cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15156/bio/sh0863590.10fu
title: SH0863590.10FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh0863591.10fu
title: SH0863591.10FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh0863592.10fu
title: SH0863592.10FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh0863593.10fu
title: SH0863593.10FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15151/esrf-es-1018257583
title: Structural Biology of Macromolecules and Macromolecular complexes from India

description: Structural biology research groups located in India constitute the INDIA-BAG and will utilize MX & SAXS to study different biological macromolecules. The non-proprietary agreement signed between ESRF and the Department of Biotechnology (DBT) enables studies that provide fundamental mechanistic insight regarding different biological processes. A brief description of over 50 research groups is provided in the global summary and a summary of their research contributions involving data collected at ESRF is provided in the 2 year BAG report. The ESRF-India partnership is supported by a single grant provided to the RCB by the DBT. Please note that a report listing no. of shifts utilized, details of users and the research output from these visits has to be sent to the DBT to obtain release of funds to pay ESRF membership dues. Consequently, all the structural biologists from India are grouped in a single BAG to enable monitoring of progress to collect the required statistics.
DOI: 10.15151/esrf-es-1018274187
title: Structural Biology BAG - Portugal

description: The Portuguese MX BAG includes 13 PIs from three different institutions. Our research interests include soluble and membrane proteins of biomedical interest from humans or pathogenic organisms, several of which can be drug targets. Focus is also given to structural enzymology, aimed at the elucidation of reaction mechanisms, active sites, and inhibition tolerance in proteins with potential biotechnology applications. In several cases, complementary structural biology approaches are being used, combining MX with SAXS and, more recently, CryoEM.
DOI: 10.15151/esrf-es-1025590226
title: Structural and dynamical studies from the Gothenburg BAG

description: This BAG has been remodeled in 2021 so as to reflect the realities of ESRF usage. Several years ago, at the request of the ESRF, we merged with scientists at Lund University to create a joint Gothenburg/Lund BAG. In practice, as MAX IV Laboratory (Lund) has been increasingly successful at serving the needs of its users, demand for ESRF BAG time from scientists based in Lund decreased. We are therefore returning this BAG to be from scientists at the University of Gothenburg only, which both reflects the reality of the situation and simplifies management of the BAG. Moreover, our interests of scientists at the University of Gothenburg have become increasingly dominated by serial synchrotron crystallography applications and difference X-ray scattering. For these reasons our request for beamtime has changed to create more space for these methodology developments, while maintaining an appropriate request for access to more traditional cryo-crystallography approaches.
DOI: 10.15151/esrf-es-1025590371
title: BAG for the Structural Biology Groups in Madrid

description: This proposal is a collaborative effort of the Structural Biology Groups of Madrid with the objective to form a strong core of scientist devoted to this area of research in Spain. It is composed of 18 groups distributed in 4 research Institutes.
DOI: 10.15151/esrf-es-1024537426
title: Hybrid Luminescent Materials by Incorporating Metal Halides into Metal-Organic and Covalent Organic Reticular Templates

description: We explore various reticular porous materials, such as metal-organic and covalent organic frameworks and polyhedra as molecular templates for formation of confined atomically defined solid-state structures within the pores by incorporation of main group metal halide (MH) compounds. MH materials are known to exhibit exceptional luminescence and other optoelectronic properties. Single crystals of the porous materials can be employed as molecular templates for crystallizing MHs within the cavities. In this way, geometry, functionality, electric charge and topology of the pores determines the structure of resulting metal halide units, what might enable rational synthesis of desired solids and gives access to structures which are not known to form otherwise, and thus further tailoring optoelectronic properties. Our current work focuses on explorations of various frameworks and polyhedra and MHs as hosts and guests, respectively, offering vast compositional and structural space to dive in.
DOI: 10.15151/esrf-es-1023953096
title: 3D structure or minerals and microbes in ice cores - what triggers the melting of the Greenland Ice Sheet

description: The Greenland Ice Sheet (GrIS) has become the largest single source of sea-level rise. Soot, minerals and blooming pigmented algae developing in supraglacial e surface environments directly affect snow and ice darkening, lowering their albedo and thus increasing surface melting by up to 26% locally. Accuracy of albedo models is fundamental for the prediction of future GrIS melt dynamics. However, crucial information, such as the 3D distribution of mineral-soot-microbe particle aggregates within the ice matrix as well as average sizes, depth and interaction between microbes, minerals and ice crystals in the first meter of ice, remain unknown. To address this gap, we want to use the cryo-CT capabilities of ID19 and analyze ice cores from Greenland to elucidate the influence of biological material and minerals on the structure of glacier ice. Such information is crucial for our ability to predict future melting rates of the GrIS.
DOI: 10.15151/esrf-es-1023953622
title: High temperature sintering evolution of site-specific lunar regolith simulants

description: The autonomous construction of shelters using in-situ resources, such as via additive manufacturing (3D printing) of regolith feedstock, is a necessary prerequisite and priority to sustain longer duration human presence on the Moon from both a cost and risk perspective. Regolith processing strategies, however, are only as convincing as the simulants used to validate them. We aim to use powder diffraction data to generate the baseline fundamental description of high-fidelity lunar regolith simulants incorporating synthesised glasses and agglutinates, with a particular emphasis on phase evolution during sintering and recrystallization. Liquid presence sintering of matched site-specific compositions is investigated up to 1100°C.
DOI: 10.15151/esrf-es-1023808396
title: Understanding lattice strain distributions within anisotropic FCC and HCP polycrystals – key for materials design and modelling

description: The relationship between macroscopic and microscopic stresses is central for a quantitative understanding of the mechanical behaviour of structural materials. The goal of this proposal is the validation and improvement of micromechanical methods to estimate local stresses for anisotropic FCC and HCP polycrystalline materials. A particular focus lies on the Maximum-Entropy method (MEM) which is capable of predicting local stresses based on macroscopic mechanical properties and microstructural information. We propose to implement Diffraction Contrast Tomography (DCT) to determine the shape, arrangement, orientation and average elastic strain tensor of a representative ensemble of individual grains within a polycrystal for increasing tensile loading. Based on this unique experimental dataset, simulations and analytical methods can be combined to validate the MEM, yielding a new computationally extremely efficient approach for hierarchical materials informatics.
DOI: 10.15151/esrf-es-1023265227
title: Systematic operando XAS studies of Pd/Al2O3 and Pd/CeO2-ZrO2 three-way catalysts

description: The study aims at understanding mechanistic details of three-way catalysts (TWC) by exploring the struc-ture of Pd species in Pd/Al2O3 and Pd/CeO2-ZrO2 catalysts during systematic variation of reaction atmos-phere, from simplified to realistic gas mixtures. The operando investigations of Pd K edge will be com-plementary to those conducted in our previous HERFD-XANES experiments at ID26 on Pd L3 edge (pro-posal MA-4916), and will contribute to a holistic comprehension of TWC functionality. In short, we will focus on: (1) identification of inhibition/boosting phenomena by operando monitoring the evolution in Pd oxidation state during interaction with CO, C3H6 and NO and their combinations, and (2) revealing the impact of catalyst support and reaction mixture on noble metal sintering and redispersion.
DOI: 10.15151/esrf-es-1023265526
title: In situ and operando coherent diffraction imaging of nanostructures during chemical reactions: towards atomic resolution and time-resolved e
DOI: 10.15151/esrf-es-1023265562
title: Relaxation dynamics inside HgCdTe/CdZnTe IR photodiodes and avalanche detectors

description: Due to its bandgap tunability over the infrared spectrum, HgCdTe/CdZnTe is used to cover most IR detection applications, but performance depends on the density of dislocations so that lattice matching of epitaxial HgCdTe is targeted. Theoretically possible with a proper choice of Zn fraction, it is practically impossible to achieve over large areas. Thus, mismatch induced strain must be carefully evaluated and its consequences for dislocation generation anticipated. Here we propose to use a microLaue diffraction to access in depth strain profiling of HgCdTe/CdZnTe single layer samples with different strain ranging from compressive to tensile. The experiment will be coupled to a flexion setup for additional quantitative information upon the kinetics of plastification in this material system. Finally, a multilayer avalanche photodiode structure with complex strain distribution will be measured to validate the single layer results and emphasize their implication on real device stacks
DOI: 10.15151/esrf-es-1023265936
title: 3D cryo-correlative X-ray nanoimaging: expanding the intracellular landscape to decipher the target of a highly potent anticancer succinimid

description: Pancreatic cancer is one of the most aggressive and lethal cancers with a prognosis for most patients of six-month survival period. This has encouraged the exploration of some organometallic complexes in this area. Recent research show that often they target the mitochondrial system or inhibit kinases or redox proteins overexpressed in cancer cells. We have discovered a succinimido-ferrociphenol iron-based compound with an exceptional antitumoral effect on various type of cancers, particulalrly pancreatic ones. We could also confirm its potential in vivo in glioma or murine xenografted-melanoma when it is loaded in lipid nanocapsules. It is thus essential considering the pharmacological potential of this organometallic compound to understand the intracellular targets and pathway of this ferrociphenol in aggressive pancreatic MIA PaCa-2 cells. We expect to unravel it through 3D correlative optical fluorescence microscopy and X-ray fluorescence nanoimaging at ID16A.
DOI: 10.15151/esrf-es-1022932228
title: Following the ferroelectric transition in strained SrTiO3 thin films

description: Strained thin films of SrTiO3 perovskite possess a paraelectric to ferroelectric (FE) phase transition which is suppressed in bulk SrTiO3 due to quantum fluctuations. Although the stabilization of ferroelectric SrTiO3 has a significant technological relevance, it is still poorly explored. With this proposal we aim to study two aspects of the FE transition in SrTiO3: the formation and evolution of ferroelectric domains (if any), and the understanding of the competition between the FE transition and a ferroelastic antiferrodistortive (AFD) transition which occurs independently in SrTiO3. To do that, we propose to perform a cryogenic diffraction experiment at BM02 for SrTiO3 thin films grown under a range of biaxial strain, spanning from compressive (grown on NdGaO3 substrates) to tensile (grown on DyScO3 substrates), which will help us unravel the associated structural modifications and domains formation in SrTiO3 thin films.
DOI: 10.15151/esrf-es-1022933052
title: Ultrasonic interferometry study of the effect of Al, Ti and Fe on the density, elasticity and the post-stishovite transition of eclogitic H2

description: Al-bearing stishovite and, later, post-stishovite becomes one of the chief hydrogen-bearing phases in subducted oceanic crust (eclogite) at lower mantle conditions. This study aims to establish the effect of the incorporation of defects typical of eclogitic systems (Al, Ti, Fe) on the high-P-T phase diagram, density, structure and elasticity of hydrated stishovite. In particular, we intend to determine, for the first time, the compressional (VP) and shear wave velocities (VS) that precisely locate the stishovite to post-stishovite phase transition in P and T space using model eclogitic Al-, Ti-, Fe- and H2O-bearing SiO2 compositions. This will be completed by application of state-of-the-art in situ x-ray diffraction combined with simultaneous ultrasonic interferometry and imaging at ID06-LVP. It will provide information essential to the interpretation of the seismic observables and contribute to more complete modelling of eclogitic bodies inside the deep Earth.
DOI: 10.15151/esrf-es-1022933209
title: Studying the laser amorphization of tellurium

description: Tellurium shows many interesting properties, but our knowledge about the amorphous solid state of Te is limited, mostly due to its spontaneous crystallization at room temperature. It has recently been demonstrated that amorphization can be induced in Te by ultrafast optical lasers, but no structural information of this amorphized phase has been reported. Thus, we propose to study laser-amorphized Te using optical pump, X-ray probe at ID09. We aim at measuring the WAXS pattern of the laser-amorphized Te and studying its temperature dependence. Our results will reveal details on the structure of amorphous Te, possibly over a wide temperature range, which will provide crucial information to understand the thermodynamic and structural behaviors of Te.
DOI: 10.15151/esrf-es-1022934512
title: in situ photon-in-photon-out spectroscopic studies with high temporal, spatial and energy resolution during emergence of transition metal su

description: Today’s emerging questions in colloidal science go far beyond the precise control of size. The synthetic and theoretical efforts focus on a wide range of nanomaterials with unique electronic properties as they carry on a potential to have impact on highly relevant societal themes ranging from electronic devices, energy conversion to energy storage. The particularly important recent examples include the transition metalchalcogenides (TMS), and nitrides (TMN). In this context studying the electronic structure of the central metal atom and differentiating between various metal ligands during synthesis has become of paramount importance for the chemistry of materials. The new high-energy resolution emission spectrometers (microXES and tender) at ESRF enable in situ XES experiments with high energy, time and spatial resolution. However, what is missing is a dedicated sample environment for on-line monitoring of the syntheses of nanostructure in solution at the relevant conditions.
DOI: 10.15151/esrf-es-1022934818
title: Temperature dependency of the electrooxidation of Pt

description: The surface oxidation of platinum is an important process in the degradation of platinum electrocatalysts in polymer-exchange membrane fuel cells (PEMFCs). Upon growth and reduction of an ultrathin Pt oxide layer on the Pt catalyst surface, the surface morphology changes irreversibly and Pt dissolution occurs. In the past we performed comprehensive operando surface diffraction studies of the oxide formation and reduction on Pt(111) and Pt(100) and were able to provide an atomistic view of the oxide growth process. Up to now these fundamental studies have only been performed at room temperature. However, the operating temperature of PEMFCs is around 70°C and higher. In this experiment, we want to investigate the influence of the temperature on the oxide structure and oxide growth kinetics by operando high-energy X-ray diffraction (HESXRD). Thus, we want to provide further insight into the Pt surface processes under PEMFC-relevant conditions.
DOI: 10.15151/esrf-es-1023265978
title: Real-time dissolution of calcite crystals

description: We propose a study on the dissolution of nano-sized calcium carbonate (calcite) crystals in aqueous solution to elucidate the role of the 3D interface (i.e., flat facets versus edges and corners) on its chemical reactivity. Thus, we will perform an in-situ and real-time investigation based on speckle Bragg coherent diffraction imaging (spBCDI), a novel approach that we are developing. Sp-BCDI is based on modulating the coherent beam wavefront with a phase plate to produce a strongly non-uniform, “speckled” illumination, that efficiently samples the 3D diffracted intensity around a Bragg peak. This reduces the data acquisition time (down to a few seconds) and enables the imaging of dynamically evolving crystals. We expect to observe the crystal morphology at various stages of dissolution. Exploiting the sensitivity of spBCDI to crystalline distortions we will correlate strain fields and defects to the morphological evolution of the corners and edges during the dissolution.
DOI: 10.15151/esrf-es-1024537748
title: Impact of activation conditions on the Cu-speciation in Cu-zeolites and its role in the direct methane to methanol conversion.

description: Cu-exchanged zeolites have proven to be good candidates for direct conversion of methane to methanol (DMTM), with Cu-mordenite (Cu-MOR) zeolite being exceptionally well suited for this task. Recent studies suggest the oxygen in the synthesized methanol to originate from the water rather than the O2 of the initial activation step. Furthermore, preliminary results from our group focusing on the activation of C-H bonds in lower alkanes (≥ C2) over Cu-MOR, find no apparent differences with respect to the activation atmosphere (O2 or He). Therefore, with in situ XAS experiments, we want to monitor the Cu-species and track small variations in the local environment of Cu formed during the activation in different atmospheres (O2, He, H2O). This study promises to shed more insight on and facilitate a better understanding of the nuclearity of the active sites in relation to the methanol productivity, a crucial step for the further improvement of the DMTM reaction.
DOI: 10.5517/ccdc.csd.cc2cmksc
title: CCDC 2193553: Experimental Crystal Structure Determination

description: Related Article: Martin Keilwerth, Weiqing Mao, Sergio A. V. Jannuzzi, Liam Grunwald, Frank W. Heinemann, Andreas Scheurer, Jörg Sutter, Serena DeBeer, Dominik Munz, Karsten Meyer|2022|J.Am.Chem.Soc.|145|873|doi:10.1021/jacs.2c09072
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.