dataesr/scientific-paragraphs-categorization huggingface dataset:
768 Â 10 -7 Gy h -1 g s MeV -1 ). To calculate e pt (r), we use the most recently published International Commission on Radiological Protection (ICRP) values of the effective dose to kerma conversion coefficient in air  (ICRP 2010). In order to determine D i values for any energy, a linear interpolation was performed for energies ranging from 10 keV to 20 MeV. The values of the energy absorption coefficients and attenuation coefficients are directly extracted from the XMuDat software  (Nowotny 1998). Q C coefficient. The Q C (r) coefficient is defined, for a given radionuclide, as the inhalation dose. It is calculated as follows: Q c r ð Þ ¼ 5 Â 10 -8 e inh r ð Þ TBq ð Þ; ð3Þ where e inh (r) is defined as the effective dose coefficient for inhalation of a given radionuclide in Sv Bq -1. The values of e inh (r) are from different publications  (ICRP 2012; JAERI 2002; IAEA 2012).
It represents the beta dose to the skin H p (0. 07) at 100 cm from the source in air for a damaged package  (IAEA 2012; Benassai and Bologna 1994; Eckerman and Ryman 1993). The Q D (r) coefficient for a radionuclide r describes the beta dose to the skin of a contaminated person. Different hypotheses are assumed. Considering an accident during transport, it is assumed that 1% of the package has been spread uniformly over a 1 m 2 area (IAEA 2012). Transfer functions for both electrons and positrons have been produced with FLUKA at different energies. An isotropic beam of electrons/positrons is placed in the center of the geometry (Fig. 1 ), and each calculation is performed with a different energy. For this study, FLUKAv. 2011. 2c. 6 has been used with the PRECISION default setting. The energy threshold for electron production has been set to 350 keV for Q B as the maximum range of 350 keV electrons in air is below 1 m, and 50 keV for Q D as the maximum range of 50 keV electrons in skin is below 50 mm (according to the continuous slowing down approximation [CSDA] range from the National Institute of Standards and Technology [NIST]), to reduce the simulation time.
We carried out an extensive set of temperaturedependent measurements, see Supplementary Figure  4. In the whole temperature window of the triangular order in Mn 3 Sn (50K < T < 300K), the magnitude of PHE (PNE) remain a sizable fraction (≈ 0. 3 -0. 4) of the total AHE (ANE) and there is no significant evolution with temperature. We will show below how the PHE, the PNE and their odd parity in field, are set by the internal structure of domain walls  [23]  in this system. B. Magnetization (bulk vs. surface; longitudinal vs. transverse) Fig. 2  presents the data magnetization obtained in two different ways. In addition to measuring bulk magnetization with a conventional vibrating sample magnetometer (VSM), we used two-dimensional electron gas (2DEG) Hall sensors, attached to one edge of the sample to monitor the local magnetic field at its surface (See method).
Acknowledgements-This work was supported by the  National Science Foundation of China  (Grant No. 51861135104  and  11574097 ), the  National Key Research and Development Program of China  (Grant No. 2016YFA0401704 ), the  Fundamental Research Funds for the Central Universities  (Grant No. 2019kfyXMBZ071) and by  Agence Nationale de la Recherche  ( ANR-18-CE92-0020-01 ). ZZ was supported by the  1000 Youth Talents Plan. KB was supported by  China High-end foreign expert program  and  Fonds-ESPCI-Paris. LB was supported by the  US National Science Foundation Materials Theory program , grant number  DMR1818533. XL acknowledges a PhD scholarship by the  China Scholarship Council(CSC).
The binding energies, and specifically the 2p3/2 peaks (denoted with a * in Figure  5 ), of our materials were compared to those found in the national institute of science and technology (NIST) database. 39 The Ni2p3/2 binding energies were determined to be at 858. are similar to that of pure water (~533 eV) while the oxyfluoride O1s spectra featured only a red-shifted peak at ~530 eV as the O was incorporated in the lattice (Figure  S4 ). Similarly, the F1s spectra displayed a peak at 685. 2 eV for NiFe2F8(H2O)2 and CoFe2F8(H2O)2 that is slightly red-shifted to 684. 8 eV upon their conversion to oxyfluorides. In summation, the XPS investigation points to all of the transition metals in the new synthesized (oxy)fluorides being electron-poor relative to their oxide analogues, induces by the presence of the highly electronegative F anions.
Acknowledgements The authors give thanks to  French Research Ministry  for a doctoral grant. The authors attached to the IMMM institute to gratefully acknowledge the " X-ray Diffusion and Diffraction" and the "Electron Microcopy" technical platforms of IMMM (Le Mans University ). The authors also give thanks to  Josianne Lefebvre  for help with XPS experiments. N. K. and N. H. acknowledge the  NSERC   Discovery Grant   RGPIN-2019-05927.
e. , the time required for the mixed solution to reach the capillary where the SAXS pattern was recorded. In order to be able to analyse and model the silica-LZM composite scattering patterns we also acquired a series of backgrounds and reference samples including an empty capillary and a capillary filled with water, silica stock solution, LZM solutions at different concentrations. The initial SAXS data processing and reduction included a series of automatic post-data collection steps including masking of undesired pixels, normalizations and correction for transmission, instrumental background subtraction and data integration of the collected 2D data to 1D. Further data processing and water background subtraction, model fitting, validation and analysis, were performed through a bespoke scripts developed in GNU Octave  19, 20.
e. I(q) ∝ q 0 ) this shows that the starting silica NPs were not aggregated and well-suspended. We derived a discrete size distribution (histogram in the inset, Fig. 1B ) for the NPs from the Monte Carlo fit implemented  21  in MCSAS under the a priori assumption that the NPs were spherical in shape  23  (physicochemical parameters of amorphous silica given in Table  A1 ). The as-obtained histogram indicated that the size distribution was relatively narrow with a mean radius of 2. 53±0. 01 nm (distribution statistics given in Table  A2 ). The total integrated volume fraction for the NPs obtained from the fit, was 0. 040±0. 001%, which matches very closely the expected value of 0. 041% calculated for silica NP precipitated from a 1000 ppm SiO2 solution at pH 7. 5 and 21 deg. C (Table  A1 , calculated with PHREEQC  25  ).
8 and to fit all the scattering curves from regions II & III in Fig. 1. The numerical integration was performed for each i-th bin of the discrete size distribution characterizing the form factor (Fig. 1B ). The complete source code and selected data sets are deposited at GitHub. com (see the link in Experimental). Eq. 5 and the smeared (polydisperse, green line) <SSHS (q)> from Eq. 9. Fits yielded v = 0. 454±0. 008, aR eHS= 0. 979±0. 036 nm, <aR eHS>= 0. 930 ±0. 000 nm, and s = 0. 533 ±0. 050 nm; the complete structure factor fit (pink line), which includes the unsmeared SSHS (q) illustrates that the form of the function affects only the correlation peak at q 1 nm -1 (arrow), and not the low-q scattering intensity of the aggregates; B) the final fit to the data (pink line) with each structure factor contribution plotted separately (green and orange lines).
Acknowledgments This research was made possible by two  Marie Curie grants  from the  European Commission : the NanoSiAl Individual Fellowship, Project No. 703015  and the  MINSC Initial Training Research network , Project No. 290040. We also acknowledge the financial support of the  Helmholtz Recruiting Initiative  grant No. I-044-16-01  and we thank  EMBL  for granting us beamtime at BioSAXS beamline P12 of  PETRA III.
Hence more violacein is extracted and consequently better yields are attained. The solvent concentration was also investigated considering an SLR of 0. 025 (mass of wet cells/volume of solvent) and a 30 min extraction time. Four different concentrations of Tween 20 (50, 150, 250 and 325 mmol L -1 ) were studied, the results being depicted in Fig. 4. The data obtained show the small impact of the surfactant concentration on the violacein extraction yield, since all concentrations of Tween 20 tested were well above its critical micelle concentration (CMC) of 0. 06 mmol L -1 , 53 thus inhibiting micelle formation and decreasing the extraction yield of violacein. Finally, at the end of the optimization of the solid-liquid extraction step, the viability of the cells exposed to Tween 20 aqueous solution and ethanol (control) was evaluated by their ability to re-grow in LB solid agar medium.
ACKNOWLEDGEMENTS This work was developed within the scope of the project  CICECO -Aveiro Institute of Materials ,  FCT Ref. UID/CTM/50011/2019 , financed by national funds through the  FCT/MCTES. The authors are grateful for the national funding through the  Portuguese Foundation for Science and Technology (FCT)  for the contract  IF/00402/2015  of  SPM Ventura. M Kholany  and  M Martins  thank the  FCT  for the doctoral grants  SFRH/BD/138413/2018  and  SFRH/BD/122220/2016. P Trébulle  received a PhD scholarship from IDEX  Paris-Saclay  ( ANR-11-IDEX-0003-02 ).
6 eV). The core level peaks were recorded with constant pass energy of 23. 3 eV. The XPS spectra were fitted with CasaXPS software using Shirley background and a combination of Gaussian (70%) and Lorentzian (30%) distributions. Binding energies are referenced with respect to the adventitious carbon (C 1s BE = 284. 6 eV). The TEM and STEM images were acquired using a microscope JEOL JEM 2100 equipped with a camera TVIPS F416. The samples analyzed by XRD, XPS, EDX, TEM, and STEM were QDs obtained with a synthesis time of 240 minutes.
The diffractograms were fitted by Rietveld refinement employing the software MAUD  29  to obtain the main diffraction peaks position with precision (Fig. 1 ). It can be seen that CdTe/TGA and CdTe/MPA QDs are more displaced to higher angles than the samples prepared with MPS and MES. This result indicates that the former samples present a more pronounced formation of CdS resulting in a thicker shell in the CdTe/CdS core/shell structure. This effect will be confirmed by the XPS results presented below. Figure  2S  (see supporting information) shows photoluminescence (PL) emission spectra of CdTe QDs capped with different SL, and the absorption spectra are presented in Fig. 3S. A red shift with increasing synthesis time can be observed in all cases due to the weakening of the quantum confinement effect with the increase of particle size  4.
The relative concentration of Cd, Te and S have been calculated and compared for the CdTe QDs with different SL studied (cf. Table  1 ). Thus, for CdTe/TGA the ratio between Te and Cd is the lowest, while the size and PL quantum yield are the largest. For CdTe/MPS QDs having the highest Te/Cd ratio the trend is opposite. For MPA and MES capped QDs having similar particle size, PL quantum yield and Te/Cd ratio are also close. Therefore, these results show that there is a clear correlation between the stoichiometry of aqueous CdTe QDs and their PL quantum yield and size. Another parameter evaluated from XPS data was the contents of sulfur vs. cadmium for the different studied systems. As can be seen from the Table  1 , for QDs with TGA and MPA Cd/S values are very close, likely indicating that the hydrolysis of the thiol group forming sulfides takes place to the same extent for both SL.
Acknowledgments We thank the  Université de Strasbourg , the C. N. R. S, the  International centre for Frontier Research in Chemistry (icFRC) , the  Labex CSC  (Ph. D. fellowship to F. Z. ;  ANR-10-LABX-0026 CSC ) within the  Investissement d'Avenir program   ANR-10-IDEX-0002-02 , the  Institut Universitaire de France , the  Ministère de l'Enseignement Supérieur, de la Recherche et de l'Innovation  for financial support.
The value of the reduced contact modulus is calculated from the end of the loading segment, with the CSM module. The stiffness S(ω) is kept constant and the force decreases. Hence, equation 3 can be calculated based on expression 8. To calculate the viscoplastic strain rate, the representative stress is posttreated to decrease the noise to signal ratio prior numerical differentiation. This treatment consists of a re-sampling of the force signal at a constant spacing of 0. 02 on log-time scale. The set of data is then averaged (based on 3 relaxation curves for FS and 5 for PMMA). At the end, a moving average on 50 points is realized. This final post-treatment reduces greatly the numerical noise generated by the derivative without modifying the general trend of the representative stress. The loading kinetics prior the relaxation segment does not affect the measured strain rate sensitivity, it just defines the range of strain rates available during the relaxation segment.
Acknowledgments This work was supported by the  LABEX MANUTECH-SISE  ( ANR-10-LABX-0075 ) of  Université de Lyon  within the program " Investissements d'Avenir"  ( ANR-11-IDEX-0007 ) operated by the  French National Agency (ANR). The authors would also like to acknowledge financial support from  Institut Carnot Ingénierie@Lyon.
Acknowledgements We are very grateful to  Professor Celso Aparecido Bertran  and  Dr Caio Gomide Otoni  for their contributions. The authors acknowledge  São Paulo Research Foundation -FAPESP  (Grant,  2016/09588-9 ,  2018/16851-3  and  2018/12831-8 -Ph. D. fellowship of F. V. F;  2010/05394-9 ),  CAPES  and  CNPq  for financial support. O. J. R. , B. D. M. and F. V. F also acknowledge support from the  European Research Council (ERC)  under the European Union's  Horizon 2020 research and innovation programme (ERC Advanced Grant agreement No 788489, "BioElCell "). The authors thank the  LNNano  for technical support during μCT, SEM and XPS analyses. The  Center of Microscopy at the Federal University of Minas Gerais  is acknowledged for providing instrumental and technical support in electron microscopy experiments.
The residual solid phase after testing was isolated by drying at 20°C for 1 day before crushing into fine powder (< 80 µm) for microstructural characterisation. X-Ray diffraction analyses were done with a Siemens D5000 (CoKα, λ = 1. 789 Å) working in Bragg-Brentano geometry with a 2θ range of 5°-70°. Lattices parameters were determined with Fullprof software. The solid phase was also analysed by Fourier transform infrared spectroscopy method (FTIR, Perkin-Elmer Spectrum). The analysis was made by deposition of a low amount of powder directly on the diamond cell after measurement of the background in air medium. The spectrum obtained was an accumulation of 10 measurements made between 4000 cm -1 and 800 cm -1. For SEM observations, the samples were pressed until 75 MPa during 2 min to obtain pellets of 4-5 mm thickness.
3, 30 and 2000 mM of Cs. These diagrams were very similar to the ones obtained by Gelling  [14]. They confirmed the presence of the crystalline phase of nickel/ potassium ferrocyanure (K2NiFe(CN)6) with a face-centered cubic (FCC) cristalline structure (database code ICSD 28667). On another hand, these investigations permit to confirm a change in the crystal structure in identifying a left shift of peaks for higher amounts of Cs inside the structure (30 and 2000 mM). According to some authors (  [11] ,  [15] ), Ni and Fe elements are located at the corners of the elementary cubic lattices, cyano groups (CN) on the edges and the exchangeable cations (K + and Ni 2+ ) at the body center. When K + ions (atomic radius (Ratomic) = 2. 77 Å) are replaced by Cs + ions (Ratomic = 3. 34 Å), a lattice parameter modification (a, Å) can be observed with a shift to the left of the peak corresponding to larger lattice parameters.
The implemented theoretical approach allows better understanding the photoinduced processes occurring in hybrid systems based on BiVO 4 used as visible light driven photocatalyst. The rst step was to determine the electronic and optical properties of the D149, LIGAND and COMPLEX molecules (see Fig. 1 ) as isolated structures simulated in vacuum by using the ab initio formalism implemented in GAMESS program package. 26, 27 The initial geometries were build using ACD/ ChemSketch, the integrated soware package from Advanced Chemistry Development, Inc. The minima of the potential energy surface have been calculated at restricted Hartree-Fock (RHF) level with the standard 6-31G basis set in C 1 symmetry. The RHF SCF calculations were performed with an energy convergence criterion chosen to be 10 À8 hartree.
It means that the HOMO to LUMO electron transition creates signicant charge separation in COMPLEX molecule. In addition, the HOMO and LUMO orbitals indicate a stronger donoracceptor behaviour in the COMPLEX. This is most likely caused by the Lewis acid character of the ZnCl 2 fragment. 21 It gives also impact at the dipole moment of these two molecules. The dipole moment of the COMPLEX is higher than the dipole moment of LIGAND. Concluding, one may say that in all the studied cases the ICT may occurs qualifying the selected molecules as dyes. (BiVO 4 ) 18 cluster. The electronic properties of the (BiVO 4 ) 18 cluster were calculated using the semi-empirical PM6 parametrised method. The obtained data were analysed in details in our previous work  24  and underline that the HOMO and LUMO orbitals are located in the surface part of the cluster.
24 The LUMO orbital of the (BiVO 4 ) 18 cluster is composed by V 3d states with small contributions from Bi 6p and O 2p states as it was also observed for the bulk system. One could conclude that the size reduction of the investigated cluster does not drastically change its electronic features. The DE HOMO-LUMO difference calculated for the (BiVO 4 ) 18 by semi-empirical PM6 parametrised method is equal to 2. 40 eV. 24 Analysing data obtained for the LUMO orbital of the (BiVO 4 ) 18 cluster one may conclude that the vanadium atoms are the most appropriate to be involved into molecular bonding between dye and the inorganic nanostructure. Fig. 2  The HOMO and LUMO orbitals of the D149, LIGAND and COMPLEX dye molecules calculated by the semi-empirical PM6 parameterized method. Theoretical approach for hybrid systems Based on the analysis of the LUMO orbitals in the studied dyes, the -COOH and iminopyridine groups were chosen in D149, LIGAND as well as in the COMPLEX molecules, respectively.
Electronic properties of the investigated hybrid systems referred below as HD for D149/(BiVO 4 ) 18 , HL for LIGAND/ (BiVO 4 ) 18 and HC for COMPLEX/(BiVO 4 ) 18 were calculated by PM6 method and the obtained results are summarized in Table  2. The PM6 method was chosen due to its relevance to predict the results compared to the experimental structural and electronic data of BiVO 4 clusters  24  The anchored D149 molecule lowers the DE HOMO- LUMO compared to the pure semiconducting cluster. Oppositely, the COMPLEX group increase the energy gap of the (BiVO 4 ) 18 cluster while the LIGAND groups did not modify the DE HOMO- LUMO of the sensitized BiVO 4 cluster. The DE HOMO-LUMO calculated for the (BiVO 4 ) 18 cluster by using the parametrised PM6 semiempirical method is equal to 2. 40 eV. 24 The obtained results point out the relevance of the D149 dyes to sensitize the BiVO 4 nanostructures in contrast to the LIGAND or COMPLEX.
On may conclude that the D149 dye anchored to the BiVO 4 surface extends its absorption capabilities in the visible range compared to the pure semiconducting structure. The appearance of the above mentioned absorption band illustrates the inuence of the dye on the sensitized network and traduces the involvement of charge transfer band as it was described by Hori et al. 36  The UV-vis absorption spectra were also measured for HL and HC systems. An analysis of the data presented in Fig. 6b  and c  indicates that the effect of the LIGAND and COMPLEX dyes is not as signicant as it is noticed for the HD hybrid system. COMPLEX or LIGAND groups anchored to the BiVO 4 nanocluster alters in minor extent the absorption spectrum. The change has not reached the limit of absorption, which is entirely in line with the absorption of the BiVO 4 bare lm and no additional charge transfer band was observed.
Acknowledgements Calculations have been carried out in Wroclaw Center of Networking and Supercomputing (Grant no. 171 ). K. Ordon  gratefully acknowledges the nancial support given by  Excellent EIFFEL Grant  from  French Government  and Doctoral School 3MPL -Le Mans University. K. Ordon is grateful to the  NCN -Polish Science National Centre  for nancial support under grant Preludium No. 2016/21/N/ST3/00455.
Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological processes and to develop new therapeutics against diseases. The overall structure-solution workflow is similar for these techniques, but nuances exist because the properties of the reduced experimental data are different. Software tools for structure determination should therefore be tailored for each method. Phenix is a comprehensive software package for macromolecular structure determination that handles data from any of these techniques. Tasks performed with Phenix include data-quality assessment, map improvement, model building, the validation/rebuilding/ refinement cycle and deposition. Each tool caters to the type of experimental data.
X-ray diffraction X-ray diffraction relies on the interaction of X-rays with the electron cloud of atoms in a crystal. As the atomic core electron density dominates the electron-density distribution, major peaks equate to atomic positions and can be used to determine the structure. An exception is the H atom because it possesses only one valence electron, the distribution of which is shifted towards its covalent-bond partner. The electron density in the unit cell is related to the Fourier transform of the amplitude and phase of the scattered X-rays. As only the intensities of the waves can be measured, the phase information is lost and has to be inferred by various methods (Section 4. 1). Of the models deposited in the Protein Data Bank (PDB;  Bernstein et al. , 1977; Burley et al. , 2019) , 89% originate from X-ray crystallography.
Phenix Phenix  (Adams et al. , 2002 (Adams et al. , , 2010 ) is a software suite that uses reduced data from X-ray diffraction, electron diffraction, neutron diffraction or cryo-EM to determine macromolecular structures. Each method has a different approach to derive structural information, with Phenix offering specific tools to address the unique properties of the experimental data. Emphasis is put on the automation of all procedures to avoid burdening the user with repetitive, time-consuming and often error-prone tasks. Another important feature is the userfriendly design, which makes the program accessible to novice users while keeping it flexible for experts. New tools are regularly developed or enhanced to improve the structuresolution workflow. For example, a series of programs which focuses on the analysis of cryo-EM maps and models has recently been created to answer the emerging needs of the cryo-EM community.
The program Xtriage (phenix. xtriage) identifies twinning, tNCS and other unusual features of diffraction data  (Zwart et al. , 2005). To detect twinning, the tool examines amplitude and intensity ratios, |E 2  À 1| values, the L-statistic  (Padilla & Yeates, 2003)  and N(Z) plots  (Howells et al. , 1950). The twin fraction is estimated by interpreting the Britton plot 2  (Britton, 1972)  and performing the H-test  (Yeates, 1997). Xtriage reveals tNCS using the native Patterson function and uses database-derived Wilson plots to find anomalies in the mean intensity. The tool also analyses reflection merging statistics to detect whether the input data symmetry is too low, and systematic absences to identify screw axes. A warning is issued if ice rings are detected. Apart from identifying pathologies, Xtriage also reports dataquality indicators, such as the signal-tonoise ratio and data completeness.