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Session Overview | |
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Location: Club C 50 1st floor |
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| 10:20am - 12:45pm |
MS-4: Quantum crystallography challenges and newest accomplishments Location: Club C Chair: PIERO MACCHI Chair: Dietmar Stalke Invited: Alessandro Genoni (France), Nicolas Claiser (France) Introduction to session 10:25am - 10:55am Multi-determinant X-ray restrained wavefunction approaches 10:55am - 11:25am Spin resolved charge density and wave function refinements: the Mollynx/MoPro software 11:25am - 11:45am N-representable one-electron reduced density Matrices reconstruction at non-zero temperatures. 11:45am - 12:05pm Accurate refinement of hydrogen atoms positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals 12:05pm - 12:25pm Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds. |
| 2:45pm - 5:10pm |
MS-13: Porous framework materials for gas adsorption/separation Location: Club C Chair: Angiolina Comotti Chair: Ryotaro Matsuda Invited: Michael Zaworotko (Ireland) , Catharine Esterhuysen (South Africa) Introduction to session 2:50pm - 3:20pm Crystal Engineering of Ultramicroporous Materials 3:20pm - 3:50pm The role of noncovalent interactions in the properties of porous compounds 3:50pm - 4:10pm Direct observation of the xenon physisorption process in mesopores by combining in situ Anomalous Small-Angle X‑ray Scattering and X‑ray Absorption Spectroscopy 4:10pm - 4:30pm Crystal engineered hybrid ultramicroporous materials for single-step ethylene purification from C2-CO2 ternary mixture 4:30pm - 4:50pm Gas adsorption and separation: tuning the channel electrostatics for CO2. Elucidation of CO2 adsorption process in a bis-pyrazolate based MOF through HR-PXRD |
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| 10:20am - 12:45pm |
MS-20: Dynamic frameworks Location: Club C Chair: Christopher SUMBY Chair: Michael John Zaworotko Invited: Hoi Ri Moon (Republic of Korea), Yao Chen (China) Introduction to session 10:25am - 10:55am Flexible Metal-Organic Frameworks for Hydrogen Isotope Separation 10:55am - 11:25am Novel composite platform: Biomolecules-incorporation for biocatalysis, separation and biopharmaceutical formulations 11:25am - 11:45am Dynamic frameworks: the role of non-covalent interactions 11:45am - 12:05pm Synthesis and structural properties of isostructural Zn(II) M12L8 poly-[n]-catenane using the 2,4,6-tris(4-pyridyl)benzene (TPB) ligand 12:05pm - 12:25pm Cocrystallization, high pressure/low temperature behaviour and vapochromism in a family of aurophilic copper-gold supramolecular networks. 12:25pm - 12:45pm Structural modifications occurring during the water sorption processes on a potential material for autonomous indoor humidity control |
| 2:45pm - 5:10pm |
MS-28: Theory and practice of supramolecular synthons in crystal engineering Location: Club C Chair: Seiji Tsuzuki Chair: Alessia Bacchi Introduction to session 2:50pm - 3:20pm Modulation of halogen, chalcogen and pnictogen bonds by σ-hole tunning 3:20pm - 3:50pm Benzothiadiazole-based luminescent stimuli-responsive materials: The role of “2S–2N” square synthon on their supramolecular arrangement and switchable behaviour 3:50pm - 4:10pm Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives 4:10pm - 4:30pm Gold(III) as an effective electrophilic site, namely coinage bond donor: assembly of AuCl4ˉ units into supramolecular anionic polymers 4:30pm - 4:50pm Experimental and ab initio molecular dynamics study of hydrogen bond systems in selected crystals 4:50pm - 5:10pm Thermally Actuating Multifunctional Molecular Crystals |
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| 10:20am - 12:45pm |
MS-38: Structural, electronic and magnetic ordering: From fundamental physics to functionality Location: Club C Chair: Javier Sanchez-Benitez Chair: Ovidiu Garlea Invited: Christian Balz (USA), Mark Senn (UK) Introduction to session 10:25am - 10:55am Magnetic Phase diagram of alpha-RuCl3 10:55am - 11:25am Striping of orbital-order with charge-disorder in optimally doped manganites 11:25am - 11:45am Formation and ordering of orbital molecules in AV2O4 spinels 11:45am - 12:05pm Perovzalates: a family of perovskite-related oxalates 12:05pm - 12:25pm Aurivillius oxyfluorides: nuclear and magnetic order and the role of the anion sublattice 12:25pm - 12:45pm Intermartensitic transformation between modulated structures in Heusler Ni-Mn-Ga(-Fe) single crystals |
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| 10:20am - 12:45pm |
MS-45: Frustrated magnetic order and emerging science Location: Club C Chair: Romain Sibille Chair: Geetha Balakrishnan Invited: Beauvois Ketty (France), Nicolas Gauthier (USA) Introduction to session 10:25am - 10:55am Dimer physics in the frustrated Cairo pentagonal antiferromagnet Bi2Fe4O9 10:55am - 11:25am Characterizing the local charge density to determine complex magnetic correlations, and vice versa 11:25am - 11:45am Magnetic structure and interactions in 2D layered van der Waals semiconductors CrPS4 and MnPSe3 probed with neutron scattering 11:45am - 12:05pm Geometric frustration on the trillium lattice in a magnetic metal–organic framework 12:05pm - 12:25pm Investigating Kosterlitz-Thouless physics in the triangular lattice antiferromagnet TmMgGaO4 12:25pm - 12:45pm Nanoscale distortions and ground state selection in geometrically frustrated magnets |
| 2:45pm - 5:10pm |
MS-53: Function and application of porous crystals Location: Club C Chair: Karena Chapman Chair: Fernando Uribe-Romo Introduction to session 2:50pm - 3:20pm Densely Packed UV-Visible Light Responsive Photocatalytic Pairs in Hexagonally Arrayed Silicate Nanochannels for Hydrogen Production 3:20pm - 3:50pm MOFs as hosts to analogues of complex magnetic phases 3:50pm - 4:15pm NMR crystallography of 2D and 3D assemblies of functional molecules 4:15pm - 4:40pm From CO2 to dimethyl ether: mesostructured acidic oxides for methanol dehydration to design bifunctional catalysts |
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| 10:20am - 12:45pm |
MS-62: The mineral/life interface - prebiotic chemistry, biomineralization, advanced biomimetic materials Location: Club C Chair: Juan Manuel Garcia-Ruiz Chair: Giuseppe Falini Invited: Boaz Pokroy (Israel), Abel Moreno (Mexiko) Introduction to session 10:25am - 10:55am Incoporation of amino acids into inorganic crystalline hosts: from biomineralization to bio-Inspired band gap engineering 10:55am - 11:25am The role of intramineral proteins involved into the biomineralization of calcium carbonate in eggshells formation. Implications to the dinosaurs´ extinction 11:25am - 11:45am Crystal texture of mineral self-organized structures from soda lake water and their implication to early Earth and prebiotic chemistry 11:45am - 12:05pm Structure and properties of coralline red alga: from helical configuration to alternating layers 12:05pm - 12:25pm Non-destructive 3D orientational mapping of bone using diffractive X-ray tomography |
| 1:00pm - 2:30pm |
ECA - SIG-6: ECA - SIG-6 Instrumentation and Experiment Location: Club C |
| 2:45pm - 5:10pm |
MS-70: Matter at extreme conditions at SR and XFEL: complementarity of spectroscopy and diffraction Location: Club C Chair: Angelika Dorothea Rosa Chair: Ulf Zastrau Invited: Virginia Monteseguro (Spain, ESRF), Emma McBride (USA, SLAC) Introduction to session 2:50pm - 3:20pm Unveiling the structural and electronic interplay in 3d and 4f/5d compounds at high-pressure 3:20pm - 3:50pm Phase Transition Lowering and Melting in Dynamically-Compressed Silicon and Germanium at the LCLS 3:50pm - 4:05pm A new internally heated diamond anvil cell system for time resolved optical and x-ray measurements. 4:05pm - 4:20pm EMA beamline status and its XRD prospects 4:20pm - 4:35pm Fast EXAFS measurement in piezo-driven single-crystal monochromatization scheme 4:35pm - 4:50pm Unveiling the Structural Behavior under Pressure of Filled M0.5Co4Sb12 (M = K, Sr, La, Ce, and Yb) Thermoelectric Skutterudites 4:50pm - 5:05pm Towards higher densities of matter: ultra-high pre-compression in shock dynamic experiments |
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| 10:20am - 12:45pm |
MS-76(59b): Crystal chemistry with emerging technology II Location: Club C Chair: Consiglia Tedesco Chair: Toru Asahi Introduction to session 10:25am - 10:55am In situ study of chemical synthesis using high-energy X-ray diffraction on beamline I12 at Diamond Light Source 10:55am - 11:25am The solid-state chemistry of rhodium(I) pincer complexes under extreme conditions. 11:25am - 11:45am Insight into the Structural Variations of Fergusonite-Type Structures: Combined Experimental and Computational Studies 11:45am - 12:05pm Growth and spectroscopic studies of Na2W2O7 crystals doped with Ce+4 and Cr+3 ions, promising scintillation detectors of elementary particles 12:05pm - 12:25pm Correlation between structural studies and third order NLO properties of three new semi-organic compounds 12:25pm - 12:45pm Structural, magnetic and optical properties study of tellurium–based: Sr3–xPbxFe2TeO9 (0 ≤ x ≤ 2.25) double perovskites |
| 1:00pm - 2:30pm |
ECA-1: ECA EC meeting 2 Location: Club C Chair: Udo Heinemann Chair: Arie van der Lee ECA EC meeting |
| 2:45pm - 3:50pm |
SMS-6: Spectroscopy applied to electrochemistry: operando studies Location: Club C Chair: Jasper Rikkert Plaisier Chair: Dibyendu Bhattacharyya Invited: Moniek Tromp (The Netherlands), Mahalingam Balasubramanian (USA) Introduction to session 2:50pm - 3:20pm Operando X-ray Absorption Spectroscopy probing Dynamic Processes in Batteries 3:20pm - 3:50pm Operando diagnostics of cathode materials based on novel sodium iron titanites |
| 3:55pm - 5:25pm |
SMS-5: Advances in data and model validation in biomolecular Small-Angle Scattering: Impacts on data and meta-data recording and data archiving Location: Club C Chair: Javier Perez Chair: Thomas Weiss Invited: Dina Schneidman (Israel), Thomas Grant (USA) Introduction to session 4:00pm - 4:30pm Representing low-resolution electron density maps from solution scattering data 4:30pm - 5:00pm Integrative modeling of structure and dynamics of macromolecules based on SAXS profiles and cross-linking mass spectrometry |
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| 10:20am - 12:45pm |
MS-91: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Location: Club C Chair: Mitsuhiro Shibayama Chair: Jrjeng Ruan Invited: Julia Kornfield (USA), Christine M. Papadakis (Germany) Introduction to session 10:25am - 10:55am Metastable structures, interplay of sequential deformations, and interactions between tungsten disulfide nanotubes and poly(L-lactide) studied by in situ X-ray scattering 10:55am - 11:25am Kinetics of mesoglobule formation and disintegration in solutions of thermoresponsive polymers after fast pressure jumps 11:25am - 11:45am Aggregation States and Proton Conductivity in Perfluorosulfonic Acid Thin Films under Humidity Condition 11:45am - 12:05pm Exploring the formation of Hf metal-organic frameworks 12:05pm - 12:25pm Transient Domain Structure of Coalescence-Induced Self-Organization in Droplet Phase Separation 12:25pm - 12:45pm SAXS-revealed nanostructures of poly(ethylene glycol)-grafted phospholipid vescicles |
| 2:45pm - 5:10pm |
MS-98: 2D type crystals and their heterostructures Location: Club C Chair: Matteo Bosi Chair: Adela Rodríguez-Romero Invited: Eli Sutter (USA), Xinliang Feng (Germany) Introduction to session 2:50pm - 3:20pm 1D Nanowires of 2D Layered Materials: A New Frontier in Nanomaterials 3:20pm - 3:50pm Advances in organic 2D crystals 3:50pm - 4:10pm Crystal growth and characterisation of organic-inorganic lead-free 2D double perovskite for application in radiation sensin 4:10pm - 4:30pm Determination of stress, cracks and defects density in crystals after wafer-bonding processes: a novel HRXRD – X-ray micro CT conjoint analytical approach 4:30pm - 4:50pm Crystallography online by the Bilbao Crystallographic Server: new computer tools for the study of layer and multi-layer materials |