dataesr/scientific-paragraphs-categorization huggingface dataset:
Code availability The force based QM/MM calculator is available as a part the ase. calculators. qmmm module of the Simulation Environment (ASE) package  [12]  as well as the used implementation of preconditioned minimisation algorithms are part of ase. optimize. precon module. The tools used to create and analyse atomistic dislocation configurations are available from the matscipy. dislocation module  [83]. A GitHub repository providing ASE compatible routines to perform the retraining and reproduce all presented results is available at: https://github. com/marseille-matmol/LML-retrain.
Experimental Section Materials and Methods: The compounds [ 162 Dy(tta) 3 (L)] • C 6 H 14 ( 162 Dy) and its diluted analogue [ 162 Dy 0. 05 Y 0. 95 (tta) 3 (L)]•C 6 H 14 ( 162 Dy@Y) (tta À = 2-thenoyltrifluoroacetylacetonate anion and L = 4,5bis(propylthio)-tetrathiafulvalene-2-(2-pyridyl)benzimidazole-methyl-2-pyridine) were synthesized following previously reported method. [48] All solvents were dried using standard procedures. The isotopically enriched 162 Dy 2 O 3 oxides are commercially available from Eurisotop and Innovachem companies. All other reagents were purchased from Merck Co. Ltd and were used without further purification. Single-crystal X-ray diffraction: High-pressure experiments on 162 Dy were performed using a modified Merrill-Bassett diamond anvil cell (DAC). A single-crystal was loaded into a stainless-steel gasket with ruby in the DAC to measure the pressure The pressure was measured before and after data collection and an average used.
Fluorinert FC-70 was used as a pressure transmitting medium. These data were collected at room temperature on a Bruker D8 Vantage at Newcastle University equipped with a Incoatec Ag IμsK α (λ = 0. 56086 Å) source and Photon II detector. Data were collected, using 10 phi scans to maximize accessible coverage. Sample reflections were identified using the reciprocal lattice viewer within the Apex II program  [64]  for initial unit cell refinement. Data integration and global cell refinement were performed with the program SAINT  [65]  and data were corrected for absorption with the program SADABS. [66] The minimum transmission factor for the high-pressure structures is due to partial shadowing from the DAC gasket. Structural solutions and least-squares refinements were carried out using the Olex2 interface to the SHELX  [67, 68]  suite of programs.
Suitable structures were obtained for six pressures: 0. 22 GPa, 0. 46 GPa, 1. 17 GPa, 1. 63 GPa, 2. 10 GPa and 2. 43 GPa. Complete crystal structure results as CIF files including bond lengths, angles, and atomic coordinates are deposited as Supporting Information. Deposition Number(s) 2154808 ( 162 Dy at P=0. 22 GPa), 2154806 (0. 46 GPa), 2154807 (1. 17 GPa), 2154805 (1. 63 GPa), 2154804 (2. 10 GPa), 2154809 (2. 43 GPa) contain(s) the supplementary crystallographic data for this paper. These data are provided free of charge by the joint Cambridge Crystallographic Data Centre and Fachinformationszentrum Karlsruhe Access Structures service. Magnetic measurements: Magnetic measurements under pressure were performed using Quantum Design MPMS3 SQUID magnetometer equipped with a 7 T magnet. Polycrystalline samples of 11.
5 mg for 162 Dy and 11. 4 mg for 162 Dy@Y were loaded into the CuBe piston-cylinder type high pressure capsule cell (HMD, Japan) and Daphne 7373 oil was used as a pressure-transmitting medium. The actual pressure in the pressure cell was determined with approximately 0. 02 GPa accuracy from the linear pressure dependence of the superconducting transition of high-purity lead (dT c / dp = 0. 379 K/GPa). The residual field of the superconducting magnet was cancelled before each measurement using the magnet reset option. The magnetic data for both compounds were corrected for the diamagnetic contribution as calculated with Pascal's constants. The in-phase and out-of-phase AC signal collected in the 1-500 Hz range at 25 K was subtracted from the corresponding data recorded between 2 and 14 K leading to the clean χ' and χ'' signals of the sample.
Wavefunction-based calculations were carried out on the optimized molecular structures at every selected pressure by using the SA-CASSCF/RASSI-SO approach as implemented in the MOLCAS quantum chemistry package (versions 8. 0). [76] In this approach the relativistic effects are treated in two steps on the basis of the Douglas-Kroll Hamiltonian. First the scalar terms were included in the basis-set generation and were used to determine the spin-free wavefunctions and energies in the complete active space self-consistent field (CASSCF) method. [77] Next spin-orbit coupling was added within the restricted-active-space state-interaction (RASSI-SO) method which uses the spin-free wavefunctions as basis states. [78, 79] The resulting wavefunctions and energies are used to compute the magnetic properties and g-tensors of the lowest states from the energy spectrum by using the pseudospin S = 1/2 formalism in the SINGLE_ANISO routine.
Computational Details The geometry optimization of the UO 2 Cl 2 (phen) 2 complex was carried out with the Gaussian 16 software,  30  in the gas phase with density functional theory (DFT) and the B3LYP functional  [31] [32] [33] [34]  with D3 dispersion correction with Becke damping to account for non-covalent interactions,  35, 36  which turned out to be important to obtain interatomic uranyl-ligand bond distances matching the experimental data within about 0. 03 Å. In addition to that, we have performed optimizations on its subunits UO 2 Cl 2 , UO 2 Cl 2 (phen) axial , UO 2 Cl 2 (phen) equatorial. For all complexes, two configurations for the O-U-O bond angle were investigated: one in which it was allowed to relax and another where it was constrained to be equal to 180 degrees. The U atom is described using a small core relativistic pseudopotential (60 core electrons) 37 with the corresponding segmented basis set including a 3g polarization functions; 38,39 all other atoms were described with def2-TZVP basis sets.
X-ray Crystallography Single crystal X-ray diffraction data were collected using a Bruker APEX II diffractometer and detector with a Quazar Microfocus source, Mo Kα radiation. Single crystals were affixed to a fine glass capillary using a quick drying epoxy. Data were collected at 100 K using an oxford Cryosystems Cryostream 700 device. Data were corrected for absorption using SADABS, 58 structures were solved using SHELXS and refined with SHELXL. 59  The crystallographic data including the structure factors have been deposited with the Cambridge Crystallographic Data Centre under accession code 2245382.
Spectroscopy FT-IR spectra were collected on pressed pellets containing 1-5 wt% of the sample diluted into dry KBr powder using a Nicolet 870 FT-IR spectrometer. Data were collected as an average of 16 scans over 4000 -400 cm -1 and a resolution of 2 cm -1. Raman data were collected from randomly oriented single crystals using circularly polarized 785 nm laser light on a Renishaw inVia Raman microscope system. The FT-IR and Raman spectra of the complexes are presented in the SI, Figure  S1 , Figure  S2. Photoluminescence of the uranyl salts Cs 2 UO 2 Cl 4 and UO 2 Cl 2 (phen) 2 was collected using the 442 nm (22 624 cm -1 ) excitation line of a He-Cd laser on the Renishaw inVia Raman microscope. Emission was collected on randomly oriented single crystals using circularly polarized radiation with a defocused and attenuated laser beam to prevent sample burning and detector saturation.
Acknowledgements ASPG and VV acknowledge support from  PIA   ANR  project  CaPPA  ( ANR-11-LABX-0005-01 ), the  Franco-German  project  CompRIXS  ( Agence nationale de la  recherche  ANR-19-CE29-0019 ,  Deutsche Forschungsgemeinschaft   JA 2329/6-1 ),  I-SITE ULNE  projects  OVER-SEE  and  MESONM International Associated Laboratory (LAI )  ( ANR-16-IDEX-0004 ), the  French Ministry of Higher Education and Research, region Hauts de France council  and  European Regional Development Fund (ERDF)  project  CPER CLIMIBIO , and the  French national supercomputing facilities  (grants  DARI A0130801859 ,  A0110801859 ). HO, ASPG and VV also acknowledge funding by the  ANR  project  ANR-21-CE29-0027. Experimental work was conducted at  ANL , operated by  UChicago Argonne LLC  for the  United States Department of Energy (U.
A drop of tested liquid (~3 µL) was automatically placed on the PLA film or coating surface. Both the contact angle and drop volume were measured for three minutes using a camera and the Kruss-Advance operating software (version 2) to estimate the contact angle between the baseline of the drop and the tangent at the drop boundary, as well as the drop spreading rate (kinetics of wetting). Data experimentally acquired were θ, the contact angle, AS, the droplet surface area and V, the droplet volume, as a function of time t. Experiments were performed in a conditioned room at a temperature of 25 ± 2 • C and a relative humidity of 50 ± 1%, and at least 3 replicates were made. In addition, all films were preconditioned in a chamber at the same environmental conditions to avoid interferences due to concurrent moisture exchange at the surface around the droplet.
Fourier Transform Infra-Red Characterization Fourier-transform infrared spectroscopy (FTIR) was used to study the molecular interactions between polymers and reactive compounds, and well as changes in the molecular structure of the coating. FTIR spectrophotometer (Spectrum 65; Perkin-Elmer, Haguenau, France), equipped with an ATR attachment with a ZnSe crystal, was used. Measurements were done in the range from 4000 to 600 cm -1 , at room temperature (25 ± 2 • C), using a resolution of 2 cm -1 , and 64 scans. The Spectrum Suite software was used to evaluate the measured spectra, and the results were represented as transmittance. Duplicate measurements were done for every sample. Only shifts of peaks for a particular chemical group interacting within the coating were considered, as ATR mode does not allow accurate quantification of peak intensity.
Statistical Analyses Statistical analyses of the data were performed with SPSS 13. 0 software (SPSS Inc. , Chicago, IL, USA). Using the software, a one-way analysis of variance (ANOVA) was done in order to determine the significant difference through multiple comparisons of means. A Tukey test was applied at a significance level of 95% (p < 0. 05) for the antioxidant activity test, water, and oxygen permeabilities, and for all surface property parameters, which were carried out in triplicate. The mean values given in tables or graphs with the same letter are not significantly different from each other (p > 0. 05 ANOVA followed by the Tukey test).
Geochemical modeling Calculations were made using the geochemical speciation code PHREEQC (version 2)  55  and the database "Minteq. v4. dat". PHREEQC is a computer code designed to perform speciation and saturation-index calculations in water. The Davies equation was used for activity coefficient calculation, being valid up to an ionic strength of 0. 1 M. Previous work demonstrated that nonstoichiometric magnetite can be considered as a binary solidsolution between maghemite and magnetite. To use the Guggenheim equation, the Fe 9 O 12 -Fe 8 O 12 system is considered. The Gibbs free energies of formation of the solid-solution (DG ss,nano ) of magnetite (mt)-maghemite (mm) nanoparticles is expressed as: DG ss,nano = XDG mt,nano + (1 -X)DG mm,nano + DG mix ( 5 ) where X, with 0 # X # 1, denes the fraction of magnetite in the mixture.
Acknowledgements This work was supported by  Campus France ,  Khon Kaen University (Thailand) , the  C-FACTOR  project funded by  ANR  (project number  ANR-18-CE01-0008 ), the  SURFNANO  project funded by the  CNRS-INSU EC2CO program  and the  SynFeSol  project funded by the  Brittany Region  ( AAP TRANSFERT 2019 ). Through the support of the GeOHeLiS analytical platform of Rennes University, this publication is also supported by the  European Union  through the  European Regional Development Fund (FEDER) , the  French Ministry of Higher Education and Research , and the  French Region of Brittany  and  Rennes Metropole. The authors acknowledge the SOLEIL synchrotron for beamtime allocation at the DEIMOS beamline (proposal 20200250). The authors are grateful to  V. Dorcet  and  L. Rault  for the assistance in TEM experiments performed on the THEMIS platform (ScanMAT, UMS 2011 University of Rennes 1-CNRS; CPER-FEDER 2007-2014).
Acknowledgements This work was supported by the  National Science and Technology Council of Taiwan  ( 111-2123-M-259-002 ), the  GENCI computing  resource (grant  A0090807367 ), the  National Research Foundation of Korea  grants ( NRF-2022R1A2C3003610  and Carbon-to-X Project No. 2020M3H7A1096388 ), and the  Instrumentation Center of National Taiwan Normal University  ( NSTC 111-2731-M-003-001 ). HL thanks the  China Scholarship Council  for a PhD grant.
ANCOVA analysis was performed to avoid biases related to covariates to assess the ATO NPs effect on zebrafish yolk volume (egg volume was used as co-variable) and pupil surface (eye surface was used as co-variable). In order to investigate the impact of ATO NPs exposure on zebrafish embryonic heart rate, a nested ANOVA [two factors: test nominal concentration (six levels: 0, 0. 01, 0. 1, 1, 10, and 100 mg/L of ATO NPs; and developmental ages (two levels: 32 and 56 hpf)] was applied. Post hoc comparisons were run using Student-Newman-Keuls (SNK). A p value of 0. 05 was set for significance testing. Analyses were performed in STATISTICA (TIBCO software, v. 14).
Funding: This work was funded by  NANODESK-INTERREG Sudoe (European Regional Development Fund ,  ERDF ) -SOE1/P1/E0215  and the project  NORTE-01-0145-FEDER-000047 , supported by  Norte Portugal Regional Operational Programme  ( NORTE 2020 ), under the  PORTUGAL 2020 Partnership Agreement , through the  European Regional Development Fund (ERDF). L. R. -L. acknowledges funding to  FCT (Fundação para a Ciência e Technologia)  for the  Scientific Employment Stimulus Program  ( 2020. 04021. CEECIND).
s -  at 10 keV, with a Si(111) DCM and a beam size of 100 × 200 μm 2. The k 3 -weighted χ(k) data in k-space was Fourier-transformed to R space using Hanning windows in the Athena software to separate the EXAFS contributions from different coordination shells. The wavelet transform (WT) of EXAFS spectra was calculated using the Hama Fortran program. The XAFS fitting data was obtained using Artemis software to corroborate the local atomic structure and coordination environment of La and Ni atoms in the LaNi-Phen/COF-5 catalyst. The elemental composition of the samples was evaluated using an Energy Dispersive Spectrometer (EDS). X-ray photoelectron spectroscopy (XPS) measurements were performed on a Thermo ESCALAB 250 spectrometer. The position of the C 1s line at 284. 8 eV was utilized to correct all XPS spectra.
In situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements In situ DRIFTS spectra were collected using an FT-IR spectrometer (Nicolet iS50 Thermo Scientific, USA) equipped with a mercury cadmium telluride (MCT) detector. Using an ultra-high vacuum pump to eliminate all of the gases in the reaction cell and adsorbed on the catalyst surface. The reaction cell was then filled with humid ultra-pure CO 2 gas (99. 999%) or CO (99. 999%) for CO 2 photoreduction or CO adsorption, respectively. Finally, the UV-vis light was turned on, and the in situ DRIFTS data were collected using a difference value of 0 min in light to avoid signals from the organic ligand in the catalysts.
Acknowledgements This work was supported by the  National Natural Science Foundation of China  ( 12174298 ), the  National Natural Science Foundation of Shenzhen City  (No. JCYJ20210324135002007 ,  JCYJ20220530162405012 ), the  Hainan Provincial Joint Project of Sanya Yazhou Bay Science and Technology City  (No. 520LH053 ),  Guangdong Basic and Applied Basic Research Foundation  (No. 2023A1515010130 ,  2023A1515030021 ), the 111 Project (No. B18038 ), the  Fundamental Research Funds for the Central Universities  (No. 2021Szvup104 ), the  Natural Science Foundation of Zhejiang Province  (No. LZ22A040005 ), the  Natural Science Foundation of Hubei Province  (No. 2022CFB654 ),  State Key Laboratory of Advanced Technology for Materials Synthesis and Processing (Wuhan University of Technology)  (No.
2022-KF-30 ), and  State Key Laboratory of Silicate Materials for Architectures (Wuhan University of Technology)  (No. SYSJJ2022-11 ). Thanks for the measurements supporting from the  Centre for Materials Research and Analysis at Wuhan University of Technology (WUT). We thank the  Shanghai Synchrotron Radiation Facility (SSRF)  for providing beam time on beamline BL14W1 for the XAS measurements. P. R. acknowledges the support of  Agence Nationale de la Recherche  through labex  ARCANE ,  ANR-11-LABX-0003-01.
molecules. The box was then solvated with TIP4P  [40]  water using the GROMACS program solvate and Bromide ions were added to charge neutralize the system using the GROMACS program genion. The fully assembled system was then relaxed by steepest descent minimization (< 1000. 0 kJ mol -1 nm -1 ). This was followed by equilibration of the system by performing a position restrained simulation of 200 ps in the NVT ensemble to stabilize the temperature at 298 K with the CSVR thermostat followed by a 200 ps simulation in the NPT ensemble to stabilize the pressure to 1 bar with Parrinello-Rahman barostat. The production simulation were started as a continuation of the NPTsimulations without the position restraints on AzoTMA molecules. The particle mesh Ewald (PME) was used to calculate the long-range electrostatics, while short-range nonbonded interactions were cut off at 1.
0 nm, and periodic boundary conditions applied in all directions. A table listing the system configurations and simulation times for the different simulations is given below. Individual micelles could be the extracted from the simulation using a python script that identified aggregates of AzoTMA molecules and wrote out the corresponding coordinates to a separate file. For the simulation where the charges on the AzoTMA molecules were removed, the configuration of Simulation 1 in Table  A. 1 at 100 ns was used. The topology was changed so that the charges on the Br -ions were removed and the charges on the AzoTMA trimethylammonium atoms were changed to give a dipolar charge group. The simulation without charged molecules was run as a continuation from the 100 ns simulation for 20 ns. The original AzoTMA topology was then reintroduced and the simulation was continued for another 50 ns.
A. 2. Simulations of assembled micelles For the simulations of AzoTMA micelles at different aggregation numbers given in Fig. 2 , micelles of the specific aggregation numbers were extracted from other simulations; an overview of where the different micelles were taken from can be seen in Table  A. 2. The micellar structure was re-solvated in the new simulation box using the GROMACS program solvate, followed by charge neutralization the system of the system again with Br -ions using the GROMACS program genion. The assembled system then went through minimization and equilibration in the exact same way as described in section A. 1 before starting the production runs. A table listing the system configurations and simulation times for the different simulations is given below. The micelles arising from simulation of the fusion event as described in Section 2.
Acknowledgement The authors acknowledge the support of the  Norwegian Research Council  through the  CoE Hylleraas Centre for Quantum Molecular Sciences  (Grant No. 262695 ) and  NANO2021  (Grant No. 315666 , RL) and the  Norwegian Supercomputing Program (NOTUR)  (Grant No. NN4654K ). MC acknowledges funding by the  Deutsche Forschungsgemeinschaft (DFG)  within the project  B5  of the TRR-146 (Project No. 233630050 ) and  DFG Mercator Fellowship program. CT acknowledges support from the  French Agence Nationale de la Recherche ANR Fliposomes  ( ANR-20-CE06-0007 ). The authors thank  ESRF  for the provision of beam time SC-4184.
DermaTOP-HE uses fringes projection technology and captures 3D topographic images with 60 and 120 FOVs. Both 3D data captured by DermaTOP and AEVA-HE were visually guided by the AEVA software (AEVA V3, Eotech). All acquisitions were performed in a dark room to avoid altering the contrast between fringes. Image analysis was also performed by the same software AEVA V3, allowing a robust and flexible micro-structure (micro-relief) and mid-structure (wrinkles and fine lines) quantification (Figure  1  given as an example).
Operational protocol The standard AEVA software routines and evaluation tools were used as they are commonly applied in clinical tests. These include the Der-maTOP -HE 3D scanner with FOV 60 and 125, the AEVA-HE 3D scanner with FOV 160 and 250, the Eotech VisioTOP-500 positioning bench, and the AEVA V3 software. A step gauge with calibrated step depths and a skin replica were used for in vitro repeatability testing. Using a table stand, the fringes are first oriented perpendicularly to the wrinkles. One operator performed 12 measurements of the Silflo replica and step gauge. These operational conditions are illustrated in Figure  2. Repeatability deviation is defined as the standard deviation of the 12 measurements on the Silflo replica and step gauge.
Performances of AEVA-HE versus DermaTOP in study 2 When focusing on the crow's feet region extracted from both systems, using the same region of interest dimensions, comparable and highly significant results are obtained (Figures  12 13 ). showing the highly significant correlations between both systems in the quantification of SA, expressed in mm (Figure  12 ) and that of the mean depth of wrinkles (Figure  13 ) Global face topology analysis with the Aeva software, comprising repulping, firming, oval and sagging, could be addressed in a future work dealing with holistic face evaluation and its link with perceived clinical scores.
Data used 16S regions V1V3 and V3V4 (Fig. 1 ) were sequenced through Illumina MiSeq platforms (TrueSeqv3, 250pe) for H. ostrearia for 2 x 2 types of sample, in laboratory conditions: 2 without (N) and 2 with an antibiotic treatment (T). For each sequencing a mock community sample was added (Mock, Table  1 ). The nal dataset was composed of at least 200,000 150 bases, paired-end (pe) sequences, for all of the samples. After these sequences were assembled, contigs were obtained for the Mock samples and scaffolds for the others. Mock community sequencing and sample negative control As this is 16S sequencing (V1V3 and V3V4), only the bacteria present in the mock community were sequenced and analyzed (Fig. 2 ). All of them were identi ed by the V3V4 sequencing, but 3 of the bacteria were missing from the V1V3 sample : P.
Acknowledgements We express our sincere thanks to  M Bruno Cognie  for isolating the strain NCC 532 studied here. But also to  Ms Helene Gateau  who maintained the cultures of Haslea ostrearia, and  M Jean-Luc Mouguet  who is at the origin of the  GHaNA program. All sequencing analyses have been carried out by the  Genotoul platform (Toulouse, France).
Funding This research was supported by the  Region Pays de la Loire (Lancom  project) and Ph. D. grant for A. P. was co-funded by  Region Pays de la Loire  ( Lancom  project) and  Le Mans Universite. M. F. bene ted from the  Horizon 2020 Research and Innovation Program GHaNA (The Genus Haslea, New marine resources for blue biotechnology and Aquaculture , grant agreement No  734708/GHANA/H2020-MSCA-RISE-2016 ).