cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15151/esrf-es-1179519540
title: Evaluating microstructural damages in unstained ovarian, endometrial, and liver tissues with speckle-based phase-contrast and dark-field CT

description: When it comes to human tissues, the sub-µm length scale plays a fundamental role in understanding tissue changes, whether it is caused by tumours or other organ-specific pathologies. This proposal aims at performing X-ray speckle-based tomography on samples like ovarian, endometrial, and liver tissues for a deeper understanding of the local changes in the microstructures resulting from a specific pathology (endometriosis, steatosis), a neoplastic transformation, or a cryopreservation procedure (vitrification). To that end, X-ray speckle-based imaging (SBI) has recently shown high potential, thanks to its high sensitivity to small density differences in unstained soft tissues. Unlike other techniques, SBI also provides additional information about small-angle scattering, known as dark-field. With the dark-field signal, it is possible both to improve the visualisation of sub-resolution microstructure alterations and to quantitatively detect the orientation of anisotropic structures.
DOI: 10.15151/esrf-es-1178034381
title: Operando XAS study of Cu-In nanoparticles as catalysts for electrochemical CO2 reduction

description: Monitoring changes in catalyst composition and structure during operation is of the utmost importance to derive unambiguous structure/function relationships, and to guide the design of better catalysts. Our aim is to follow and elucidate changes of oxidation states, structure and coordination environments in Cu-In electrocatalysts during the CO2 reduction reaction by operando XAS. Cu-In materials have been recently shown to exhibit enhanced catalytic performance. We have recently established a synthetic framework which allows the tuning of the morphology of Cu-In nanoparticles, serving as a perfect tool to elucidate structure/property relationships reliably. Lab-based electrochemical tests have established that the product distribution varies greatly as a function of these morphologies and differs from monometallic Cu and In catalysts of the same size, and synchrotron-based XAS studies are needed to further rationalise the sources of the performance variation.
DOI: 10.15151/esrf-es-1178031706
title: Investigation of local structure around Fe and Mn in barium titanate single crystals by X-ray fluorescence holography

description: Fe (Mn)-doped BaTiO3 single crystals show an efficient photovoltaic (PV) effect assisted by “successive-redox” under visible light irradiation. The doped Fe (Mn) ion is supposed to be coupled with a neighbor O vacancy. To confirm such a Fe (Mn)-VO complex, we will measure Fe (Mn) X-ray fluorescence holograms and obtain a detailed picture of the local structures around Fe (Mn) by the reconstruction of 3D atomic images. The setup for this experiment is well established, and we have enough experiences of the experiment at D2AM in ESRF.
DOI: 10.15151/esrf-es-1178035195
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-1179515369
title: Following the LPMO Active Site Throughout Productive-Pathway Turnover: Characterization of Chitin-Bound Intermediates

description: We have prepared samples of the C–H activating Cu metalloenzyme Cbp21, an AA10 LPMO which participates in the depolymerization of chitin. The samples feature protein which is either bound or unbound to chitin in the Cu(II) and Cu(I) oxidation states. Furthermore, we will prepare turnover intermediates under monooxygenase conditions, and isolate these sample via freeze quench methods. The successful collection of Cu K-edge XAS/EXAFS data will provide insight into the perturbation of the Cu site upon substrate binding, as well as mechanistic insight into the LPMO during mono-oxygenase turnover. We intend to utilize a fluorescence detected-XAS configuration with multi-element, high-sensitivity detector and cryostat available at BM23.
DOI: 10.15151/esrf-es-1229341865
title: In-house Brainballs and EMBL

description: XNH & XRF of human iPSC-derived brain organoids and toxoplasma gondii mutants
DOI: 10.15151/esrf-es-1176719512
title: Direct observation of covalency in transition metal-ligand bonding by XMCD

description: The understanding of covalency in the chemical bonding between transition metal ions and anions or molecules (ligands) is critical to a vast number of disciplines. We have recently demonstrated that direct experimental evidence of magnetic moment delocalization, i.e. covalency, onto chloride ions in paramagnetic molecules can be obtained through the observation of XMCD at the chlorine K edges. In this proposal, we will (1) expand this methodology to determine the covalency in the paramagnetic [ReBr6]2– as a function of secondary coordination sphere of the molecular entities, and (2) determine the relative covalency of Cl and P in the mixed ligand trans-[ReCl4(PPh3)2]. Experimentally, this information is accessible from the combined analysis of the XANES and XMCD at the Re L2,3, Br K, Cl K, P K edges – all of which are reachable at ID12. In a nutshell, both subprojects aim at establishing XMCD as a means for assessing covalency parameters in transition metal complexes and materials.
DOI: 10.15151/esrf-es-1176719975
title: Understanding failure mechanisms in solid-state batteries at the cathode/electrolyte interface using XRD-CT and XCT

description: All solid-state batteries (ASSBs) with Li-metal anodes are a promising solution to enable safe, high-capacity Li-ion batteries. ASSBs have challenges that need to be resolved to enable their use, including cracking of the cathode and loss of contact between the cathode / solid-state electrolyte (SSE) due to volumetric expansion/contraction during lithiation. X-ray diffraction computed tomography (XRD-CT) combined with x-ray absorption/phase CT (XCT) can be used to inform a 3D understanding of the cathode/SSE interface changes with cycling and the heterogeneity of these mechanisms. We propose to use these techniques on two SSEs: on LLZO, a popular high conductivity SSE, and on a new class of SSEs we have developed based on substituted forms of the popular Li6PS5Cl SSE. This study will provide important insight into the failure mechanisms of ASSBs and help guide future development of SSEs.
DOI: 10.15151/esrf-es-1176720892
title: Disentangling the anionic and cationic redox in Li-rich layered oxide by XRS and XES

description: The aim of this proposal is to study the electronic state of the three redox centres (Mn, Ni, and O) involved in the electrochemical mechanism of Li1.2Mn0.6Ni0.2O2 (LLMNO), a Li-rich layered oxide high-capacity positive electrode material for Li-ion batteries. Mn and O will be probed by ex situ X-ray Raman Scattering (XRS) at the O K-edge and the Mn L2,3-edges, whereas the state of Ni will be studied by Kbeta X-ray emission spectroscopy (XES). By combining all the results, we aim to directly follow the charge contribution of the different cationic and anionic redox centres (Mn, Ni, and O) at different stages of the electrochemical cycling. By coupling these results to ab initio calculations, we will be able to monitor the reorganization of TMs unoccupied electronic states close to the Fermi level, providing a clear description of the electronic structure of the TM-O bonding during battery cycling.
DOI: 10.15151/esrf-es-1176723718
title: Calibration of the diamond anvil Raman pressure gauge to above 500 GPa in a toroidal-DAC.

description: The diamond anvil Raman phonon frequency shift at the interface with the sample is now currently used as a pressure measurement for laboratory experiments above 100 GPa up to 500 GPa at least. However, the calibration of this spectroscopic pressure measurement is questioned. The aim of this proposal is twofold: 1) Calibrate the Raman diamond pressure gauge up to above 500 GPa by using the XRD and the EoS of two pressure standards, gold and Rhenium. Data have been collected up to 420 GPa so far. 2) Validate the pressure scale using the volume of diamond under hydrostatic pressure up to above 500 GPa. Data have been collected up to 200 GPa so far. The Raman shift of diamond under hydrostatic pressure will be also measured, so to provide the diamond Gruneisen parameter . Toroidal-DACs will be used to reach the 500 GPa range.
DOI: 10.15151/esrf-es-1176725716
title: Charge modulation and electron-phonon coupling strength at the Cu L3 resonance in the HTS oxychloride Ca2-xNaxCuO2Cl2

description: Combining high resolution RIXS and IXS we have recently unveiled bulk charge modulation in the HTS cuprates oxychloride, close to the 1/8 doping, where they are most intense, and their interaction with the Cu-O Bond stretching phonon via an intrinsic excitation of the charge modulations, which induce a shift of the phonon softening minimum away from the position of charge modulation propagation vector. To understand the nature of the charge modulation, and their interaction with the phonons, we need to explore how doping modify both the propagation vector and the phonon softening minima. Moreover, we observed that the phonon softening survive in temperature the charge modulation, suggesting its fluctuations are very robust, but we lack a detailed study of the temperature dependence for the phonon softening. We propose to answer these question, and reveal the nature of the charge modulation in cuprate oxychlorides, and their interaction with the Cu-O Bond stretching mode.
DOI: 10.15151/esrf-es-1209009666
title: Commissioning of the laser-heating system at ID24-DCM (EH2)

description: We are planning to commission the laser-heating system at ID24-DCM with the X-ray beam
DOI: 10.15151/esrf-es-1214166944
title: Understanding the origin of CO oxidation activity at single Ru(II) site: a combined Ru L3 and Cl K edge RIXS study

description: Ru(II) compounds are widely used in catalysis. Here we have designed an air-stable surface -[bipy-Ru(II)(CO)2Cl2] site that is obtained by reduction of -[bipy-Ru(III)Cl4]- with simultaneous ligand exchange from Cl- to CO. The -[bipy-Ru(II)(CO)2Cl2] site enables oxidation of CO while the Ru(III) site is completely inert. This raises interesting questions on 1) why Ru(III) is not active; 2) the role of Cl and CO ligand in catalysis; 3) how O-O bond is split. Luckily, Ru L3 edge and Cl K edge are only 15 eV away from each other, motivating us for an in situ Resonant inelastic X-ray spectroscopy (RIXS) study of the molecular orbital configuration that allows characterization of the bonding of the ligands to Ru(II)/(III). This work contributes to the study of electronic structures of single-site catalysts at molecular level. With one excitation, both Ru and Cl emission can be observed. This principle can be utilized to study metals at interface for catalysis and energy systems.
DOI: 10.5281/zenodo.8026027
title: Molecular in situ monitoring of the pH-triggered response in adaptive polymers by two-dimensional Raman micro-correlation-spectroscopy - Raw Data

description: Raw data for publication Molecular in situ monitoring of the pH-triggered response in adaptive polymers by two-dimensional Raman micro-correlation-spectroscopy
description: Funding Information: Funder Name :Deutsche Forschungsgemeinschaft Funder ID :10.13039/501100001659 Award/grant Number: FOR5301 (P3 and P6) SFB/TRR 234 project C2
DOI: 10.5281/zenodo.8026190
title: Molecular in situ monitoring of the pH-triggered response in adaptive polymers by two-dimensional Raman micro-correlation-spectroscopy - Raw Data

description: Raw data for publication Molecular in situ monitoring of the pH-triggered response in adaptive polymers by two-dimensional Raman micro-correlation-spectroscopy
description: Funding Information: Funder Name :Deutsche Forschungsgemeinschaft Funder ID :10.13039/501100001659 Award/grant Number: FOR5301 (P3 and P6) SFB/TRR 234 project C2
DOI: 10.5281/zenodo.8026026
title: Molecular in situ monitoring of the pH-triggered response in adaptive polymers by two-dimensional Raman micro-correlation-spectroscopy - Raw Data

description: Raw data for publication Molecular in situ monitoring of the pH-triggered response in adaptive polymers by two-dimensional Raman micro-correlation-spectroscopy
description: Funding Information: Funder Name :Deutsche Forschungsgemeinschaft Funder ID :10.13039/501100001659 Award/grant Number: FOR5301 (P3 and P6) SFB/TRR 234 project C2
DOI: 10.34740/kaggle/dsv/5906084
title: LG 18650HG2 Li-ion Battery Data
DOI: 10.18167/dvn1/irsgqy
title: Weed flora of main cropping systems of French Guiana

description: From various previous studies we have got an overall view of the weed flora of the main cropping systems in French Guiana (food crops, vegetables, orchards, pasture, rice), with specificities and similarities.
DOI: 10.5517/ccdc.csd.cc2cj413
title: CCDC 2190244: Experimental Crystal Structure Determination

description: Related Article: Ji-Jun Chen, Jia-Heng Fang, Xuan-Yi Du, Jia-Yong Zhang, Jun-Qian Bian, Fu-Li Wang, Cheng Luan, Wei-Long Liu, Ji-Ren Liu, Xiao-Yang Dong, Zhong-Liang Li, Qiang-Shuai Gu, Zhe Dong, Xin-Yuan Liu|2023|Nature (London)|618|294|doi:10.1038/s41586-023-05950-8
description: Related Article: Ji-Jun Chen, Jia-Heng Fang, Xuan-Yi Du, Jia-Yong Zhang, Jun-Qian Bian, Fu-Li Wang, Cheng Luan, Wei-Long Liu, Ji-Ren Liu, Xiao-Yang Dong, Zhong-Liang Li, Qiang-Shuai Gu, Zhe Dong, Xin-Yuan Liu|2023|CSD Communication|||
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.
DOI: 10.5517/ccdc.csd.cc2cj424
title: CCDC 2190245: Experimental Crystal Structure Determination

description: Related Article: Ji-Jun Chen, Jia-Heng Fang, Xuan-Yi Du, Jia-Yong Zhang, Jun-Qian Bian, Fu-Li Wang, Cheng Luan, Wei-Long Liu, Ji-Ren Liu, Xiao-Yang Dong, Zhong-Liang Li, Qiang-Shuai Gu, Zhe Dong, Xin-Yuan Liu|2023|Nature (London)|618|294|doi:10.1038/s41586-023-05950-8
description: Related Article: Ji-Jun Chen, Jia-Heng Fang, Xuan-Yi Du, Jia-Yong Zhang, Jun-Qian Bian, Fu-Li Wang, Cheng Luan, Wei-Long Liu, Ji-Ren Liu, Xiao-Yang Dong, Zhong-Liang Li, Qiang-Shuai Gu, Zhe Dong, Xin-Yuan Liu|2023|CSD Communication|||
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.
DOI: 10.5517/ccdc.csd.cc2czsfl
title: CCDC 2204330: Experimental Crystal Structure Determination

description: Related Article: Ji-Jun Chen, Jia-Heng Fang, Xuan-Yi Du, Jia-Yong Zhang, Jun-Qian Bian, Fu-Li Wang, Cheng Luan, Wei-Long Liu, Ji-Ren Liu, Xiao-Yang Dong, Zhong-Liang Li, Qiang-Shuai Gu, Zhe Dong, Xin-Yuan Liu|2023|Nature (London)|618|294|doi:10.1038/s41586-023-05950-8
description: Related Article: Ji-Jun Chen, Jia-Heng Fang, Xuan-Yi Du, Jia-Yong Zhang, Jun-Qian Bian, Fu-Li Wang, Cheng Luan, Wei-Long Liu, Ji-Ren Liu, Xiao-Yang Dong, Zhong-Liang Li, Qiang-Shuai Gu, Zhe Dong, Xin-Yuan Liu|2023|CSD Communication|||
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.
DOI: 10.5517/ccdc.csd.cc2czsgm
title: CCDC 2204331: Experimental Crystal Structure Determination

description: Related Article: Ji-Jun Chen, Jia-Heng Fang, Xuan-Yi Du, Jia-Yong Zhang, Jun-Qian Bian, Fu-Li Wang, Cheng Luan, Wei-Long Liu, Ji-Ren Liu, Xiao-Yang Dong, Zhong-Liang Li, Qiang-Shuai Gu, Zhe Dong, Xin-Yuan Liu|2023|Nature (London)|618|294|doi:10.1038/s41586-023-05950-8
description: Related Article: Ji-Jun Chen, Jia-Heng Fang, Xuan-Yi Du, Jia-Yong Zhang, Jun-Qian Bian, Fu-Li Wang, Cheng Luan, Wei-Long Liu, Ji-Ren Liu, Xiao-Yang Dong, Zhong-Liang Li, Qiang-Shuai Gu, Zhe Dong, Xin-Yuan Liu|2023|CSD Communication|||
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.
DOI: 10.5517/ccdc.csd.cc2dl1gj
title: CCDC 2221877: Experimental Crystal Structure Determination

description: Related Article: Hayato Anetai, Yoshitaka Matsushita, Takahito Ohmura, Masayuki Takeuchi|2023|Cryst.Growth Des.|23|4025|doi:10.1021/acs.cgd.2c01394
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.
DOI: 10.5517/ccdc.csd.cc2dl1jl
title: CCDC 2221879: Experimental Crystal Structure Determination

description: Related Article: Hayato Anetai, Yoshitaka Matsushita, Takahito Ohmura, Masayuki Takeuchi|2023|Cryst.Growth Des.|23|4025|doi:10.1021/acs.cgd.2c01394
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.
DOI: 10.5517/ccdc.csd.cc2dl1ln
title: CCDC 2221881: Experimental Crystal Structure Determination

description: Related Article: Hayato Anetai, Yoshitaka Matsushita, Takahito Ohmura, Masayuki Takeuchi|2023|Cryst.Growth Des.|23|4025|doi:10.1021/acs.cgd.2c01394
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.
DOI: 10.5517/ccdc.csd.cc2f463x
title: CCDC 2238358: Experimental Crystal Structure Determination

description: Related Article: Ji-Jun Chen, Jia-Heng Fang, Xuan-Yi Du, Jia-Yong Zhang, Jun-Qian Bian, Fu-Li Wang, Cheng Luan, Wei-Long Liu, Ji-Ren Liu, Xiao-Yang Dong, Zhong-Liang Li, Qiang-Shuai Gu, Zhe Dong, Xin-Yuan Liu|2023|Nature (London)|618|294|doi:10.1038/s41586-023-05950-8
description: Related Article: Ji-Jun Chen, Jia-Heng Fang, Xuan-Yi Du, Jia-Yong Zhang, Jun-Qian Bian, Fu-Li Wang, Cheng Luan, Wei-Long Liu, Ji-Ren Liu, Xiao-Yang Dong, Zhong-Liang Li, Qiang-Shuai Gu, Zhe Dong, Xin-Yuan Liu|2023|CSD Communication|||
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.
DOI: 10.5517/ccdc.csd.cc2fgj9r
title: CCDC 2248284: Experimental Crystal Structure Determination

description: Related Article: Lei Zhang, Sihan Lin, Yupeng Liu, Xiayun Zeng, Jianjun You, Taotao Xiao, Yongjie Feng, Ziyu He, Song Chen, Nengbin Hua, Xiaoyun Ye, Zhang-Wen Wei, Cheng-Xia Chen|2023|Inorg.Chem.|62|8058|doi:10.1021/acs.inorgchem.3c01055
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.
DOI: 10.6084/m9.figshare.23500413
title: Crop Wild Relatives - Inventories in Oulanka and Nuuksio National Parks, Finland 2022

description: Introduction: The CWR inventory in Nuuksio and Oulanka National Parks in Finland was carried out as a part of the Nordic project ‘Conservation and sustainable use of genetic resources in the Nordic countries’. During the project, CWR inventories were conducted in each Nordic country’s pilot areas. <br> Aim: The aim of the inventories was to investigate distribution and status of CWR populations in target protected areas, which could in the future form a CWR conservation network. The goal was to learn from these experiences for the implementation of such tasks in the future and at the same time improve the quality of CWR conservation. The main aim was to promote CWR conservation, test inventory and <em>in situ</em> site selection methods and to eventually identify populations which would be suitable for long-term conservation. <br> Method: The presence and status of CWR populations in Nuuksio and Oulanka were determined based on FAO CWR descriptors (Alercia et al. 2022). The inventory was based on a revised Nordic CWR priority list (Fitzgerald et al. 2021). Nuuksio and Oulanka areas were selected as target areas based on an earlier conservation gap analysis, which identified the most CWR species rich complementary conservation areas within Finland (Fitzgerald et al. 2020). The inventory was carried out on 100x100 m Finnish uniform grid system (YKJ-grid) squares. <br> Results: Altogether 19 sites and 116 populations were inventoried and data on taxon names, population size, count of individuals, potential threat and management needs were recorded. The report summarises the results and the full taxon observation and population data results can be accessed through Finnish Biodiversity Information Facility (FinBIF, 2023). <br> <br>
DOI: 10.5281/zenodo.7788486
title: Enantiopure J-Aggregate of Quaterrylene Bisimides for Strong Chiroptical NIR-Response

description: Data to report https://doi.org/10.1021/jacs.3c03367:<br> Chiral polycyclic aromatic hydrocarbons can be tailored for next-generation photonic materials by carefully designing their molecular as well as supramolecular architectures. Hence, excitonic coupling can boost the chiroptical response in extended aggregates but is still challenging to achieve by pure self-assembly. Whereas most reports on these potential materials cover the UV and visible spectral range, systems in the near infrared are underdeveloped. We report a new quaterrylene bisimide derivative with a conformationally stable twisted π-backbone enabled by the sterical congestion of a fourfold <em>bay</em>-arylation. Rendering the π-subplanes accessible by small imide substituents allows for a slip-stacked chiral arrangement by kinetic self-assembly in low polarity solvents. The well dispersed solid-state aggregate reveals a sharp optical signature of strong J-type excitonic coupling in both, absorption (897 nm) as well as emission (912 nm) far in the NIR region and reaches absorption dissymmetry factors up to<sup> </sup>1.1×10<sup>−2</sup>. The structural elucidation was achieved by AFM and single-crystal X-ray analysis which we combined to derive a structural model of a fourfold stranded enantiopure superhelix. We could deduce the role of phenyl substituents not only granting stable axial chirality but also guiding the chromophore into a chiral supramolecular arrangement needed for strong excitonic chirality.
description: Original spectroscopic and structural data to report: https://doi.org/10.1021/jacs.3c03367