XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 1st Nov 2024, 12:06:30am CET
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Session Overview | |
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Location: Club D 50 1st floor |
| Date: Sunday, 15/Aug/2021 | |
| 10:20am - 12:45pm | MS-8: Social media and new frontiers for spreading crystallographic Location: Club D Session Chair: Andrea Ienco Session Chair: Helen Maynard-Casely Invited: Delphine Chenevier (France), Rhiannon Morris (Australia) |
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10:20am - 10:25am
ID: 1738 / MS-8: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 684 / MS-8: 2 General interest Invited lecture to session MS: Social media and new frontiers for spreading crystallographic Keywords: science communication, social media, scicomm Humanising science to reach new audience ESRF, Grenoble, France External Resource:
 10:55am - 11:25am
ID: 198 / MS-8: 3 General interest Invited lecture to session MS: Social media and new frontiers for spreading crystallographic Keywords: Crystallography, Social Media Using social media to make crystallography accessible Walter and Eliza Hall Institute,Parkville, Australia External Resource:
11:25am - 11:45am
ID: 1131 / MS-8: 4 General interest Oral/poster MS: Social media and new frontiers for spreading crystallographic Keywords: database, education, CSD, communication Using social media to share the wonders of crystallography - perspectives from a structural database Cambridge Crystallographic Data Centre, Cambridge, United Kingdom External Resource:
11:45am - 12:05pm
ID: 384 / MS-8: 5 General interest Oral/poster MS: Social media and new frontiers for spreading crystallographic Keywords: social media; memes; science communication Memes: a new avenue for spreading crystallographic knowledge for the next generation 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 External Resource:
12:05pm - 12:25pm
ID: 1043 / MS-8: 6 General interest Oral/poster MS: Social media and new frontiers for spreading crystallographic Special sessions: Using crystallography for education during the pandemic Keywords: science-communication; Lithium; batteries; inspiration; accessibility. The Building Blocks of Battery Technology: Inspiring the next generation of battery researchers 1School of Chemistry, The University of Birmingham, Edgbaston, B15 2TT, UK; 2School of Education, The University of Birmingham, Edgbaston, B15 2TT, UK; 3School of Metallurgy and Materials, The University of Birmingham, Edgbaston, B15 2TT, UK External Resource:
12:25pm - 12:45pm
ID: 1100 / MS-8: 7 General interest Oral/poster MS: Social media and new frontiers for spreading crystallographic Keywords: Social Media, Young Crystallographers, Scientific Community Social media for the growth of a scientific community: the case of the Italian Young Crystallographers Group University of Parma, Parma, Italy External Resource:
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| 2:45pm - 5:10pm | MS-11: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Location: Club D Session Chair: Martin U. Schmidt Session Chair: Fabia Gozzo Invited: Kenneth Harris (UK), Jim Kaduk (USA) |
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2:45pm - 2:50pm
ID: 1741 / MS-11: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 631 / MS-11: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: pharmaceutical, powder diffraction, Rietveld refinement, density functional theory Crystal Structures of Large-Volume Commercial Pharmaceuticals 1North Central College, Naperville, United States of America; 2ICDD, Newtown Square, United States of America External Resource:
3:20pm - 3:50pm
ID: 1371 / MS-11: 3 Methods and instruments Invited lecture to session MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: Powder X-ray Diffraction; Structure Determination; Solid-state NMR; DFT Calculations; 3D Electron Diffraction Structure determination from powder X-ray diffraction data augmented by complementary techniques School of Chemistry, Cardiff University, Cardiff CF10 3AT, Wales, United Kingdom External Resource:
3:50pm - 4:10pm
ID: 999 / MS-11: 4 Chemical crystallography, crystal structures Oral/poster MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: Cocrystals, polymorphism, supramolecular tautomerism, Polymorphic transition, time-resolved monitoring Monitoring polymorphic transition of a cocrystal to a salt using time-resolved X-ray powder diffraction and solid-state nuclear magnetic resonance spectroscopy 1McGill University, Montreal, Canada; 2Max Planck Institute for Solid State Research, Stuttgart, Germany; 3University of Warsaw, Warsaw, Poland External Resource:
4:10pm - 4:30pm
ID: 736 / MS-11: 5 Chemical crystallography, crystal structures Oral/poster MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: Structure Determination from Powder X-ray Diffraction data; dehydration; crystal structure, pharmaceutics; quantum mechanics Mechanism elucidation of Stepwise dehydration of pharmaceutical hydrate crystals by structure determination from powder diffraction data Department of Chemistry, Tokyo Institute of Technology, Tokyo, Japan External Resource:
4:30pm - 4:50pm
ID: 180 / MS-11: 6 Bursary application Poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, Non-covalent interactions in crystal engineering, Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications 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: Powder diffraction; structure determination; trichlormethiazide; DASH; Topas-Academic Structure determination of racemic trichlormethiazide from powder diffraction data 1Laboratorio de Cristalografía-LNDRX, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Merida, Venezuela, Bolivarian Republic of; 2Grupo de Investigación en Química Estructural (GIQUE), Escuela de Química, Facultad de Ciencias, Universidad Industrial de Santander, Bucaramanga, Colombia; 3Avant-garde Materials Simulation, Alte Str. 2, D-79249 Merzhausen, Germany Bibliography
1.A.J. Dugarte Dugarte. “Caracterización Estructural de posibles polimorfos del Fluconazol y Clotrimazol y algunos de sus Derivados Metálicos”. Licenciado degree thesis. Thesis advisers: J.M. Delgado, G. Díaz de Delgado. Defended 27 of Julyof 2015. 2.E. Chalbaud-Mogollón, P. Serena, A. Dugarte, M. Pernía-Rojas, J. Bracho, J. Bloem, L. Mogollón. “Creación de una red de divulgación sobre nanotecnología a través de redes sociales y una catedra itinerante de nanotecnología”. VI Taller Iberoamericano de Enseñanza de la Física Universitaria. 2012. 3.A. Dugarte, J. Contreras, G. Díaz de Delgado, J. M. Delgado. J. L. Pinto, J. A. Henao. “X-ray powder diffraction data of the antifungal agents Clotrimazole and Fluconazole” Powder Diffraction, 2014, 29(3), 289-294. DOI:10.1017/S0885715613001425. 4.A. Dugarte, J. Contreras, G. Díaz de Delgado, M. Delgado, I. Molina-Molina, C. Power.“Sobre la estructura del semiconductor TlInS2”. Rev. LatinAm. Metal. Mat. 2016, 36(1). 5.J. Zerpa, P. Rodríguez, G. Márquez, A. Dugarte, J. Delgado, J. Contreras, C. Lugo, M. Villarroel, H. Del Castillo, F.Imbert. “Caracterización estructural mediante difracción de rayos X de polvo de la zeolita Beta: un análisis por el método Le Bail”. Avances en Química 2018, 13(2), 45-48. 6.A. Dugarte, J. van de Streek, A. dos Santos, L. Daemen, A.A. Puretzky, G. Díazde Delgado, J.M. Delgado, “Structure determination of oxamic acid from laboratory powder X-Ray diffraction data and energy minimization by DFT-D”. Journal of Molecular Structure, 2019, 1177, 310-316. DOI: 10.1016/j.molstruc.2018.09.089. External Resource:
4:50pm - 5:10pm
ID: 592 / MS-11: 7 Chemical crystallography, crystal structures Oral/poster MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: Charge flipping, radiation sensitivity, structure determination Difficult structures of organic molecules and how to solve them DECTRIS Ltd., Baden-Daettwil, Switzerland External Resource:
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| Date: Monday, 16/Aug/2021 | |
| 10:20am - 12:45pm | MS-23: Ptychography: present and near future Location: Club D Session Chair: Manuel Guizar Sicairos Session Chair: Julio Cesar da Silva Invited: Chris Jacobsen (USA), Julian Reinhardt (USA) |
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10:20am - 10:25am
ID: 1752 / MS-23: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1391 / MS-23: 2 All topics Invited lecture to session MS: Ptychography: present and near future Keywords: X-ray ptychography, x-ray microscopy, nanoscale imaging Ptychography: how it has developed, and where it might lead Argonne Lab/Northwestern University, Argonne, United States of America 10:55am - 11:25am
ID: 1395 / MS-23: 3 All topics Invited lecture to session MS: Ptychography: present and near future Keywords: ptychography; microscopy, scientific software development, data formats, synchrotron Collaborative software solutions and data standards for ptychographic Imaging 1Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; 2Center for Advanced Mathematics for Energy Research Applications (CAMERA), Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; 3National Energy Research Scientific Computing Center (NERSC) Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; 4Advanced Photon Source, Argonne National Laboratory, Lemont, IL 60439, United States; 5National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973, United States External Resource:
11:25am - 11:45am
ID: 748 / MS-23: 4 Methods and instruments Oral/poster MS: Ptychography: present and near future Keywords: synchrotron tomography, Rietveld analysis, ptychography, amorphous components, mass density Quantitative analysis of cementitious materials by X-ray ptychographic nanotomography 1Universidad de Malaga, Malaga, Spain; 2Universite Grenoble Alpes, Grenoble, France; 3ESRF synchrotron, Grenoble, France; 4Paul Scherrer Institut, Villigen, Switzerland External Resource:
11:45am - 12:05pm
ID: 1121 / MS-23: 5 Methods and instruments Oral/poster MS: Ptychography: present and near future Keywords: synapse, ptychography, neuroscience Imaging of synapses in 3D with non-destructive synchrotron X-ray ptychography 1The Francis Crick Institute, London, United Kingdom; 2cSAXS beamline, Paul Scherrer Institut, Villigen, Switzerland; 3ID16A beamline, ESRF, Grenoble, France; 4Electron Microscopy Facility, Paul Scherrer Institut, Villigen, Switzerland External Resource:
12:05pm - 12:25pm
ID: 1140 / MS-23: 6 Methods and instruments Poster MS: Ptychography: present and near future Keywords: catalyst, ptychography, X-rays, synchrotron, spectro-ptychography Spectral X-ray ptychography for the investigation of technical catalysts 1Univ. Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38000 Grenoble, France; 2King Abdullah University of Science and Technology, KAUST Catalysis Center, Advanced Functional Materials, Thuwal 23955, Saudi Arabia; 3King Abdullah University of Science and Technology, Core Labs, Thuwal 23955, Saudi Arabia External Resource:
12:25pm - 12:45pm
ID: 1097 / MS-23: 7 Methods and instruments Oral/poster MS: Ptychography: present and near future Keywords: Ptychography, Tomography Coupled ptychography and tomography reconstruction of experimental data 1Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; 2Department Physik, Universität Hamburg, Hamburg, Germany; 3Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Karlsruhe,, Germany; 4Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany; 5Institute of Chemical Reaction Engineering, Friedrich-Alexander-University Erlangen-Nürnberg, Erlangen, Germany External Resource:
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| 2:45pm - 5:10pm | MS-27: New trends in pharmaceutical materials Location: Club D Session Chair: Nikoletta B. Bathori Session Chair: Laszlo Fabian Invited: Tonglei Li (USA), Doris Braun (Austria) |
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2:45pm - 2:50pm
ID: 1756 / MS-27: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 846 / MS-27: 2 Materials and minerals Invited lecture to session MS: New trends in pharmaceutical materials Keywords: hydrate; sulphate salts; brucine; strychnine; moisture (de)sorption; stability Troublesome hydrates of alkaloids University of Innsbruck, Innsbruck, Austria External Resource:
3:20pm - 3:50pm
ID: 1573 / MS-27: 3 All topics Invited lecture to session MS: New trends in pharmaceutical materials Keywords: concomitant polymorphism; solvent-mediated phase transition; population balance modeling Kinetic Retraction at the Onset of Concomitant Crystallization Purdue University, West Lafayette, United States of America External Resource:
3:50pm - 4:10pm
ID: 842 / MS-27: 4 Chemical crystallography, crystal structures Oral/poster MS: New trends in pharmaceutical materials Keywords: Pharmaceuticals, digital design, particle properties, structure property relationships “Particle Informatics”: Evolving methods for understanding particle properties Cambridge Crystallographic Data Centre, Cambridge, United Kingdom External Resource:
4:10pm - 4:30pm
ID: 930 / MS-27: 5 All topics Oral/poster MS: Crystal structure prediction, Polymorphism and structural transformation of organic crystals from synthesis to characterization, New trends in pharmaceutical materials Keywords: crystal structure prediction, property prediction, aqueous solubility, pharmaceuticals, free energy perturbation A Novel Physics-based Ensemble Modeling Approach that Utilizes Crystal Packing to Predict Aqueous Thermodynamic Solubility Solid-State Chemistry, Abbvie, North Chicago, United States of America External Resource:
4:30pm - 4:50pm
ID: 822 / MS-27: 6 All topics Oral/poster MS: Structure guided drug design and antibiotic resistance targets, Solid state reactions and dynamics, New trends in pharmaceutical materials, Data-driven discovery in crystallography Posters only: Physical and fundamental crystallography (if it does not fit to any specific topics), Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: : Interoperability; radiopharmaceutical drug development; catalysis; rhenium cluster formation The harvesting of small molecule structure and dynamic data for macromolecular and catalytic usage. University of the Free State, Bloemfontein, South Africa External Resource:
4:50pm - 5:10pm
ID: 1113 / MS-27: 7 Chemical crystallography, crystal structures Oral/poster MS: Stimuli-responsive crystalline compounds, New trends in pharmaceutical materials, Crystal structures of pharmaceutical and organic compounds from electron diffraction Keywords: absolute structure, absolute configuration, chirality, 3D electron diffraction, MicroED Absolute configuration directly determined from 3D electron diffraction data 1Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic; 2Institute of Inorganic Chemistry, Leibniz University Hannover, Hannover, Germany External Resource:
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| Date: Tuesday, 17/Aug/2021 | |
| 10:20am - 12:45pm | MS-35: Polymorphism and structural transformation of organic crystals from synthesis to characterization Location: Club D Session Chair: Kenneth D. M. Harris Session Chair: Doris E. Braun Invited: David Bryce (Canada), Franziska Emmerling (Germany) |
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10:20am - 10:25am
ID: 1766 / MS-35: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 139 / MS-35: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: cocrystal, NMR, solid-state NMR, halogen bond, chalcogen bond Preparation strategies and solid-state NMR characterization of supramolecular architectures based on halogen bonds, chalcogen bonds, and pnictogen bonds University of Ottawa, Ottawa, Canada External Resource:
10:55am - 11:25am
ID: 1141 / MS-35: 3 Chemical crystallography, crystal structures Invited lecture to session MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: Cocrystals, mechanochemistry, in situ, polymorphism, time-resolved Mechanochemical cocrystal formation: Insights into polymorph control Federal Institute for Materials Research and Testing, Berlin, Germany External Resource:
11:25am - 11:45am
ID: 1082 / MS-35: 4 All topics Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, New trends in pharmaceutical materials, Crystallization mechanisms of small molecule systems Keywords: P1 structures; approximate symmetry; subperiodic symmetry Pervasive approximate symmetry in organic P1 structures University of Kentucky, Lexington, United States of America External Resource:
11:45am - 12:05pm
ID: 688 / MS-35: 5 Bursary application Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, Crystal structures of pharmaceutical and organic compounds from electron diffraction Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: polymorphism, electron diffraction, crystallization The Crystal Structure of Indomethacin Polymorph δ Solved by 3D Electron Diffraction 1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm SE-106 91, Sweden; 2School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006, China Bibliography
“Polymorph evolution during crystal growth studied by 3D electron diffraction” Broadhurst, E. T., Xu, H., Clabbers, M. T. B., Lightowler, M., Nudelman, F., Zou, X. & Parsons, S. (2020). IUCrJ 7, 5-9 External Resource:
12:05pm - 12:25pm
ID: 1103 / MS-35: 6 Chemical crystallography, crystal structures Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, Crystallization mechanisms of small molecule systems Keywords: laser-induced nucleation, NPLIN, glycine, polymorphism, polarization switching Analysis of the experimental parameters impacting Non-Photochemical Laser-Induced nucleation of glycine in water 1SPMS, Centralesupelec, Gif sur Yvette, France; 2BUCT Paris Curie Engineer School, Beijing, China; 3Institute of Nuclear Sciences, Vinca, Serbia; 4EM2C, Centralesupelec, Gif sur Yvette, France External Resource:
12:25pm - 12:45pm
ID: 1279 / MS-35: 7 Chemical crystallography, crystal structures Oral/poster MS: Stimuli-responsive crystalline compounds, Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: Time-resolved study, Photocrystallogrphy, Ultrafast dynamics, Polymorphs, Intramolecular charge transfer Photo-induced electron transfer in Pyrene-(CH2)2-N,N'-Dimethylaniline: Time-resolved pink Laue X-ray diffraction studies on crystalline polymorphs. 1Photon Science Division, Deutsches Elektronen-Synchrotron DESY, Hamburg, 22607, Germany; 2Center for Advanced Radiation Sources, The University of Chicago, Chicago, Illinois 60637, US.; 3Center for Nanoscale Materials, Argonne National Laboratory, Illinois 60439, US.; 4Institut für Röntgenphysik, Georg-August-Universität Göttingen, Göttingen, 37077, Germany External Resource:
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| Date: Wednesday, 18/Aug/2021 | |
| 10:20am - 12:45pm | MS-46: In-situ and in operando studies of battery materials Location: Club D Session Chair: Vanessa Kate Peterson Session Chair: Claire Villevieille Invited: Karena Chapman (USA), Sandrine Lyonnard (France) |
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10:20am - 10:25am
ID: 1777 / MS-46: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1126 / MS-46: 2 Materials and minerals Invited lecture to session MS: In-situ and operando studies of battery materials Keywords: operando, cathode, small-angle X-ray scattering, powder diffraction Dynamic heterogeneity in transition metal oxide cathodes Stony Brook University, Stony Brook, United States of America External Resource:
10:55am - 11:25am
ID: 1412 / MS-46: 3 Methods and instruments Invited lecture to session MS: In-situ and operando studies of battery materials Keywords: Batteries, operando, synchrotron, neutron Operando characterization of battery anodes using mXRD and combined SAXS/WAXS CEA IRIG, Grenoble, France External Resource:
11:25am - 11:45am
ID: 199 / MS-46: 4 Bursary application Oral/poster MS: In-situ and operando studies of battery materials, Spectroscopy applied to electrochemistry: operando studies Keywords: operando XAS, Fe3O4 electrode, Li ion battery, Principal Component Analysis (PCA), Multivariate Curve Resolution- Alternate Least Square (MCR-ALS) Insight into the charging-discharging of magnetite electrodes: In-situ XAS study Bhabha Atomic Research Centre, Mumbai, India Bibliography
1.Operando X ray Absorption Spectroscopy Study of Fischer Tropsch Reaction with Co catalysts. Chandrani. Nayak, Preeti Jain, C. P. Vinod, S. N. Jha and D. Bhattacharyya. Journal of Synchrotron Radiation, 26 (2019) 137-144. 2.Structural studies of potassium silicate glasses with fixed iron content and their relation to similar alkali silicates. Manjunath T. Nayak, J. A. Erwin Desa, V. Raghvendra Reddy, C. Nayak, D. Bhattacharyya and S. N. Jha. Journal of non-crystalline solids, 518 (2019) 85-91. 3.Structures of silicate glasses with varying sodium and fixed iron contents. Manjunath T. Nayak, J. A. Erwin Desa, V. Raghvendra Reddy, C. Nayak, D. Bhattacharyya and S. N. Jha. Journal of non-crystalline solids, 509 (2019) 42-47. 4.In Situ XAS Study on Growth of PVP-Stabilized Cu Nanoparticles. Chandrani Nayak, Dibyendu Bhattacharyya, Shambhu Nath Jha and Naba Kishore Sahoo. Chem. Select, 3 (2018) 1-9. 5.Selective oxidation of cyclohexane to cyclohexanone using chromium oxide supported mesoporous MCM-41 nanospheres: Probing the nature of catalytically active chromium sites. K. J. Betsy, Chandrani Nayak, Anish Lazar, Athira Krishnan, Dibyendu Bhattacharyya, S. N. Jha and C. P. Vinod. ChemCatChem 10 (2018) 1-9. 6.High Pressure Phases and Amorphization of a Negative Thermal Expansion Compound TaVO5 Nilesh P. Salke, Rekha Rao, Srungarpu Nagabhusan Achary, Chandrani Nayak, Alka B. Garg, P. S. R. Krishna, A. B. Shinde, Shambu Nath Jha, Dibyendu Bhattacharyya, Jagannath and Avesh Kumar Tyagi. Inorg. Chem., 57 (2018) 6973-6980. 7.New thorium–bismuth oxide solid solutions with oxygen vacancy induced tunable ferromagnetism Buddhadev Kanrar, Nimai Pathak, Chandrani Nayak, Champa Lal Prajapat, Ramakant Mahadeo Kadam, Shambhu Nath Jha, Dibyendu Bhattacharyya, G. Ravikumar and Nand Lal Misra J. Mater. Chem. C, 2017, 5, 8836. 8. Insight into growth of Au@Pt bimetallic nanoparticles: an in-situ XAS study. Chandrani Nayak, D. Bhattacharyya, K. Bhattacharyya, A.K. Tripathi, R. D. Bapat, S. N. Jha and N.K. Sahoo. Journal of Synchrotron Radiation, 2017, 24, 825-835. 9.A Convenient Route for Au@Ti-SiO2 Nanocatalyst Synthesis and its Application for Room Temperature CO Oxidation. Yogita Soni, Anumol Erumpukuthical Ashok Kumar, Chandrani Nayak, Francis Leonard Deepak and C. P. Vinod. J. Phys. Chem. C, 2017, 121, 4946-4957. 10. Nitrogen Doping in Oxygen-Deficient Ca2Fe2O5: A Strategy forEfficient Oxygen Reduction Oxide Catalysts. Chamundi P. Jijil, Moorthi Lokanathan, Sundaresan Chithiravel, Chandrani Nayak, Dibyendu Bhattacharyya, Shambhu Nath Jha, P. D. Babu, Bhalchandra Kakade and R. Nandini Devi. ACS Appl. Mater Intetfaces, 2016, 8, 34387-34395. 11. Growth of Block Copolymer stabilized Metal Nanoparticles: Probed simultaneously by in-situ XAS and UV-Vis spectroscopy. C Nayak, D Bhattacharyya, S N Jha and N K Sahoo. Journal of Synchrotron Radiation, 2016, 23, 293-303. 12.Local structure and Photocatalytic properties of the sol-gel derived Mn-Li co-doped ZnO diluted magnetic semiconductor nanocrystals. Deepak Kumar Dubeya, Digvijay Narayan Singha, Shiv Kumar, Chandrani Nayak, Pathik Kumbhakar, Sambhu Nath Jha, Dibyendu Bhattacharyya, Anup Kumar Ghosh and Sandip Chatterjee. RSC advances, 2016, 6, 22852. 13. Size-Induced Structural Phase Transition at ~6.0 Nm From Mixed Fcc-Hcp to Purely Fcc Structure in Monodispersed Nickel Nanoparticles. Patel, Tarachand; Sharma, Vikash; Singh, Jaiveer; Nayak, Chandrani; Bhattacharyya, Dibyendu; Kaurav, Netram; Jha, Shambhu Nath; Okram, Gunadhor. J. Phys. Chem. C, 2016, 120, 28354-28362. External Resource:
11:45am - 12:05pm
ID: 630 / MS-46: 5 Methods and instruments Oral/poster MS: In-situ and operando studies of battery materials Keywords: Carbonaceous materials; Operando analysis; Lithium Sulfur Battery; State of art electrochemistry; SAS techniques Powerful SAS techniques for operando analysis of battery materials 1Department for Electrochemical Energy Storage, Helmholtz-Zentrum Berlin, Hahn-Meitner-Platz 1, 14109, Berlin, Germany; 2School of Chemistry, UNSW Sydney NSW 2052, Australia; 3Institut für Chemie und Biochemie Freie Universitaet Berlin Takustrasse 3, 14195 Berlin,Germany External Resource:
12:05pm - 12:25pm
ID: 1015 / MS-46: 6 Methods and instruments Oral/poster MS: In-situ and operando studies of battery materials Keywords: Compton scattering, Lithium-ion Battery, Electrode reaction, Turing pattern Redox oscillations in 18650-type lithium-ion cell revealed by in-operando Compton scattering imaging 1Gunma University, Kiryu, Japan; 2Japan Synchrotron Radiation Research Institute, SPring-8, Sayo, Japan; 3Akkurate Oy, Kaarikatu 8b, 20760 Kaarina, Finland; 4University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland; 5Carnegie Mellon University, Pittsburgh, USA; 6Northeastern University, Boston, USA; 7LUT University, FI-53850 Lappeenranta, Finland External Resource:
12:25pm - 12:45pm
ID: 1189 / MS-46: 7 Methods and instruments Oral/poster MS: In-situ and operando studies of battery materials, In-situ and time resolved electron crystallography Keywords: liquid; in-situ; electron diffraction; energy materials; crystal structure Optimization of in-situ 3D electron diffraction in an electrochemical liquid cell for crystal structure determination of energy materials University of Antwerp, Antwerp, Belgium External Resource:
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| 2:45pm - 5:10pm | SMS-4: Using crystallography for education during the pandemic Location: Club D Session Chair: Oluwatoyin Asojo Invited: Karsten Theis (USA) |
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2:45pm - 2:50pm
ID: 1838 / SMS-4: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 892 / SMS-4: 2 Special Sessions Oral/poster Special sessions: Online crystallography: Tools, apps and web services, Using crystallography for education during the pandemic Keywords: Virtual laboratory, Digital X-Ray Diffractometer, COVID-19 Adaptable virtual X-Ray laboratories for online teaching, learning, and authentic practice 1ATeL - Advanced Tools for e-Learning, Swampscott, United States of America; 2Hampton University, Hampton, VA, United States of America; 3Microsoft Corporation, Redmond, WA, United States of America; 4City University of New York, NYC, NY, United States of America; 5Georgia Institute of Technology, Atlanta, GA, United States of America External Resource:
3:20pm - 3:50pm
ID: 1330 / SMS-4: 3 Special Sessions Invited lecture to session Special sessions: Using crystallography for education during the pandemic Keywords: catalysis, conformational change, interactive learning Learning in 3D with Pymol and Proteopedia during a pandemic: enzyme catalysis and conformational change Westfield State University, Westfield, United States of America External Resource:
3:50pm - 4:10pm
ID: 102 / SMS-4: 4 All topics Oral/poster Special sessions: Using crystallography for education during the pandemic Keywords: online teaching, MS Teams Teaching crystallography and X-ray diffraction online with MS Teams - experience Charles University, Faculty of Mathematics and Physics, Czech Republic External Resource:
4:10pm - 4:30pm
ID: 1193 / SMS-4: 5 Special Sessions Oral/poster Special sessions: Using crystallography for education during the pandemic Keywords: teaching crystallography, pandemic, webinar Using Zoom Webinar to Teach Advanced Topics in Crystallography 1Rigaku Americas Corp., The Woodlands, TX, USA; 2Rigaku Europe SE, Frankfurt, Germany; 3University of Regensburg, Regensburg, Germany; 4Cambridge Crystallographic Data Centre Inc, Boston, MA, USA; 5Rigaku Polska Sp. z o. o., Wrocław, Poland; 6OlexSys Ltd, Durham , United Kingdom External Resource:
4:30pm - 4:50pm
ID: 1324 / SMS-4: 6 Special Sessions Invited lecture to session Special sessions: Using crystallography for education during the pandemic Keywords: Education, virtual learning, STEM, Diversity, engagement COVID-proofing Biochemistry and engaging diverse students with Crystallography Research Hampton University, Hampton, United States of America External Resource:
4:50pm - 5:10pm
ID: 1338 / SMS-4: 7 All topics Oral/poster MS: Social media and new frontiers for spreading crystallographic Special sessions: Using crystallography for education during the pandemic Keywords: chemical crystallography; education Integrating a discovery based remote/hybrid crystallography lab module into an undergraduate teaching laboratory during the pandemic Vassar College, Poughkeepsie, New York, United States of America External Resource:
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| Date: Thursday, 19/Aug/2021 | |
| 10:20am - 12:45pm | MS-61: Magnetic structures at extreme conditions and in extreme samples Location: Club D Session Chair: Angel M. Arevalo-Lopez Session Chair: Andrzej Katrusiak Invited: Elena Solana-Madruga (UK), Dawid Pinkowicz (Poland) |
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10:20am - 10:25am
ID: 1792 / MS-61: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 845 / MS-61: 2 Physics and fundamental crystallography Invited lecture to session MS: Magnetic structures at extreme conditions and in extreme samples Keywords: High pressure, A-site manganites, magnetic frustration Complex magnetic structures in frustrated A-site manganites 1CNRS, Université de Lille, Unité de Catalyse et chimie du Solid, 59652 Villeneuve d'Ascq Cedex, France External Resource:
10:55am - 11:25am
ID: 1496 / MS-61: 3 All topics Invited lecture to session MS: Magnetic structures at extreme conditions and in extreme samples Keywords: molecular magnets; high pressure; multifunctionality; photomagnetism; LIESST; spin crossover; long range magnetic ordering; magneto-structural correlations; extreme conditions High pressure effects in molecular magnetic materials with cyanide bridges Jagiellonian University, Faculty of Chemistry, Krakow, Poland External Resource:
11:25am - 11:45am
ID: 832 / MS-61: 4 Physics and fundamental crystallography Oral/poster MS: Magnetic structures at extreme conditions and in extreme samples, Perovskites, Phase transitions in complex materials (structure and magnetism) Keywords: Perovskites, high-pressure, structural transition, magnetic structure Crystal and magnetic structures of the high pressure RMnMnTaO6 (R = Rare earth) double (double) perovskites CSEC and School of Chemistry, University of Edinburgh External Resource:
11:45am - 12:05pm
ID: 1408 / MS-61: 5 All topics Oral/poster MS: Magnetic structures at extreme conditions and in extreme samples, Magnetic structures of novel and functional materials, Perovskites Keywords: perovskite; magnetic order; non-centrosymmetric; high pressure; neutron powder diffraction. Pb2NiOsO6: antiferromagnetic order breaks inversion symmetry in high pressure perovskite 1Durham University, Durham, United Kingdom; 2Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, Piscataway, New Jersey 08854, United States; 3Department of Physics and Astronomy, Rutgers, the State University of New Jersey, Piscataway, New Jersey 08854, United States; 4ISIS Facility, STFC, Rutherford Appleton Laboratory, Didcot, Oxfordshire OX11 0QX, U.K.; 5International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba, Ibaraki 305-0044, Japan;; 6EMAT, University of Antwerp, 2020 Antwerp, Belgium External Resource:
12:05pm - 12:25pm
ID: 865 / MS-61: 6 Methods and instruments Oral/poster MS: Magnetic structures at extreme conditions and in extreme samples, Recent advances in instrumentation Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: Neutron diffraction, High Pressure, diamond anvil cells, single crystal diffraction High Pressure Diffraction on Single Crystals with Hot Neutrons at MLZ 1Institute of Crystallography, RWTH Aachen University, 52056 Aachen, Germany; 2Jülich Centre for Neutron Science at Heinz Maier-Leibnitz Zentrum, Forschungszentrum Jülich GmbH, 85747 Garching, Germany; 3Jülich Centre for Neutron Science–2/Peter Grünberg-Institute–4, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany External Resource:
12:25pm - 12:45pm
ID: 1187 / MS-61: 7 Physics and fundamental crystallography 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: YBaCuFeO5, High-temperature Magnetic Spiral, Magnetic Phase Diagram, Multiferroic Magnetic phase diagram of the high-temperature spiral magnet YBaCuFeO5 1Paul Scherrer Institut, Villigen, Switzerland; 2Laboratory for Multiscale Materials Experiments, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; 3Excelsus Structural Solutions (Swiss) AG, PARK innovAARE, 5234 Villigen, Switzerland; 4Institut Laue Langevin, 71 avenue des Martyrs, CS 20156, 38042 Grenoble CEDEX 9, France External Resource:
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| 1:00pm - 2:30pm | ECA - SIG-1: ECA - SIG-1 Macromolecular Crystallography Location: Club D |
| 2:45pm - 5:10pm | MS-65: Graphs, tilings and crystal structures Location: Club D Session Chair: Mark Loyola Session Chair: Bernd Souvignier Invited: Vladislav A. Blatov (Russia), Jean-Guillaume Eon (Brazil) |
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2:45pm - 2:50pm
ID: 1796 / MS-65: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 224 / MS-65: 2 Physics and fundamental crystallography Invited lecture to session MS: Graphs, tilings and crystal structures Keywords: natural tiling; zeolite framework; modelling; crystal growth; intergrowth; hypothetical zeolites; assembly Perceiving zeolite self-assembly within the natural tiling model 1Samara Center for Theoretical Materials Science (SCTMS), Samara National Research University, Samara, Russian Federation; 2Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, Samara, Russian Federation External Resource:
3:20pm - 3:50pm
ID: 573 / MS-65: 3 Chemical crystallography, crystal structures Invited lecture to session MS: Graphs, tilings and crystal structures Keywords: Löwenstein’s rule, periodic nets, quotient graphs, independent sets Combinatorial aspects of Löwenstein’s rule 1Federal University of Rio de Janeiro, Rio de Janeiro, Brazil; 2Rural Federal University of Rio de Janeiro External Resource:
3:50pm - 4:15pm
ID: 334 / MS-65: 4 Bursary application Oral/poster MS: Graphs, tilings and crystal structures Keywords: 3-way 3-fold fabric, layer group, symmetry group, color group, color symmetry Layer Groups associated with 3-way 3-fold isonemal fabrics Ateneo De Manila University, Quezon City, Philippines Bibliography
None External Resource:
4:15pm - 4:40pm
ID: 867 / MS-65: 5 All topics Oral/poster MS: Graphs, tilings and crystal structures, Crystal structure prediction, Handling of big data in crystallography Keywords: crystal similarities, maps of crystal datasets, crystal structure prediction, continuous classification of crystals A unique and continuous code of all periodic crystals University of Liverpool, Liverpool, United Kingdom External Resource:
4:40pm - 5:05pm
ID: 945 / MS-65: 6 Chemical crystallography, crystal structures Oral/poster MS: Graphs, tilings and crystal structures Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: polycrystals, spin liquids, double perovskites, 2D-magnetism Synthesis of magnetically frustrated oxides with double perovskite structure 1Institute for Solid-State and Materials Research, Dresden, Germany; 2Institute for Scintillation Materials NAS of Ukraine, Kharkiv, Ukraine External Resource:
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| Date: Friday, 20/Aug/2021 | |
| 10:20am - 12:45pm | MS-75: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Location: Club D Session Chair: Jan Ilavsky Session Chair: Semra IDE Invited: Masato Ohnuma (Japan), Elliot Paul Gilbert (Australia) |
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10:20am - 10:25am
ID: 1806 / MS-75: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 883 / MS-75: 2 Methods and instruments Invited lecture to session MS: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: food, SANS, USANS Characterising Food Materials and the Case for Extended q Scattering ANSTO, NSW, Australia External Resource:
10:55am - 11:25am
ID: 1170 / MS-75: 3 Materials and minerals Invited lecture to session MS: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: Slow operand; labo-SAXS; Mo-target "Slow operand" measurements by laboratory small-angle X-ray scattering 1Hokkaido University, Sapporo, Japan; 2Ibaraki University, Hitachi, Japan; 3Rakuno Gakuen University, Ebetsu, Japan External Resource:
11:25am - 11:45am
ID: 606 / MS-75: 4 Materials and minerals Oral/poster MS: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: Additive manufacturing; metals and alloys; structure; microstructure; in situ characterization; synchrotron; SAXS Breaking Bad: Towards Certifiable Additively Manufactured Alloys Using Post-Build Heat Treatment 1Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA; 2Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996, USA; 3Department of Materials Science and Engineering, KTH Royal Institute of Technology, Brinellvägen 8, 114 28 Stockholm, Sweden External Resource:
11:45am - 12:05pm
ID: 1090 / MS-75: 5 Materials and minerals Oral/poster MS: Nanocrystalline materials, Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: Silver nanofluid, gold nanofluid, time-evolution, gas-aggregation cluster source, SAXS Time-evolution of Au and Ag nanofluids prepared by direct deposition of gas aggregated nanoparticles into the liquid polymer 1Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 121 16, Prague, Czech Republic; 2Department of Macromolecular Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, Prague, 180 00, Czech Republic External Resource:
12:05pm - 12:25pm
ID: 1166 / MS-75: 6 Materials and minerals Oral/poster MS: Perovskites, Materials for energy conversion and storage, Small- and Wide-Angle Scattering for industrial materials far from equilibrium, Energy Materials Keywords: Ferroelectric, synchrotron, waxs, nanoparticles, thin film XRD, USAXS, SAXS and WAXS Investigations of ferroelectric PZN-4.5PT nanoparticles thin Films 1Laboratoire de Chimie et de Physique des Matériaux (LCPM), University Assane Seck of Ziguinchor (UASZ), Quartier Néma 2, BP 523, Ziguinchor, Senegal; 2Department of Physics & Astronomy, Provost Fellow (2019), Division of University Research, Rowan University, Oak Hall North 109, 201 Mullica Hill Road Glassboro, NJ 08028-1701; 3X-Ray Science Division, Advanced Photon Source, Argonne National Laboratory 9700 S. Cass Avenue, bldg 433A002, Lemont, IL 60439, USA; 4Univ Lyon, INSA-Lyon, LGEF, EA682 - 8 rue de la Physique, F-69621, Villeurbanne, France External Resource:
12:25pm - 12:45pm
ID: 1165 / MS-75: 7 Materials and minerals Oral/poster MS: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: autonomous experimentation, liquid handling, industrial formulations, soft matter The nSoft Autonomous Formulation Laboratory: SANS/SAXS/WAXS Liquid Handling for Industrial Formulation Discovery National Institute of Standards and Technology, Gaithersburg, United States of America External Resource:
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| 1:00pm - 2:30pm | ECA - SIG-14: ECA - SIG-14 Dynamics, Disorder, Diffuse Scattering Location: Club D |
| 2:45pm - 5:10pm | MS-86: Modular structure of inorganic and mineral compounds Location: Club D Session Chair: Isabella Pignatelli Session Chair: Berthold Stöger Invited: Olivier Perez (France), Marie Colmont (France) |
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2:45pm - 2:50pm
ID: 1816 / MS-86: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1626 / MS-86: 2 Materials and minerals Invited lecture to session MS: Modular structure of inorganic and mineral compounds Keywords: Composite, aperiodicity, non stoichiometry Designing Composite Spin Chain Structures Built up of Dimeric and Trimeric Polyhedral Units: The oxides A1+y[(Mn1-xCox)1-z◊z]O3 (A=Ca, Sr; x = 3/8). 1CRISMAT, CNRS-ENSICAEN,6 Bd du Maréchal Juin, 14050 Caen Cedex, France; 2Department of Chemistry, Visva-Bharati University, Santiniketan 731235, West Bengal, India External Resource:
3:20pm - 3:50pm
ID: 863 / MS-86: 3 All topics Oral/poster MS: Modular structure of inorganic and mineral compounds Keywords: Diffraction enhancement of symmetry; modular structures; silicon carbide Diffraction enhancement of symmetry and modular structures 1Radboud University, Faculty of Science, Mathematics and Computing Science, Institute for Mathematics, Astrophysics and Particle Physics. Postbus 9010, 6500 GL Nijmegen, The Netherlands.; 2Université de Lorraine, Vandoeuvre lès Nancy, France External Resource:
3:50pm - 4:15pm
ID: 653 / MS-86: 4 Materials and minerals Oral/poster MS: Modular structure of inorganic and mineral compounds Keywords: Keywords: cronstedtite; polytypism; layer stacking; X-ray diffraction; electron diffraction tomography Polytypism in cronstedtite; how various stacking sequences of layers affect diffraction pattern Institute of Physics of the Czech Academy of Sciences, Prague 8, Czech Republic External Resource:
4:15pm - 4:40pm
ID: 773 / MS-86: 5 Materials and minerals Oral/poster MS: Modular structure of inorganic and mineral compounds, Complex structures of minerals and inorganic materials Keywords: beryllium pnictides; disordered structures; synchrotron radiation Binary beryllium pnictides: ordered and disordered coloring variants of the diamond structure Leipzig University, Faculty of Chemistry and Mineralogy, Leipzig, Germany External Resource:
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| Date: Saturday, 21/Aug/2021 | |
| 10:20am - 12:45pm | MS-94: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering Location: Club D Session Chair: Igor Huskić Session Chair: Tomoji Ozeki Invited: Helen Maynard-Casely (Australia), Ulrich Kortz (Germany) |
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10:20am - 10:25am
ID: 1824 / MS-94: 1 Introduction Oral/poster Introduction to session 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 Jacobs University, Bremen, Germany External Resource:
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 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:
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 Osaka University, Osaka, Japan External Resource:
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 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:
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. 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:
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 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:
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| 2:45pm - 5:10pm | MS-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) |
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2:45pm - 2:50pm
ID: 1833 / MS-99: 1 Introduction Oral/poster Introduction to session 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 1Politecnico di Milano, Milano, Italy; 2Indian Institute of Technology; 3Monash University; 4IITB-Monash Research Academy External Resource:
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. 1CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France; 2University Felix Houphouet-Boigny, Abidjan, Côte d'Ivoire External Resource:
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. 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:
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 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:
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 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:
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 McGill University, Montreal, Canada External Resource:
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