozyme crystallization. Thin Solid Films. 2019. Vol. 677. P. 13-21 (IF 1.888, DOI: 10.1016/j.tsf.2019.02.051, Q2)
6.A.M. Popov, A.S. Boikova, V.V. Volkov, Yu.A. Dyakova, K.B. Ilina, P.V. Konarev, M.A. Marchenkova, G.S. Peters, Yu.V. Pisarevsky, M.V. Kovalchuk. Microfluidic Cell for Studying the Precrystallization Stage Structure of Protein Solutions by Small-Angle X-Ray Scattering. Crystallography Reports. 2018. Vol. 63. № 5. P. 713–718 (IF 0.751, DOI: 10.1134/S0023476118050235, Q2)
7.A.S. Boikova, Y.A. Dyakova, K.B. Ilina, P.V. Konarev, A.E. Kryukova, A.I. Kuklin, M.A. Marchenkova, B.V. Nabatov, A.E. Blagov, Y.V. Pisarevsky, M.V. Kovalchuk. Octamer formation in lysozyme solutions at the initial crystallization stage detected by small-angle neutron scattering. Acta Crystallographica Section D. 2017. D73. P. 591–599 (IF 3.227, DOI: 10.1107/S2059798317007422, Q1)
8.M.V. Kovalchuk, A.S. Boikova, Yu.A. Dyakova, M.A. Marchenkova, A.M. Opolchentsev, Yu.V. Pisarevsky, P.A. Prosekov, A.Yu. Seregin. Modification of the Langmuir–Schaefer Method for Fabrication of Ordered Protein Films. Crystallography Reports. 2017. Vol. 62. №4. P. 632–638 (IF 0.751, DOI: 10.1134/S1063774517040125, Q2)
9.M.V. Kovalchuk, A.E. Blagov, Y.A. Dyakova, A.Y. Gruzinov, M.A. Marchenkova, G.S. Peters, Y.V. Pisarevsky, V.I. Timofeev, V.V. Volkov. Investigation of the initial crystallization stage in lysozyme solutions by small-angle X-ray scattering. Crystal Growth & Design. 2016. Vol. 16. № 4. P. 1792-1797 (IF 4.153, DOI: 10.1021/acs.cgd.5b01662, Q1)
10.Y.A. Dyakova, M.A. Marchenkova, A.Y. Seregin, L.R. Imamova, E.Y. Tereschenko, V.V. Klechkovskaya, M.V. Kovalchuk, A.S. Alekseev. Orientation of donor-acceptor dyad molecules in Langmuir-Schaefer monolayers revealed by X-ray reflectometry. Mendeleev communications. 2016. Vol. 26. № 2. P. 149-151 (IF 2.010, DOI: 10.1016/j.mencom.2016.03.023, Q2)
11.А.V. Kazаk, N.V. Usol’tseva, A.I. Smirnova, Yu.А. Dyakova, М.А. Маrchenkova, B.V. Nabatov, Е.Yu. Tereschenko, I.V. Kholodkov. Optical properties and supramolecular organization of mix-substituted phthalocyanine holmium complex in Langmuir-Schaefer films. Macroheterocycles. 2015. Vol. 8. № 3. P. 284-289 (IF 1.086, DOI: 10.6060/mhc150972k, Q3)
12.M.A. Marchenkova, Y.A. Dyakova, E.Y. Tereschenko, M.V. Kovalchuk, Y.A. Vladimirov. The cytochrome c complexes with cardiolipin monolayer formed under different surface pressure. Langmuir. 2015. Vol. 31. № 45. P. 12426-12436 (IF 3.683, DOI: 10.1021/acs.langmuir.5b03155, Q1)
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ID: 454 / Poster - 52 Time-resolved: 3
Bursary application
Poster
MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics)
Keywords: Protein Oligomers, Protein solution, Protein Crystallization, Crystal Growth, SAXS

The formation of pre-crystallization oligomers in protein solutions during crystal growth

Kseniia Ilina1, Anastasiia Boikova1, Margarita Marchenkova1, Yury Pisarevskiy1, Yuliia Dyakova2, Mikhail Kovalchuk2

1Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of Russian Academy of Sciences; 2National Research Centre “Kurchatov Institute”

Bibliography
1.Boikova, A.S., Dyakova, Y.A., Ilina, K.B., Konarev, P.V., Kryukova, A.E., Kuklin, A.I., Marchenkova, M.A., Nabatov, B.V., Blagov, A.E., Pisarevsky, Y.V., Kovalchuk, M.V. «Octamer formation in lysozyme solutions at the initial crystallization stage detected by small-angle neutron scattering» // (2017) Acta Crystallographica Section D: Structural Biology, 73 (7), pp. 591-599. DOI: 10.1107/S2059798317007422
2.Boikova, A.S., D’yakova, Y.A., Il’ina, K.B., Konarev, P.V., Kryukova, A.E., Marchenkova, M.A., Blagov, A.E., Pisarevskii, Y.V., Koval’chuk, M.V. «Small-angle X-ray scattering study of the influence of solvent replacement (from H2O to D2O) on the initial crystallization stage of tetragonal lysozyme» // (2017) Crystallography Reports, 62 (6), pp. 837-842. DOI: 10.1134/S1063774517060074
3.Popov, A.M., Boikova, A.S., Volkov, V.V., D’yakova, Y.A., Il’ina, K.B., Konarev, P.V., Marchenkova, M.A., Peters, G.S., Pisarevskii, Y.V., Koval’chuk, M.V. «Microfluidic Cell for Studying the Precrystallization Stage Structure of Protein Solutions by Small-Angle X-Ray Scattering» // (2018) Crystallography Reports, 63 (5), pp. 713-718. DOI: 10.1134/S1063774518050231
4.Boikova, A.S., D’yakova, Y.A., Il’ina, K.B., Konarev, P.V., Kryukova, A.E., Marchenkova, M.A., Pisarevskii, Y.V., Koval’chuk, M.V. «Investigation of the Pre-crystallization Stage of Proteinase K in Solution (Influence of Temperature and Precipitant Type) by Small-Angle X-Ray Scattering» // (2018) Crystallography Reports, 63 (6), pp. 865-870. DOI: 10.1134/S1063774518060068
5.Kovalchuk, M.V., Boikova, A.S., Dyakova, Y.A., Ilina, K.B., Konarev, P.V., Kryukova, A.E., Marchenkova, M.A., Pisarevsky, Y.V., Timofeev, V.I. «Pre-crystallization phase formation of thermolysin hexamers in solution close to crystallization conditions» // (2019) Journal of Biomolecular Structure and Dynamics, 37 (12), pp. 3058-3064. DOI: 10.1080/07391102.2018.1507839
6.Marchenkova, M.A., Konarev, P.V., Rakitina, T.V., Timofeev, V.I., Boikova, A.S., Dyakova, Y.A., Ilina, K.B., Korzhenevskiy, D.A., Yu Nikolaeva, A., Pisarevsky, Y.V., Kovalchuk, M.V. «Dodecamers derived from the crystal structure were found in the pre-crystallization solution of the transaminase from the thermophilic bacterium Thermobaculum terrenum by small-angle X-ray scattering» // (2019) Journal of Biomolecular Structure and Dynamics, in press. DOI: 10.1080/07391102.2019.1649195
7.Marchenkova, M.A., Kuranova, I.P., Timofeev, V.I., Boikova, A.S., Dorovatovskii, P.V., Dyakova, Y.A., Ilina, K.B., Pisarevskiy, Y.V., Kovalchuk, M.V. «The binding of precipitant ions in the tetragonal crystals of hen egg white lysozyme» // (2019) Journal of Biomolecular Structure and Dynamics, in press. DOI: 10.1080/07391102.2019.1696706
8.Dyakova, Y.A., Boikova, A.S., Ilina, K.B., Konarev, P.V., Marchenkova, M.A., Pisarevsky, Y.V., Timofeev, V.I., Kovalchuk, M.V. «Study of the Influence of a Precipitant Cation on the Formation of Oligomers in Crystallization Solutions of Lysozyme Protein» // (2019) Crystallography Reports, 64 (1), pp. 11-15. DOI: 10.1134/S1063774519010061
9.Kovalchuk, M.V., Boikova, A.S., Dyakova, Y.A., Ilina, K.B., Konarev, P.V., Marchenkova, M.A., Pisarevskiy, Y.V., Prosekov, P.A., Rogachev, A.V., Seregin, A.Y. «Structural characteristics of lysozyme Langmuir layers grown on a liquid surface from an oligomeric mixture formed during the early stages of lysozyme crystallization» // (2019) Thin Solid Films, 677, pp. 13-21. DOI: 10.1016/j.tsf.2019.02.051


ID: 437 / Poster - 52 Time-resolved: 4
Bursary application
Oral/poster
MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches, Structural bioinformatics
Posters only: Structure and phase transitions in advanced materials
Keywords: molecular dynamics; protein crystal growth

Study of the behaviour of lysozyme oligomers in solutions by the molecular dynamics method at different temperatures

Iuliia Vladimirovna Kordonskaia1,2, Vladimir Igorevich Timofeev1,2, Yulia Alekseevna Dyakova1,2, Margarita Aleksandrovna Marchenkova1,2, Yura Vladimirovich Pisarevskiy1,2, Mikhail Valentinovich Kovalchuk1,2

1National Research Center "Kurchatov Institute", Moscow, Russian Federation; 2Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of Russian Academy of Sciences

Bibliography
1. Yu. V. Kordonskaya, V. I. Timofeev, Yu. A. Dyakova, M. A. Marchenkova, Yu. V. Pisarevsky, D. D. Podshivalov, M. V. Kovalchuk. Study of the Behavior of Lysozyme Oligomers in Solutions by the Molecular Dynamics Method. Crystallography Reports. 2018. Vol. 63. № 6. P. 947-950. DOI: 10.1134/S1063774518060196.

2. Kordonskaya, Y. V., Marchenkova, M. A., Timofeev, V. I., Dyakova, Y. A., Pisarevsky, Y. V., & Kovalchuk, M. V. (2020). Precipitant ions influence on lysozyme oligomers stability investigated by molecular dynamics simulation at different temperatures. Journal of Biomolecular Structure and Dynamics, 1-8.
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ID: 1246 / Poster - 52 Time-resolved: 5
Methods and instruments
Oral/poster
MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Keywords: physical gel; X-ray scattering; rheology

Evolution of heterogeneity and gelation of poly(N‑isopropylacrylamide) aqueous solution at a temperature below cloud point

Atsuomi Shundo1, Takuro Kogo2, Chi Wang3, Keiji Tanaka1,2

1Department of Automotive Science, Kyushu University, Fukuoka, Japan; 2Department of Applied Chemistry, Kyushu University, Fukuoka, Japan; 3Department of Chemical Engineering, National Cheng Kung University, Tainan, Taiwan

External Resource:
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ID: 1280 / Poster - 52 Time-resolved: 6
All topics
Poster
MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas)
Keywords: PBTTT、intercalation、composite liquid crystals

Study on the intercalation of fullerene derivate into ordered phases liquid crystalline polymer

Chen-An Wang1,2, Jrjeng Ruan2, U-Ser Jeng1,3

1National Synchrotron Radiation Research Center (NSRRC), Hsinchu City, Taiwan; 2Department of Materials Science and Engineering, National Cheng Kung University, Tainan City, Taiwan; 3Department of Chemical Engineering, National Tsing Hua University, Hsinchu City , Taiwan

External Resource:
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5:10pm - 6:10pmPoster - 53 Phase transitions: Structure and phase transitions in advanced materials
Session Chair: Alexandra Gibbs
Session Chair: Yuichi Shimakawa

 

 
ID: 1980 / Poster - 53 Phase transitions: 1
Poster session abstracts
Poster

Poster session abstracts

Radomír Kužel



ID: 383 / Poster - 53 Phase transitions: 2
Physics and fundamental crystallography
Oral/poster
MS: Phase transitions in complex materials (structure and magnetism)
Keywords: Phase transitions; trirutile; antimonates; neutron diffraction;

Substitutional doping of trirutiline transition metal antimonates, MSb2O6

Sneh Patel1,2, Hyung-Been Kang1, Helen Maynard-Casely3, Tilo Söhnel1,2

1School of Chemical Sciences, University of Auckland, 23 Symonds Street, Auckland 1010, New Zealand; 2Macdiarmid Institute for Advanced Materials and Nanotechnology, Victoria University of Wellington, Wellington 6140, New Zealand; 3Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation, New Illawarra Road, Lucas Heights, NSW 2234, Australia

External Resource:
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ID: 589 / Poster - 53 Phase transitions: 3
All topics
Poster
MS: Phase transitions in complex materials (structure and magnetism)
Posters only: Structure and phase transitions in advanced materials
Keywords: negative thermal expansion, phase transition, synchrotron, powder

Tuning Expansion and Phase Transition Behavior in the Scandium Tungstate Family

Cora Lind-Kovacs, La'Nese Lovings, Dominik Dietzel

The University of Toledo, Toledo, United States of America

External Resource:
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ID: 1149 / Poster - 53 Phase transitions: 4
Physics and fundamental crystallography
Oral/poster
MS: Phase transitions in complex materials (structure and magnetism)
Keywords: structural phase transition, Kondo lattice, CePt2Al2, X-ray powder diffraction, modulated structure

Phase transition in CePt2Al2

Petr Doležal1, Elen Duverger-Nédellec2, Zuzana Mičková1, Petr Proschek1, Ksenia Illková3, Stanislav Daniš1, Kristína Bartha4, Pavel Javorský1

1Charles University, Faculty of Mathematics and Physics, Department of Condensed Matter Physics, Prague, Czech Republic; 2CNRS, University Bordeaux, ICMCB, Pessac, France; 3Czech Academy of Sciences, Institute of Plasma Physics, Prague, Czech Republic; 4Charles University, Faculty of Mathematics and Physics, Department of Physics of Materials, Prague, Czech Republic

External Resource:
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ID: 1116 / Poster - 53 Phase transitions: 5
Physics and fundamental crystallography
Oral/poster
MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Phase transitions in complex materials (structure and magnetism)
Keywords: Charge-order, Phase transitions, Diffuse scattering.

Short-range charge density wave order in La1.88Sr0.12CuO4 under uniaxial pressure

Ruggero Frison1, Julia Kuespert1, Qisi Wang1, Niels Christensen2, Jaewon Choi3, Oleh Ivashko4, Martin von Zimmermann4, Tohru Kurosawa5, Naoki Momono6, Migaku Oda5, Johan Chang1

1Physik Institut, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland; 2Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark; 3Diamond Light Source, Harwell Science & Innovation Campus Didcot Oxfordshire OX11 0DE,United Kingdom; 4Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany; 5Department of Physics, Hokkaido University – Sapporo 060-0810, Japan; 6Department of Applied Sciences, Muroran Institute of Technology, Muroran 050-8585, Japan



ID: 435 / Poster - 53 Phase transitions: 6
All topics
Oral/poster
MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Phase transitions in complex materials (structure and magnetism), Complex structures of minerals and inorganic materials
Keywords: Charge density wave, CDW, rare earth compounds, transition metal compounds, sulfides

Atomic mechanisms for the formation of charge-density waves in 3-dimensional electronic crystals

Sander van Smaalen1, Sitaram Ramakrishnan1, Srinivasan Ramakrishnan2

1Laboratory of Crystallography, University of Bayreuth, Bayreuth, Germany; 2Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Mumbai, India



ID: 937 / Poster - 53 Phase transitions: 7
Physics and fundamental crystallography
Oral/poster
MS: Perovskites, Phase transitions in complex materials (structure and magnetism)
Keywords: ferroelectricity; piezoelectric ceramic; synchrotron crystallography; perovskite; dielectric materials

Revisiting phase transitions in Ca-modified lead titanate ceramics using synchrotron XRD

Larissa Galao1,2, Ducinei Garcia3, Flavia Regina Estrada1

1Brazilian Synchrotron Light Laboratory, Campinas, Brazil; 2“Gleb Wataghin” Institute of Physics, State University of Campinas, Brazil; 3Physics Department, Federal University of São Carlos, São Carlos, Brazil.

External Resource:
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ID: 521 / Poster - 53 Phase transitions: 8
Bursary application
Oral/poster
MS: Phase transitions in complex materials (structure and magnetism)
Keywords: Co complex; valence tautomerism; XANES; pump-probe; low-temperature UV-Vis

Temperature and time-resolved XANES studies of novel valence tautomeric cobalt complex

Svetlana Olegovna Shapovalova1, Alexander Alexandrovich Guda1, Mikhail Pavlovich Bubnov2, Vladimir Kuzmich Cherkasov2, Yuriy Vladimirovich Rusalev1, Victor Vasilevich Shapovalov1, Alexander Vladimirovich Soldatov1

1The Smart Materials Research Institute, Southern Federal Universuty, Rostov-on-Don, Russian Federation; 2G. A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, Nizhny Novgorod, Russian Federation

Bibliography
1.Arshak A. Tsaturyan, Svetlana O. Cherkasova, Andriy P. Budnyk, Theoretical and experimental characterization of Cu-doped amorphous silicate glass (article) // Journal of Molecular Structure, V. 1205, 2020, P. 127629.
2.Mkrtychev O.V., Budnik A.P., Cherkasova S.O., Shemanin V.G., Investigation of pulsed laser ablation on transition metal composites // Book of abstracts, 26th International scientific conference on Laser-information technologies in medicine, biology, geoecology and transport, 2018, P. 25.
3.Cherkasova S.O., A.P. Budnik, Taturyan A.A. Structural, electronic and optical properties of Cu-doped SiO2 glass (scientific report) // Book of abstracts, International Workshop for young researches “Smart Materials and Mega-Scale Research Facilities», 2018, P. 2.
4.Cherkasova S.O., Budnik A.P., Soldatov A.V. Effect of dielectric properties of a medium on the optical properties of gold nanoparticles enclosed in it (article) // Inženernyj vestnik Dona (Rus), 4, 2017, P. 8.
5.Andriy P. Budnyk, Svetlana O. Cherkasova, Alessandro Damin, One-pot sol-gel synthesis of porous silica glass with gold nanoparticles (article) // Mendeleev Commun., 2017, 27, P. 531–534.
6.Cherkasova S.O., Budnik A.P. The spectroscopy of nanoscale gold confined in porous media (scientific report) // Book of abstracts, The 6th International School for Young Researchers: "Smart Nanomaterials and Electron Spectroscopy Using Free Electron Lasers, 2017, P. 18.
7.Cherkasova S.O., Shapovalov V.V., Dmitrienko I.P., Budnik A.P. The effect of the phase composition of titanium dioxide on the photocatalytic degradation of organic dyes (article) // Inženernyj vestnik Dona (Rus), 2, 2017, P. 9.
8.Cherkasova S.O. Synthesis and characterization of core-shell structures Au@ZIF-8 (scientific report) // Book of abstracts, 67th student conference of the Faculty of Physics of SFU, 2017, P. 8.
9.Cherkasova S.O., Optical properties of gold particles in silicate monoliths obtained by simultaneous sol-gel synthesis (scientific report) // Book of abstracts, XIII Scientific conference of undergraduate and graduate students of the basic departments of the SSC RAS, 2017, P. 102.
10.Cherkasova S.O., Budnik A.P., Plasmon resonance of gold nanoparticles in optical transparent media (scientific report) // Book of abstracts, International Joint School “Smart Nanomaterials and X-ray Optics 2016: Modeling, Synthesis and Diagnostics", 2016, P. 13.
11.Cherkasova S.O., Budnik A.P., Synthesis and diagnostics of porous glass with gold particles (article) // Inženernyj vestnik Dona (Rus), 3, 2016, P. 9.
12.Budnik A.P., Guda A.A., Kirichkov M.V., Cherkasova S.O., Optical spectroscopy of gold nanoparticles in colloidal solutions obtained by the method of Turkevich // Educational handbook for laboratory works on optical spectroscopy for students of the Faculty of Physics, 2016, P. 44.
13.Cherkasova S.O., Plasmon resonance of gold nanoparticles in an optically transparent medium (scientific report) // Book of abstracts, 68th student conference of the Faculty of Physics of SFU, 2016, P. 9-10.
14.Cherkasova S.O., Comparative characteristics of the optical properties of gold nanoparticles in transparent porous media (scientific report) // Book of abstracts, XII Scientific conference of undergraduate and graduate students of the basic departments of the SSC RAS, 2016, P. 175-176.
15.Cherkasova S.O., Budnik A.P., Study of composite materials containing transition metal nanoparticles (scientific report) // Book of abstracts, XIII Interdisciplinary Scientific School of Kurchatov Institute, 2015, P. 144.
16.Cherkasova S.O., Sol-gel synthesis of porous glass alloyed with noble metals (scientific report) // Book of abstracts, 67th student conference of the Faculty of Physics of SFU, 2015, P. 10-11.
17.Cherkasova S.O., Optical properties of gold nanoparticles in porous silica (scientific report) // Book of abstracts, XI Scientific conference of undergraduate and graduate students of the basic departments of the SSC RAS, 2015, P. 167-168.
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ID: 256 / Poster - 53 Phase transitions: 9
Bursary application
Oral/poster
MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Phase transitions in complex materials (structure and magnetism)
Posters only: Structure and phase transitions in advanced materials
Keywords: structural phase transition, crystal structure, characteristic temperatures, single crystals, rare-earth iron borates

Structural peculiarities of bismuth-containing RFe3(BO3)4 (R = Ho, Y, Sm, Nd)

Ekaterina S. Smirnova1, Olga A. Alekseeva1, Alexander P. Dudka1, Igor A. Verin1, Vladimir V. Artemov1, Dmitry N. Khmelenin1, Irina A. Gudim2, Kirill V. Frolov1, Igor S. Lyubutin1

1FSRC «Crystallography and Photonics» RAS, Leninskiy Prospekt 59, Moscow, 119333 Russia; 2Kirensky Institute of Physics of the Siberian Branch of the RAS, Akademgorodok 50, Krasnoyarsk, 660036 Russia

Bibliography
Smirnova, E. S., Alekseeva, O. A., Dudka, A. P., Khmelenin, D. N., Frolov, K. V., Lyubutina, M. V., Gudim, I. A., Lyubutin, I. S. Crystal structure and structural phase transition in bismuth-containing HoFe3(BO3)4 in the temperature range 11–500 K. (2019) Acta Cryst. B. 75. 954 https://doi.org/10.1107/S2052520619010473

Lyubutin, I. S., Gavriliuk, A.G., Andryushin, N. D., Pavlovskiy, M. S., Zinenko, V. I., Lyubutina, M. V., Troyan, I. A., Smirnova, E. S. Pressure-induced structural transition to the polar phase in GdFe3(BO3)4. (2019) Cryst. Growth Des. 19 6935. https://doi.org/10.1021/acs.cgd.9b00609

Smirnova, E. S., Alekseeva, O. A., Dudka, A. P., Artemov, V. V., Zubavichus, Y. V., Gudim, I. A., Bezmaterhykh, L. N., Frolov, K. V., Lyubutin, I. S. Crystal structure, phase transition and structural deformations in iron borate (Y0.95Bi0.05)Fe3(BO3)4 in the temperature range 90–500 K. (2018) Acta Cryst. B. 74. 226. https://doi.org/10.1107/S2052520618002962

Frolov, K. V., Lyubutin, I. S., Alekseeva, O. A., Smirnova, E. S., Verin, I. A., Temerov, V. L., Bezmaternykh, L. N., Gudim, I. A., Artemov, V. V., Dmitrieva, T. V. Dynamics of structural and magnetic phase transitions in ferroborate YFe3(BO3)4. (2018) J. Alloys Compd. 748. 989 https://doi.org/10.1016/j.jallcom.2018.03.243

Smirnova, E. S., Alekseeva, O. A., Dudka, A. P., Verin, I. A., Artemov, V. V., Bezmaternikh, L. N., Gudim, I. A., Frolov, K. V., Lyubutin, I. S.. Structure of Gd0.95Bi0.05Fe3(BO3)4 single crystals at 293 and 90 K. (2016) Crystallogr. Rep.. 61 (4). 558. https://doi.org/10.1134/S1063774516040192

Frolov, K. V., Lyubutin, I. S., Smirnova, E. S., Alekseeva, O. A., Verin, I. A., Artemov, V. V., Kharlamova, S. A., Bezmaternykh, L. N., Gudim, I. A. Low-temperature structural and magnetic phase transitions in multiferroic GdFe3(BO3)4. (2016) J. Alloys Compd. 671. 545. https://doi.org/10.1016/j.jallcom.2016.02.083

Dudka, A. P., Verin, I. A., Smirnova, E. S. Calibration of the CryojetHT and Cobra Plus cryo-devices used in X-ray diffraction studies. (2016) Crystallogr. Rep.. 61 (4). 535. https://doi.org/10.1134/S1063774516040052

Dudka, A. P., Verin, I. A., Smirnova, E. S., Bolotina, N. B. Algorithm and program for precise determination of unit-cell parameters of single crystal taking into account the sample eccentricity. (2017) Crystallogr. Rep. 62 (4). 651. https://doi.org/10.1134/S106377451704006X
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ID: 1405 / Poster - 53 Phase transitions: 10
Physics and fundamental crystallography
Poster
MS: Phase transitions in complex materials (structure and magnetism)
Posters only: Structure and phase transitions in advanced materials, Physical and fundamental crystallography (if it does not fit to any specific topics)
Keywords: thermal expansion, DEA model

Modeling of lattice thermal expansion close to phase transitions: a DEA model extension.

Thorsten M. Gesing, Lars Robben, M. Mangir Murshed

University of Bremen, Institute of Inorganic Chemistry and Crystallography, Leobener Strasse 7, D-28359 Bremen, Germany



ID: 1284 / Poster - 53 Phase transitions: 11
Physics and fundamental crystallography
Oral/poster
MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Phase transitions in complex materials (structure and magnetism)
Keywords: chirality, ferroelectricity

Preferences of Chirality and Polarity in Triglycine sulfate Crystals

Yukana Terasawa1, Toshio Kikuta2, Masaaki Ichiki3, Sota Sato4, Kazuhiko Ishikawa5, Toru Asahi6,7

1School of Advance Science and Engineering, Waseda University, Tokyo, Japan; 2Faculty of Engineering, University of Toyama, Toyama, Japan; 3Research Center for Ubiquitous MEMS and Micro Engineering, National Institute of Advanced Industrial Science and Technology (AIST), Ibaraki, Japan; 4Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo, Japan; 5Graduate School of Advance Science and Engineering, Waseda University, Tokyo, Japan; 6Faculty of Science and Engineering, Waseda University, Tokyo, Japan; 7Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan



ID: 637 / Poster - 53 Phase transitions: 12
Materials and minerals
Poster
MS: Energy Materials
Posters only: Structure and phase transitions in advanced materials
Keywords: silicon, direct bandgap material, high pressure, metastability, open framework structure

Crystallography of silicon element: stable and metastable crystalline forms

Alexandre Courac (Kurakevych)

IMPMC - Sorbonne University, Paris, France

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ID: 1088 / Poster - 53 Phase transitions: 13
Physics and fundamental crystallography
Poster
Posters only: Structure and phase transitions in advanced materials
Keywords: protic ionic liquids, crystal phases, crystal structures

Crystal Structure of Protic Ionic Liquids and their hydrates

Michael P. Hassett1, Helen Brand2, Jack Binns1, Andrew V. Martin1, Tamar L. Greaves1

1School of Science, RMIT University, Melbourne, Victoria 3000, Australia; 2Australian Nuclear Science and Technology Organisation, Australian Synchrotron, Victoria, 3168, Australia

External Resource:
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ID: 1442 / Poster - 53 Phase transitions: 14
Physics and fundamental crystallography
Poster
MS: Phase transitions in complex materials (structure and magnetism)
Keywords: negative thermal expansion, sulfate, Mars, phase-transition

Negative linear, in-plane zero and phase-transition-induced negative volume expansion in cranswickite-type MgSO4·4D2O

Johannes M. Meusburger1,2,3, Karen A. Hudson-Edwards1, Chiu C. Tang2, Eamonn Connolly2, Rich A. Crane1, A. Dominic Fortes3

1Camborne School of Mines and Environment and Sustainability Institute, Tremough Campus, University of Exeter, Penryn TR10 9EZ, UK; 2Diamond Light Source, Harwell Science and Innovation Campus, Fermi Avenue, Didcot OX11 0DE, UK; 3ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Chilton, Didcot, Oxfordshire, OX11 0QX, UK

External Resource:
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ID: 1508 / Poster - 53 Phase transitions: 15
Physics and fundamental crystallography
Poster
MS: Phase transitions in complex materials (structure and magnetism)
Posters only: Structure and phase transitions in advanced materials, Physical and fundamental crystallography (if it does not fit to any specific topics)
Keywords: spin crossover; phase transition; Fe(II) complex; coordination polymer

Two stages in one step spin crossover in [Fe(bbtr)3](CF3SO3)2

Maria Książek1, Marek Weselski2, Joachim Kusz1, Robert Bronisz2

1Institute of Physics, University of Silesia, 75 Pułku Piechoty 1, 41 – 500 Chorzów, Poland; 2Faculty of Chemistry, University of Wrocław, F. Joliot – Curie 14, 50 – 383 Wrocław, Poland

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ID: 1510 / Poster - 53 Phase transitions: 16
Materials and minerals
Poster
Posters only: Structure and phase transitions in advanced materials, General (if it does not fit to any specific topics nor areas)
Keywords: spin crossover, time-resolved X-ray studies, coordination polymer, Fe(II) complexes, tetrazoles

Nitrile orientation versus crystal lattice as a tool for tuning the spin crossover properties in the one-dimensional coordination polymers [Fe(ebtz)2(RCN)2](BF4)2 (RCN = nitrile)

Joachim Kusz1, Maria Książek1, Marcin Kaźmierczak2, Aleksandra Tołoczko2, Marek Weselski2, Robert Bronisz2

1Institute of Physics, University of Silesia, 75 Pułku Piechoty 1, 41 – 500 Chorzów, Poland; 2Faculty of Chemistry, University of Wrocław, F. Joliot – Curie 14, 50 – 383 Wrocław, Poland

External Resource:
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ID: 1488 / Poster - 53 Phase transitions: 17
Materials and minerals
Poster
Posters only: Structure and phase transitions in advanced materials
Keywords: PXRD, PDF, Phase transition, disorder, Na-ion batteries

Operando PXRD and PDF Investigations of Disordering in NaCrO2-CrO2

Christian L. Jakobsen, Bettina P. Andersen, Dorthe B. Ravnsbæk

University of Southern Denmark, Odense C, Denmark

External Resource:
Video Link


ID: 1461 / Poster - 53 Phase transitions: 18
Poster sessions
Poster
Posters only: Structure and phase transitions in advanced materials, Materials for energy conversions and storage, Nanomaterials, Phase transitions, Spectroscopy and X-ray diffraction, Total scattering, Powder diffraction, Disordered materials
Keywords: Batteries, Operando, Pair Distribution Function Analysis, Order-Disorder Phase Transitions

Electrochemically driven phase transitions in crystallographically challenged electrode materials for rechargeable batteries

Martin Aaskov Karlsen, Dorthe Bomholdt Ravnsbæk

University of Southern Denmark, Campusvej 55, 5230 Odense M, Denmark

External Resource:
Video Link


ID: 1503 / Poster - 53 Phase transitions: 19
Materials and minerals
Poster
Posters only: Structure and phase transitions in advanced materials
Keywords: Methylammonium Tin Halide Perovskites; neutron scattering; phase transition; ordering of organic cation

Crystal Structures and Phase Transitions of the Methylammonium Tin Halide Perovskites

Yui Fujihisa1, Miwako Takahashi1, Masato Hagiwara2, Shuki Torii3, Takashi Kamiyama3, Takashi Ohhara4, Yukio Noda5

1Faculty of Pure and Applied Sciences, University of Tsukuba, Tsukuba, 305-8573, Japan; 2Materials Sciences Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki, 319-1195, Japan; 3Institute of Materials Structure Science, High Energy Accelerator Research Organization, Tokai, Ibaraki, 319-0016, Japan; 4J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195, Japan; 5Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan

External Resource:
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ID: 1639 / Poster - 53 Phase transitions: 20
Materials and minerals
Poster
Posters only: Structure and phase transitions in advanced materials
Keywords: Transition metal; Hybrid phosphite, X-Ray crystal structure; FTIR; Thermal analysis

Synthesis, crystal structure and catalytic activity of a new organic-inorganic hybrid cobalt phosphite

Mohamed AKOUIBAA1, Najlaa HAMDI2, Rachid OUARSAL3, Souâd RAKIB4, Brahim EL BALI5, Mohammed LACHKAR6

1Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; 2Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; 3Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; 4Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; 5Independent scientist, Oujda, Morocco; ORCID: 0000-0001-6926-6286.; 6Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,

External Resource:
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ID: 1662 / Poster - 53 Phase transitions: 21
Poster sessions
Poster
Posters only: Structure and phase transitions in advanced materials
Keywords: Metallogrid, spin crossover, photoinduced switching

Crystallographic studies of the spin state transition of three Fe(II) metallogrids: thermal vs ultra-fast photoswitching

Jose de Jesus Velazquez Garcia1, Krishnayan Basuroy1, Darina Storozhuk1, Joanne Wong2, Serhiy Demeshko2, Franc Meyer2, Robert Henning3, Simone Techert1,4

1Photon Science - Structural Dynamics in Chemical Systems, Deutsches Elektronen-Synchrotron DESY, Hamburg, 22607, Germany; 2Institut für Anorganische Chemie, Georg-August-Universität Göttingen, Göttingen, 37077, Germany; 3Center for Advanced Radiation Sources, The University of Chicago, Argonne National Laboratory, Lemont, Illinois, 90439, USA; 4Institut für Röntgenphysik, Georg-August-Universität Göttingen, Göttingen, 37077, Germany

External Resource:
Video Link


ID: 1845 / Poster - 53 Phase transitions: 22
Poster sessions
Poster
Posters only: Phase transitions
Keywords: Titanium alloys, phase transitions, elastic modulus

Phase Transformations in Ti-Nb-Zr-Ta-O Beta Titanium Alloys with High Oxygen and Reduced Nb and Ta Content

Dalibor Preisler1, Josef Stráský1, Petr Harcuba1, Tereza Košutová1, Milan Dopita1, Michaela Janovská2, Michal Hájek1, Miloš Janeček1

1Charles University, Faculty of Matehematics and Physics, Prague 2, Czech Republic; 2Institute of Thermomechanics, Academy of Sciences, Prague 8, Czech Republic

External Resource:
Video Link


ID: 1718 / Poster - 53 Phase transitions: 23
Materials and minerals
Poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Modular structure of inorganic and mineral compounds, XAS and crystallography allied for geomaterials and environmental problems, Catalysis: functionalized materials studied by XRD and XAFS
Posters only: Structure and phase transitions in advanced materials, Structural studies for environmental sciences
Keywords: crystal engineering, Phosphorus recovery, transition metal struvite, non-classical crystallization theory

Crystallization and nucleation study of transition metal struvite and related compounds

Stephanos Karafiludis, Tomasz M. Stawski, Franziska Emmerling

BAM Berlin (Bundesanstalt für Materialforschung und -prüfung), Berlin, Germany

External Resource:
Video Link


ID: 1891 / Poster - 53 Phase transitions: 24
Poster sessions
Poster
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas), Phase transitions, SAXS, SANS
Keywords: Metastable Beta-Ti alloys, Alpha Phase, Alpha Lamellae

α phase lamellae orientation relationship in metastable β titanium alloys

Petr Harcuba1, Jana Šmilauerová1, Václav Holý2

1Department of Physics of Materials, Charles University, Praha 2, Czech Republic; 2Department of Condensed Matter Physics, Charles University, Praha 2, Czech Republic

External Resource:
Video Link
 
5:10pm - 6:10pmPoster - 54 Methods: Methods

Date and time of the session to be determined.

 
ID: 1981 / Poster - 54 Methods: 1
Poster session abstracts
Poster

Poster session abstracts

Radomír Kužel



ID: 1504 / Poster - 54 Methods: 2
Methods and instruments
Poster
Posters only: Methods, instrumentation (if it does not fit to any specific topics)
Keywords: High resolution, high quality, validation and reproducibility in structural science, X-ray diffraction

Advances in the Parameter Space Concept for Crystal Structure Determination – a maximum resolution study

Matthias Zschornak1,2, Christian Wagner1,2, Melanie Nentwich3, Dirk C. Meyer1, Karl Fischer4

1TU Bergakademie Freiberg, Institut für Experimentelle Physik, Leipziger Str. 23, D-09599 Freiberg, Germany; 2TU Chemnitz, Institut für Physik, Reichenhainer Str. 70, D-09126 Chemnitz, Germany; 3DESY Photon Science, Notkestr. 85, D-22607 Hamburg, Germany; 4Universität des Saarlandes, Experimentalphysik, Campus A5 1, D-66041 Saarbrücken, Germany

External Resource:
Video Link


ID: 1494 / Poster - 54 Methods: 3
Poster sessions
Poster
Posters only: Methods, instrumentation (if it does not fit to any specific topics)
Keywords: cocrystal, high-pressure CO2, lipid-mediated

High-pressure CO2 for lipid-mediated cocrystallization of theophylline and nicotinamide

Yuna Tatsumi, Yingquan Hao, Yusuke Shimoyama

Tokyo Institute of Technology, Tokyo, Japan

External Resource:
Video Link


ID: 1350 / Poster - 54 Methods: 4
Theory, computation, modelling, data, standards
Poster
MS: Crystal structure prediction, Advanced methods for analysis of XAFS and crystallographic data, Data-driven discovery in crystallography
Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics)
Keywords: grazing-incidence X-ray diffraction; indexing; crystallographic unit cell; software

GIDInd: an automated indexing software for grazing-incidence X-ray diffraction data

Manuel P. Kainz2, Lukas Legenstein2, Valentin Holzer2, Sebastian Hofer2, Martin Kaltenegger2, Roland Resel2, Josef Simbrunner1

1Graz Medical University, Graz, Austria; 2Graz Technical University, Graz, Austria

External Resource:
Video Link


ID: 1457 / Poster - 54 Methods: 5
Methods and instruments
Poster
MS: Structure solution and poorly crystalline materials, Crystallization mechanisms of small molecule systems, Combining X-ray diffraction and spectroscopy to characterise materials, Combination of X-ray and electrons for structure characterization, 4th generation SR and XFEL Facilities, XAS and crystallography allied for geomaterials and environmental problems, Application of electron crystallography to functional materials, Diffraction imaging, grain mapping in materials and art
Posters only: Methods, instrumentation (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas)
Keywords: Sample delivery, Automation, Machine Vision

Towards real-time analysis of liquid jet alignment in SFX

Jaydeep Patel1, Adam Round2, Andrew Peele3, Adrian Mancuso2, Brian Abbey1

1La Trobe University; 2European XFEL; 3Australian Synchrotron (ANSTO)

External Resource:
Video Link


ID: 1353 / Poster - 54 Methods: 6
Theory, computation, modelling, data, standards
Poster
MS: Beyond pure point diffraction: Theory and application of diffuse scattering, Crystal structure prediction, Advanced methods for analysis of XAFS and crystallographic data
Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas)
Keywords: organic epitaxy; GIXD; indexing; polymorphism

An efficient method for indexing grazing-incidence X-ray diffraction data of epitaxially grown thin films

Josef Simbrunner1, Benedikt Schrode2, Jari Domke3, Torsten Fritz3, Roman Forker3, Roland Resel2

1Graz Medical University, Graz, Austria; 2Graz Technical University, Graz, Austria; 3Friedrich Schiller University Jena, Jena, Germany

External Resource:
Video Link


ID: 1556 / Poster - 54 Methods: 7
Methods and instruments
Poster
Posters only: Methods, instrumentation (if it does not fit to any specific topics)
Keywords: X-ray crystallography, Spectroscopy, Raman, UV-Visible absorption

Development of microspectrophotometer for the macromolecular crystallography beamline at the Photon Factory, Japan

Masahide Hikita1, Yusuke Yamada1, Naohiro Matsugaki1, Masahiko Hiraki2, Toshiya Senda1

1Structural Biology Research Center, High Energy Accelerator Research Organization; 2Mechanical Engineering Center, High Energy Accelerator Research Organization

External Resource:
Video Link


ID: 1407 / Poster - 54 Methods: 8
Methods and instruments
Poster
MS: Advanced methods for analysis of XAFS and crystallographic data
Posters only: Methods, instrumentation (if it does not fit to any specific topics)
Keywords: high-strength hydrogels; protein crystallization; dialysis membrane

Growth of protein crystals in high-strength hydrogels with the dialysis membrane

Taichi Naruse1, Kenta Hamada1, Hiroaki Adachi2, Tsugio Nagasawa3, Noriaki Kunimune3, Michio Murata4, Yusuke Mori5, Shigeru Sugiyama1

1Faculty of Science & Technology, Kochi University, Kochi, Japan; 2SOSHO Inc., Osaka, Japan; 3Kunimune Corp., Osaka; 4Graduate School of Science, Osaka University, Osaka, Japan; 5Graduate School of Engineering, Osaka University, Osaka, Japan

External Resource:
Video Link


ID: 1601 / Poster - 54 Methods: 9
Poster sessions
Poster
Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics)
Keywords: single crystal diffraction; neutron; visualization software;

Development of Reciprocal Space Mapping Software for Single Crystal Diffraction

Yoshihisa Ishikawa1, Ryoji Kiyanagi2, Takashi Ohhara2, Akiko Nakao1, Koji Munakata1, Kentaro Moriyama1, Yukio Noda3

1Comprehensive Research Organization for Science and Society, Tokai, Ibaraki, Japan; 2J-PARC center, Japan Atomic Energy Agency, Ibaraki, Japan; 3IMRAM Tohoku University, Sendai, Miyagi, Japan.

External Resource:
Video Link


ID: 1694 / Poster - 54 Methods: 10
Chemical crystallography, crystal structures
Poster
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: crystal structure analyses, problem solving, single crystal

Identifying problems in your single crystal diffraction data

Richard I. Cooper, David J. Watkin

University of Oxford, Oxford, United Kingdom

External Resource:
Video Link


ID: 1882 / Poster - 54 Methods: 11
Theory, computation, modelling, data, standards
Poster
Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics)
Keywords: atom; centrosymmetric cubic space group; sharpening.;

Application of result of atoms and centrosymmetric cubic space groups for sharpening of Patterson function

Pui Sum Yuen

Nil, HONG KONG, Hong Kong S.A.R. (China)

External Resource:
Video Link


ID: 1883 / Poster - 54 Methods: 12
Theory, computation, modelling, data, standards
Poster
Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics)
Keywords: initial phases; random phases; approximate structure;

An attempt to find the use of atomic scattering factors and centrosymmetric cubic space groups; two choices of random phases in direct methods

Pui Sum Yuen

Nil, HONG KONG, Hong Kong S.A.R. (China)

External Resource:
Video Link
 
5:10pm - 6:10pmPoster - 55 XAFS: XAFS
Session Chair: Paula Macarena Abdala
Session Chair: Marco Giorgetti

 

 
ID: 1982 / Poster - 55 XAFS: 1
Poster session abstracts
Poster

Poster session abstracts

Radomír Kužel



ID: 893 / Poster - 55 XAFS: 2
All topics
Oral/poster
MS: New applications of coherent scattering, Advanced methods for analysis of XAFS and crystallographic data
Keywords: Complex Atomic Form Factor, X-ray Absorption Fine Structure, X-ray Complex Fine Structure, Fourier Transform Holography

Complex atomic fine structure in the phase domain: exciting opportunities and challenges

Chanh Quoc Tran1, Christopher Thomas Chantler2, Tony Kirk1, Paul di Pasquale1, Minh Hong Dao1, Julian Ceddia1, Zwi Barnea2, Martin de Jonge3, Cameron Kewish3, David Paterson3

1Department of Chemistry and Physics, La Trobe University, Bundoora, Victoria, Australia; 2School of Physics, University of Melbourne, Parkville, Victoria, Australia; 3XFM beamline, Australian Synchrotron, ANSTO, Clayton, Victoria, Australia

External Resource:
Video Link


ID: 1312 / Poster - 55 XAFS: 3
Methods and instruments
Oral/poster
MS: Advanced methods for analysis of XAFS and crystallographic data
Keywords: Dispersion, Absorption Edge, Synchrotron

Dispersion Refinements in the Range of Absorption Edges

Florian Meurer1, Florian Kleemiss1, Oleg V. Dolomanov2, Vedran Vukovic3, Horst Puschmann2, Norbert Peyerimhoff4, Christoph Hennig5, Michael Bodensteiner1

1Universität Regensburg, Fakultät für Chemie und Pharmazie, Universitätsstr. 31, 93053 Regensburg, Germany; 2OlexSys Ltd, Chemistry Department, Durham University, DH1 3LE, UK; 3Université de Lorraine, CNRS, CRM2, 54000 Nancy, France; 4Department of Mathematical Sciences, Durham University, DH1 3LE, UK; 5Rossendorf Beamline (BM20-CRG), European Synchrotron Radiation Facility, 71, Avenue des Martyrs, 38043 Grenoble, France

External Resource:
Video Link


ID: 425 / Poster - 55 XAFS: 4
Bursary application
Oral/poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Advanced methods for analysis of XAFS and crystallographic data, XAS and crystallography allied for geomaterials and environmental problems, Catalysis: functionalized materials studied by XRD and XAFS
Keywords: IUCr2020; XAFS; self-absorption; fluorescence

Solving Self-Absorption in Fluorescence

Ryan McEvey Trevorah, Christopher Thomas Chantler

University of Melbourne, Parkville, Australia

Bibliography
[1] R. M. Trevorah, et al., IUCr J, 6, 586 (2019)
[2] R. M. Trevorah, et al., J. Phys. Chem. A, 124, 8, 1634 (2020)
[3] C. T. Chantler, et al., J. Synchrotron Radiat. 22, 1008 (2015).
External Resource:
Video Link


ID: 227 / Poster - 55 XAFS: 5
Bursary application
Oral/poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Advanced methods for analysis of XAFS and crystallographic data, XAS and crystallography allied for geomaterials and environmental problems
Keywords: EXAFS; XRD; Pd; catalyst; metal-organic framework; CO2.

X-ray absorption spectroscopy study of metal-organic frameworks functionalized by Pd: Formation and growth of Pd nanoparticles

Elizaveta Kozyr, Aram Bugaev, Alina Skorynina, Alexander Soldatov

Southern Federal University, Rostov-on-Don, Russian Federation

Bibliography
•Bugaev, A. Guda, K. Lomachenko, E. Kamyshova, et al.
Operando study of palladium nanoparticles inside UiO-67 MOF for catalytic hydrogenation of hydrocarbons. Faraday Discus., 2018.
DOI: 10.1039/c7fd00224f

•Bugaev, V. Polyakov, A. Tereshchenko, A. Isaeva, A. Skorynina, E. Kamyshova, et al. Chemical synthesis and characterization of Pd/SiO2: the effect of chemical reagent. Metals, 2018.
DOI: 10.3390/met8020135

•E. Kamyshova, A. Skorynina, A. Bugaev, C. Lamberti, A. Soldatov.
Formation and growth of Pd nanoparticles in UiO-67 MOF by in situ EXAFS. Radiat. Phys. Chem., 2019 (in press)
DOI: 10.1016/j.radphyschem.2019.02.003

•Aram L. Bugaev, Alina A. Skorynina, Elizaveta G. Kamyshova, Kirill A. Lomachenko, Alexander A. Guda, Alexander V. Soldatov, Carlo Lamberti. “In situ X-ray absorption spectroscopy data during formation of active Pt- and Pd-sites in functionalized UiO-67 metal-organic frameworks”. Data in Brief, Volume 25, August 2019.
https://doi.org/10.1016/j.dib.2019.104280

•Bugaev, K. Lomachenko, A. Guda, E. Kamyshova, et. al.
Formation of metal nanoparticles inside UiO-67 metal-organic framework by in situ and operando X-ray absorption and diffraction
17th International conference on X-ray absorption fine structure XAFS-2018, 22-27 July 2018. Poster II-10.



•“X-ray absorption spectroscopy study of metal-organic frameworks functionalized by Pd for catalytic hydrogenation of CO2 (Рентгеновская абсорбционная спектроскопия металл-органических каркасов, функционализированных Pd, для каталитического гидрирования CO2)”
Kamyshova E., Skorynina A., Bugaev A.L., Soldatov A.
Book of abstract «XI International Conference Mechanisms of Catalytic Reactions».
October 7-11 2019.

•“The formation and growth of palladium nanoparticles in the metal-organic UiO67 framework structure according to in situ X-ray absorption spectroscopy”
Kamyshova Elizaveta, A. Skorynina, A. Bugaev, A. Soldatov, C Lamberti.
Book of abstract «1st International School on Advanced Porous Materials”.
June 17-21 2019.

•“In situ Спектроскопии рентгеновского поглощения по данным для исследования локальной атомной структуры МОК UiO-67 функционализированной Pd”
Kamyshova E.
Book of abstract «All-Russian Scientific Conference of Physics Students XXV»
April 19-26, 2019.

•“The formation and growth of palladium nanoparticles in the metal-organic frame structure of UiO-67 according to in situ X-ray absorption spectroscopy”
E. G. Kamyshova, A. L. Bugaev, A. A. Skorynina, A. V. Soldatov, K. Lamberti.
Book of abstract “LIII PNPI Condensed Matter Physics”.
March 11-16, 2019.

•“Formation of active Pd-sites in UiO-67 metal-organic frameworks”
Kamyshova Elizaveta, A. Skorynina, A. Bugaev1, A. Soldatov, C Lamberti.
Book of abstract: “THE 7th INTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMART NANOMATERIALS”. WORKSHOP “DESIGN OF POLYFUNCTIONAL STRUCTURES: THEORY AND SYNTHESIS”.
October 23-26 2018.

•“Formation of metal nanoparticles inside UiO-67 metal-organic framework by in situ and operando X-ray absorption and diffraction”
A. Bugaev, K. Lomachenko, A. Guda, E. Kamyshova, et al
Book of abstract «17th International conference on X-ray absorption fine structure» XAFS-2018.
June 22-27 2018 г.

•“Formation of palladium nanoparticles inside UiO-67 according to in situ x-ray absorption spectroscopy”
A.L. Bugaev, A.A. Guda, K.A. Lomachenko, E. Kamyshova, M.A Soldatov, G. Kaur, S. Øien-Ødegaard, L. Braglia, A. Lazzarini, M. Manzoli, S. Bordiga, U. Olsbye, K. Petter Lillerud, A.V Soldatov and C. Lamberti
Book of abstract “International Workshop for young researchers “Smart Materials & Mega-Scale Research Facilities”.
April 23, 2018 г.

•“The formation and growth of palladium nanoparticles in the metal-organic frame structure of UiO-67 according to in situ X-ray absorption spectroscopy”
E. G. Kamyshova, A. L. Bugaev, A. A. Skorynina, A. V. Soldatov, K. Lamberti.
Book of abstract “LIII PNPI Condensed Matter Physics”.
March 11-16, 2019

•“Analysis of palladium nanoparticles according to transmission electron microscopy in the ImageJ software package”
Kamyshova E.G.
Publication in the collection of abstracts “XIII Annual Youth Scientific Conference of Students, Graduate Students and Young Scientists“ Research and Development of Advanced Scientific Directions ”.
April 17–27, 2017
•“Transmission electron microscopy analysis of palladium nanoparticles using ImageJ”.
E. G. Kamyshova.
Book of abstract “IWSN2017, THE 6thI NTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMARTNANOMATERIALS”.
September 15, 2017 г.

•“Dependance of palladium nanoparticles size on synthesis condition”.
Bugaev A.L., Tereschenko A.A., Isaeva A.N., Skorynina A.A., Usoltsev O.A, et al.
Book of abstract “IWSN2017, THE 6thI NTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMARTNANOMATERIALS”.
September 15, 2017 г.

•“Core-shell structure of nanoparticles in palladium carbide”
O.A. Usoltsev, A.L. Bugaev, A.A. Scorynina, A.A. Tereschenko, A.N. Isaeva, S.V. Doronkina, E. G. Kamishova.
Book of abstract “IWSN2017, THE 6thI NTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMARTNANOMATERIALS”.
September 15, 2017 г.

•“Dark-field transmission electron microscopy for nanoparticle analysis” Kamyshova E.G.
Program and abstracts of the 69th student scientific conference of the Faculty of Physics. 2017 (printed book)
External Resource:
Video Link


ID: 891 / Poster - 55 XAFS: 6
All topics
Oral/poster
MS: Beyond pure point diffraction: Theory and application of diffuse scattering, New applications of coherent scattering, Advanced methods for analysis of XAFS and crystallographic data
Keywords: XAFS, Diffuse Scattering, Zinc Selenide, Crystal Structure Determination, Powder Diffraction

High accuracy determination of photoelectric crosssections, X-ray Absorption Fine Structure and nanostructure analysis of zinc selenide using the X-rayExtended Range Technique

Daniel Sier1, Geoffrey P Cousland1, Ryan M Trevorah1, Ruwini S K Ekanayake1, Chanh Q Tran2, James R Hester3, Christopher T Chantler1

1University of Melbourne, Melbourne , Australia; 2La Trobe University; 3Australian Nuclear Science and Technology Organisation

External Resource:
Video Link


ID: 540 / Poster - 55 XAFS: 7
Bursary application
Oral/poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology, XAS and crystallography allied for geomaterials and environmental problems, Energy Materials
Special sessions: Introduction to machine learning
Keywords: LiCoPO4, MOF, XRD, XAS, PCA.

Facile synthesis of nano-structure LiCoPO4@UiO-66 particles and its in-situ XAS, structural properties and electrochemical characterization for lithium batteries

Abdelaziz Aboraia, V. Shapovalov, A. Guda, V. Butova, A.V. Soldatov

Southern federal university, Rostov on-Don, Russian Federation

Bibliography
1-A.M. Aboraia, A.A.A. Darwish, V. Polyakov, E. Erofeeva, V. Butova, Heba Y. Zahran, Alaa F. Abd El-Rehim, Hamed Algarni, I.S. Yahia, Alexander V. Soldatov, Structural characterization and optical properties of zeolitic imidazolate frameworks (ZIF-8) for solid-state electronics applications, optical materials, 100(2020)109648.
2-Igor L.Shukaev, Vera V.Butova, Sergey V.Chernenko, Andrey A.Pospelov, Victor V.Shapovalov, Alexander A.Guda, Abdelaziz M.Aboraia, Heba Y.Zahran, Ibrahim S.Yahia, Alexander V.Soldatov, New orthorhombic sodium iron(+2) titanate, Ceramics International 46 (2020) 4416–4422.
3-Abdelaziz M. Aboraia, V.V.Shapovalov, K.Vetlitsyna-Novikova, A.A.Gud, V.V.Butova, H.Y.Zahran, I.S.Yahia, A.V.Soldatov, First-principle calculation for inherent stabilities of LixCoPO4, NaxCoPO4, and the mixture LixNayCoPO4, Journal of Physics and Chemistry of Solids, Volume 136, January 2020, 109192.
4-Vera V.Butova, Vladimir A.Polyakov, Elena A.Bulanova, Mikhail A.Soldatov, Ibrahim S.Yahia, Heba Y.Zahran, Alla F.Abd El-Rehim, HamedEl Garni, Abdelaziz M.Aboraia, Alexander V.Soldatov, MW synthesis of ZIF-65 with a hierarchical porous structure, Microporous and Mesoporous Materials,293 (2020) 109685.
5-A.A.A.Darwish, A.M.Aboraia, Alexander V.Soldatov, I.S.Yahia, Deposition of Rhodamine B dye on flexible substrates for flexible organic electronics and optoelectronic: Optical spectroscopy by Kramers-Kronig analysis, Optical Materials, Volume 95, September 2019, 109219.
6-Vera V.Butova, Elena A.Bulanova, Vladimir A.Polyakov, Alexander A.Guda, Abdelaziz M.Aboraia, Viktor V.Shapovalov, Heba Y.Zahran, Ibrahim S.Yahia, Alexander V.Soldatov, The effect of cobalt content in Zn/Co-ZIF-8 on iodine capping properties, Inorganica Chimica Acta, Volume 492, 24 June 2019, Pages 18-22.
7-M. Aslam Manthrammel, A.M.Aboraia, Mohd Shakir, I.S. Yahia, Mohammed A. Assirif, H.Y. Zahran, V. Ganesh, S. AlFaify, Alexander V. Soldatov, Optical analysis of nanostructured rose bengal thin films using Kramers–Kronig approach: New trend in laser power attenuation, Optics and Laser Technology 112 (2019) 207–214
8-Assiri, M.A., Aslam Manthrammel, M., Aboraia, A.M., Yahia, I.S., Zahran, H.Y., Ganesh, V., Shakir, M., AlFaify, S., Soldatov, A.V, Kramers–Kronig calculations for linear and nonlinear optics of nanostructured methyl violet (CI-42535): New trend in laser power attenuation using dyes, Physica B: Condensed Matter, 552(2019), 62-70.
9-V.V. Shapovalov, A.A. Guda, N.V. Kosova, S.P. Kubrin, O.A. Podgornova, A.M.Aboraia,
C. Lamberti, A.V. Soldatov Soldatov, Laboratory operando Fe and Mn K-edges XANES and Mössbauer studies of the LiFe0.5Mn0.5PO4 cathode material, Radiation Physics and Chemistry in press
10- M.A., Martini, A., Bugaev, A.L., Pankin, I., Medvedev, P.V., Guda, A.A., Aboraia, A.M., Podkovyrina, Y.S., Budnik, A.P., Soldatov, A.A., Lamberti, C, The insights from X-ray absorption spectroscopy into the local atomic structure and chemical bonding of Metal-organic frameworks, Polyhedron,155 (2018), 232-253.
11-Butova, V.V., Polyakov, V.A., Budnyk, A.P., Aboraia, A.M., Bulanova, E.A., Guda, A.A., Reshetnikova, E.A., Podkovyrina, Y.S., Lamberti, C., Soldatov, A.V. Zn/Co ZIF family: MW synthesis, characterization, and stability upon halogen sorption, Polyhedron,154(2018), 457-464.
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ID: 492 / Poster - 55 XAFS: 8
Bursary application
Oral/poster
MS: Stimuli-responsive crystalline compounds, Advanced methods for analysis of XAFS and crystallographic data
Keywords: Valence tautomerism, spatial mapping, cobalt complexes, X-ray diffraction, X-ray absorption

Mapping the thermo-induced valence tautomerism in Cobalt dioxolane single crystals

Ludmila Leroy1, Lucas Pimenta1, Leonardo Calazans1, Marcos Ribeiro2, Frederico Lima3, Simone Alexandre1, David Shultz4, Majed Chergui5, Carlos Pinheiro1

1Physics department, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte, MG - Brazil; 2Chemistry department, Universidade Federal do Espírito Santo, Espírito Santo, ES - Brazil; 3European XFEL, Holzkoppel 4, 22869 Schenefeld, Germany; 4Department of Chemistry, North Carolina State University, Raleigh, NC 27695‐8204, USA; 5Laboratoire de Spectroscopie Ultrarapide, ISIC-FSB-BSP, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

Bibliography
Samara, Y. N., Brennan, H. M., McCarthy, L., Bollard, M. T., Laspina, D., Wlodek, J. M., ... Soares, A. S., Leroy, L* (2018). Using sound pulses to solve the crystal-harvesting bottleneck. Acta Crystallographica Section D: Structural Biology, 74(10), 986-999.

Leroy, L., Barbosa, J. A. R. G., de Prat‐Gay, G., Polikarpov, I., & Pinheiro, C. B. (2020). The structure of the extended E2 DNA‐binding domain of the bovine papillomavirus‐1. Proteins: Structure, Function, and Bioinformatics, 88(1), 106-112.
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6:10pm - 7:00pmPL-3: The structural biology of pathogenic amyloid fibrils
Location: Panorama

David Eisenberg

 
ID: 1916 / PL-3: 1
Plenary and keynote
Invited lecture to session
Keywords: amyloid family, pathogenesis

The Expanding Amyloid Family: Structure, Stability, Function, and Pathogenesis

David Eisenberg

UCLA, Los Angeles, United States of America

External Resource:
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7:00pm - 7:45pmClosing ceremony: Poster prizes, closing
Location: Panorama

 
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