dataesr/scientific-paragraphs-categorization huggingface dataset:
In the reduced species case, CASSCF calculations were based on an active space of 11 electrons in 11 orbitals, to account for the d electrons of two iron atoms, including the interaction within the 1 [Ru III (NO)] 3+ moiety. Furthermore, n-electron valence state perturbation theory of second order (NEVPT2)  [118] [119] [120] [121]  has been utilized to account for the dynamic electron correlation in CASSCF calculations. In the neutral and reduced species cases, low-spin states (S = 0, respectively S = 1/2) have been preferably targeted in the state-specific calculation. A single high-spin state has been chosen (S = 5) as the state-specific root in the case of the oxidized species. The Molekel package  122  was used for the visualization of the molecular orbitals and spin densities. The electronic structure was elucidated via localized orbitals (LOC) and a Mulliken population analysis as implemented in the Gaussian16 and ORCA 4.
2. 0 software packages  [115] [116] [117]  using the B3LYP functional along with the def2-SVP and (def2)-TZVP basis sets. The basis set denoted (def2)-TZVP accounts for the def2-TZVP basis set for the Ru atom and the TZVP basis set for the Fe, Cl, N, O, C, and H atoms. The EPR (g tensor, ZFS splitting)  111, 123, 124  and 57 Fe Mossbauer parameters (isomer shifts and quadrupole splittings) were evaluated using the ORCA 4. 2. 0 software package according to Neese and co-workers. 125, 126 The B3LYP/(def2)-TZVP/in vacuo (BLYP/(def2)-TZVP/in vacuo) Mossbauer isomer shifts (δ) were estimated using the fitted trend line from Romelt 126 C ( ) δ α ρ β = - + (3) where α = -0. 298 au mm s -1 , β = 1. 118 mm s -1 and C = 11580 au as reported for this functional. To further support the X-ray refined electronic structure, the quantum theory of atoms in molecules (QTAIM)  127  has been used (using fchk or wfx files from Gaussian16) as implemented in the AIMAll package.
128 xperimental Electronic Structure of 6. To examine the electronic structure of 6, we have recorded additional synchrotron data at the Advanced Photon Source (APS). The diffraction intensities were collected by a Huber three-circle diffractometer equipped with a Pilatus 3× CdTe 1 M shutterless pixel array detector with λ = 0. 41328 Å at 15 K maintained by the helium open-flow Cryostream system. A φ scan with a 0. 3°interval was used for the data collection. Data reduction was done with EVAL15 129 at the resolution of 1. 12 Å -1 (d = 0. 455 Å) and averaged by JANA2006. 130 rystallographic data are given in the Supporting Information. The starting atomic coordinates and atom displacement parameters (ADPs) were taken from a routine SHELXL  89  refinement, and all other refinements were carried out on F 2 using the XD2015 131 suite of programs.
5 mM solution used for preparing higher final dendron concentrations (3 µM, 4 µM, 5 µM, 7. 5 µM, 10 µM, 12. 5 µM, and 15 µM). Z-average size-the hydrodynamic size parameter (also known as the cumulants mean), and width parameter of that intensityweighted size distribution, known as the polydispersity index (PDI) were analyzed using Malvern software. Zeta potential measurements were performed in a folded capillary cell (DTS1070) (Malvern Panalytical Inc. , Westborough, MA, USA). All measurements were performed independently at 25 • C and at 37 • C.
Statistical Analysis The collected experimental and clinical two-factor laboratory data were summarized using descriptive statistics. Continuous variables are presented as means with the respective SD (standard deviation). The degree of departure from normality was assessed with Shapiro-Wilk test. Simple bivariate correlations (Pearson's parametric or Spearman's nonparametric) for all pairwise combinations of the variables were computed to indicate existence and degree of mutual relationships. Analysis of variance (ANOVA) for two-factor fully within-subject design was performed to assess effects of both factors (concentration and generation), as well as their interaction (concentration × generation). The restricted maximum likelihood approach for estimating components of variance was used to control for nuisance variables, such as sex and fitness.
The estimated effect sizes in the form of differences are presented along with the respective 95% confidence intervals (95% CI). For analysis of particle size and zeta potential measurements, the dependence of zetaaverage size and zeta potential on the dendron concentration at the given experimental condition was recorded, and the resulting curves were compared using the extra sum-ofsquares F test and the corrected Akaike's criterion (AICc). Statistical analyses were performed using StatsDirect 3. 3. 5 software (Stats Direct Ltd. , Cheshire, UK) and GraphPad Prism 9. 0 (GraphPad Software Inc. , San Diego, CA, USA). All p-values were considered significant at a two-tailed p-value of <0. 05.
Interaction of Dendrons with Model Lipid Membranes-Liposomes To further investigate the mechanism of interaction, experiments on the model lipid membranes were performed. In the first series of experiments, we studied the interaction of amphiphilic phosphorous dendrons D1 and D2 with DMPG-DMPC-Chol liposomes. Results were obtained by titration of the dendrons with concentrations from 0. 1 µM up to 15 µM. Three independent replicates were obtained for each experimental situation in order to evaluate differences in the responses for both systems, negatively charged and zwitterionic liposomes. Each replicate data point was measured three times to increase precision, and the average was entered into the data set. We observed a significant increase in (Z-average size) from 250 nm up to more than 1 µm, with higher dendron concentrations at 25 • C (Figure  4 ).
Similarly, we observed an increase in PDI from 0. 2, a uniform distribution in particle sizes, up to 1, a highly polydisperse sample. In addition, measurements at 37 • C had later onset of aggregates for both dendrons (Appendix B, Figure  A2 ). Zeta potential results showed an increasing pattern in correspondence to dendron concentration applied (Figure  5 , Figure  A3 ). The negative zeta potential of the liposomes titrated with D2 changed from -48. 27 ± 2. 61 mV up to as high as -32. 8 ± 8. 79 mV at 25 • C (Figure  5 , right). At 37 • C, the observed increase was from -43. 18 ± 3. 15 mV for up to -20. 3 ± 7. 25 mV (Figure  A3 , right). terionic liposomes. Each replicate data point was measured three times to increase precision, and the average was entered into the data set. We observed a significant increase in (Z-average size) from 250 nm up to more than 1 µm, with higher dendron concentrations at 25 °C (Figure  4 ).
Acknowledgments: We would like to acknowledge the help and support from the  Department of Hematology and Transfusiology. We would also like to thank our postgraduate students and colleagues  Maria Terekhova ,  Lucia Ilavska ,  Daniela Dzubinska ,  Martina Velisková , and  Juraj Jacko  for providing technical assistance throughout the project. Just as importantly, we would like to thank all the young people that participated in blood donations for this project.
Phase and micro/nanostructure characterization The crystallographic structure and phase content of the ZnO-ZnWO 4 eutectic were analyzed by powder X-ray diffraction (XRD) using a Siemens D500 diffractometer equipped with a semiconductor Si/Li detector and K a Cu radiation. The diffraction patterns were measured in h/2h scanning mode with a step of 0. 02°and counting time of 10 s/step. The experimental data were analyzed by Rietveld refinement using the R. A. Young DBWS-9807 program package. Microstructure characterization was carried out with scanning electron microscope (SEM) AurigaÒ CrossBeamÒ Workstation (Carl Zeiss) equipped with an energy-dispersive spectroscopy detector (EDS) for chemical composition analysis. This dual beam workstation was also used for focused ion beam SEM (FIB-SEM) tomography.
Characterization The morphology and crystal size of the samples were analyzed using a Zeiss Gemini Auriga high-resolution scanning electron microanalyzer (HR-SEM) equipped with a CDU-lead detector at 25 kV and a tungsten filament. Transmission electron microscopy (TEM) images were obtained using a fieldemission gun FEI Teenai G2 20 instrument operating at 200 kV. The phase purity and crystal structure of the raw materials and products were determined via X-ray diffraction (XRD) patterns on a Philips X-pert pro-MPD X-ray diffractometer using Cu-K radiation, operated at 40 kV and 40 mA to analyze and collect diffractograms in the range of 5-60 °2θ with a step size of 0. 02 °/s. The crystalline mineral phases were identified by performing a match search and comparing the patterns with the database of standard peak patterns provided by the International Centre for Diffraction Data (ICDD), using High score Xpert software.
Approximately 30-50 mg of the HBEA zeolites was pretreated at 550 °C (heating ramp: 10 °/ min) in 10 ml/min He flow for 1 h to desorb moisture. Afterward, the zeolite samples were cooled to 50 °C, and ammonia was adsorbed for 30 min using 20 ml/min of 10 vol % NH 3 in He. Each sample was then purged in flowing He for 30 min, and the NH 3 desorption was recorded by heating the zeolite to 700 °C using a 10 °/min ramp. The obtained curves were normalized according to the mass of the sample, and the peak areas were analyzed using the Gauss line shape in OriginPro 8. 5 software.
4, 22. 4, 27. 1, 28. 7, 29. 6, and 43. 4 °of a typical BEA zeolite were observed (Database of Zeolite Structure, http://www. izastructure. org/databases/). This confirms that a decrease in the water molar fraction from 17. 958 to 8. 980 allowed a shift from the amorphous phase to BEA crystal formation. This is similar to the findings of  Manrique et al. (2016)  and  Gabrienko et al. (2010) , who showed that a higher H 2 O/SiO 2 ratio led to the formation of amorphous materials rather than a pure BEA phase. Similarly, with the molar H 2 O 8. 980, the BEA framework structure was maintained when the hydrothermal time was reduced to 24 and 48 h (H24 and H48, respectively) (Figure  2 , Supplementary Figure  S1 ). Herein, the molar fraction of H 2 O was further reduced under the hydrothermal condition of 140 °C for 12 h.
99, 2. 66, or 1. 78, the gel was treated hydrothermally at different times-8 or 10 h-at 140 °C (Supplementary Figure  S1 ). After 10 h, the diffraction patterns of samples B10, B11, and B12 matched the characteristic BEA zeolite structure perfectly (Figure  2 , Supplementary Figure  S1 ) as reported by the Database of Zeolite Structure (http://www. iza-structure. org/databases/). On the other hand, after 8 h of hydrothermal synthesis, only the sample with a 2. 66 (A8) molar fraction of H 2 O exhibited all the characteristic diffraction of BEA zeolites. It was found that the peak intensity at 7. 7 and 22. 4 °decreased with 1. 78 and 3. 99 molar fractions of H 2 O (A7 and A9, respectively). However, the other associated BEA zeolite peaks at 13. 4, 27. 1, 28. 7, and 43. 4 °thus gradually disappeared with a decrease or increase in the molar fraction of H 2 O (Supplementary Figure  S1 ).
Acknowledgements We are grateful for nancial support from the  Agence Nationale de la Recherche  [grant number  ANR-16-CE29-0011 ],  China Scholarship Council  (S. Y. ),  European Union 's  Horizon 2020 Research and Innovation Programme  under the  Marie Skłodowska-Curie  grant agreements: no. 796612  (V. M. -C. ) & no. 660731  (J. E. M. L. ) and  CNRS. SMG thanks the  Royal Society  for a  Wolfson Research Fellowship.
For EBSD measurements shell samples were embedded in epoxy resin. The embedded samples were subjected to several sequential mechanical grinding and polishing steps. The last two steps consisted of etch-polishing with colloidal alumina in a vibratory polisher and, subsequently, by ion polishing with an Ar beam in an ion polisher. For EBSD measurements the samples were coated with 4-6 nm of carbon. Measurements were carried out with a Hitachi SU5000 field emission SEM, equipped with an Oxford Instruments EBSD detector. During measurements, the SEM was operated at 20 and 15 kV; Kikuchi patterns were indexed with the CHANNEL 5 HKL software. Information obtained from EBSD measurements is presented as band contrast measurement images and as colourcoded crystal orientation maps with corresponding pole figures.
The MUD (multiple of uniform (random) distribution) value is calculated using the Oxford Instruments CHAN-NEL 5 EBSD software. A high MUD indicates high crystal co-orientation, while low MUD values reflect low to random crystallite or/and mineral unit co-orientation. With a half width of 5 and a cluster size of 3 an MUD value above 700 indicates very high crystallite coorientation strength, as it is the case for a single crystal. 4. Pole figures are stereographic projections of the orientations of crystallographic axes or plane normals measured on all pixels of an EBSD map. They can either display individual data points or orientational probability density distributions. We display the pole figures in the same spatial orientation as the corresponding EBSD map using the data points on the lower hemisphere of the stereographic projection.
Imaging with Atomic Force Microscopy (AFM) The sub-micrometer and nanostructure of brachiopod shell calcite were visualized by AFM. Samples were measured in contact mode with a JPK NanoWizard II AFM using silicon cantilevers. The lateral and vertical deflection traces were measured and processed with the NanoWizard® IP image processing software and the Gwyddion free and open-source software. We used the "Gold" scale for colour. The lateral and vertical deflection traces are the result of the interaction between the cantilever tip and the sample surface.
Acknowledgements We thank  Dr. C. Lüter  for the Kakanuiella chathamensis specimens. We thank  Dr. F. Nindiyasari  and  J. Huber  for microtome preparation and etching of many shell samples;  M. Zenkert  for preparation of some brachiopod shells for EBSD measurements. We thank  Dr. H. Jurikova  for taking care of culturing Recent Magellania venosa and Pajaudina atlantica in aquaria at  GEOMAR Helmholtz Zentrum für Meeresforschung, Kiel, Germany. We, in particular, express our thanks to  Prof. P. Walter  and  Dr. A. Ziegler  for letting us to use for many years the laboratory equipment at the  Center for Electron Microscopy, University of Ulm. We thank  Pierre Burckel  for his help with ICP-MS analyses. We thank  Dr. N. Lagos  for the Tegula atra specimens and  Dr. S. Hahn  for the Mytilus edulis species.
While exsolution can occur both at the surface and in the bulk of the host oxide,  45, 46  only surface exsolution was observed in Here, the tensile strain is denoted as positive, and compressive strain as negative. (b) X-ray RSM about the (103) reflection of coherently strained LSF thin films, collected after the exsolution test. Note the film peaks are directly below or above that of the substrate, confirming identical in-plane lattice constants and that the epitaxy is preserved after this exsolution process. (c) Change in the defect formation energy for the oxygen vacancy, iron vacancy, and the Schottky defect versus biaxial lattice strain. The data points are calculated by DFT, while the lines represent the parabolic fits. The zero reference point corresponds to the unstrained state. Note that tensile strain facilitates the formation of both the oxygen vacancy and the Schottky defect.
•• ]. Then, each of the 100 initial lattices was evolved by switching sites according to the Metropolis scheme. Each MC step consisted of 10 000 switching trials, and the ensemble average was estimated by averaging 500 MCS after equilibrium. Finally, the densities of V O •• -related defects were calculated as the mean value of the 100 thermodynamically equilibrated lattices. In accord with the experiment, the simulation temperature was set to be 650 °C and the lattice constant for the 2D lattice was set to be 0. 4 nm. A more detailed description of the MC simulation procedure is presented in ref 72. Density Functional Theory. DFT calculations are performed with the Vienna ab initio Simulation Package (VASP) with PAW-PW91 pseudopotentials. Energy cut-off is set to 500 eV. A Hubbard U correction of 4.
Timegated ® 532 Raman Spectrometers (Models: M1 and Pico, Timegate Instruments, Inc. , Oulu, Finland) were used to determine the vanadia and sulfur species of the catalysts. The Raman spectra were measured using a fiber coupled pulsed 532 nm laser and a single photon counting CMOS SPAD matrix detector. The data were collected (model Pico Raman) with the Raman shift range from 100 to 2100 cm -1 and the spectral resolution of 5 cm -1. With model M1, the spectra were collected between 1100-100 cm -1 and 1100-2100 cm -1 with the spectral resolution of ~10 cm -1. A PANalytical ® AXIOS mAX 4 kW X-ray fluorescence (XRF, Malvern, UK) spectrometer was used to determine the elemental compositions of the catalysts. For the analysis, 200 mg of the sample was mixed with 8 g of fusion chemicals (Lithium tetraborate 66%: Lithium metaborate 34%) and melted in an Eagon 2 furnace.
Topographic images were taken using a Park NX10 microscope (Park Systems, Suwon, South Korea) equipped with Smart Scan software version 1. 0. RTM11a. The measurements were performed with a highly doped silicon monolithic probe with a reflective aluminum coating (PPP-NCHR, Nanosensors, Neuchâtel, Switzerland) with a nominal resonance frequency of 320 kHz and a constant force of 42 N/m. All measurements were performed at a temperature of 25 ± 0. 5 • C and relative humidity of 55 ± 10%, with a scanning rate between 0. 35 and 1. 00 Hz. The treatment of the images was done with the XEI software version 4. 3. 4Build22. RTM1. For statistical representativeness, each sample had images obtained in three different regions.
Inhibitory concentration (IC 50 ) was estimated by means of Prism9 (GraphPad Software, San Diego, CA, USA) on a non-linear fitting of % viability vs log 10 concentration. TMC loaded MH-b-PS nanoparticles presented in this work have the potential to widen the therapeutic arsenal for the treatment and prevention of breast cancer. The formulations prepared by standard nanoprecipitation proved to be better than the reverse method for obtaining nanoparticles with small size and narrow particle size distribution. The MH-b-PS@TMC nanoparticles presented suitable conditions for their use in cancer therapy since they are stable and can encapsulate a high amount of drug (high drug content and encapsulation efficiency) without the need for conventional surfactants. The in vitro drug release profile of TMC was best described by a biphasic model, indicating a fast release at early time points, followed by a sustained release controlled by diffusion.
Data Availability Statement: Data are contained within the article. Acknowledgments: This research was funded by the National Council for Scientific and Technological Development-CNPq (M. A. V. , grant number: 308001/2020-6). The fellowship from CAPES/Print (grant number: 88881. 310412/2018-01) is also acknowledged. R. B. acknowledges Univ. Grenoble Alpes, CNRS, CERMAV, and Polynat Carnot Institut for their financial support.
Scanning Electron Microscopy (SEM) Analysis Images of the aerogels were obtained using a field emission gun scanning electron microscope (Quattro S, Thermo Fischer Scientific). The specimens were fixed onto a metal stub with conductive carbon tape and sputter-coated with 5 nm platinum layer by an ion-sputter coater (LEICA EM ACE600, Germany) and observed in HI-VAC mode under 5 kV acceleration and 30 µA probe current. The estimated pore sizes and wall thicknesses were measured using ImageJ ® software.
Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy (ATR-FTIR). ATR-FTIR spectra were acquired between 380 and 4000 cm -1 using a PerkinElmer Spectrum 100 (XXX). An average of 8 acquisitions was made for each sample without any specific treatment or preparation. Alpha spectrometry. The surface radioactive contamination was evaluated by measuring at a reproducible distance the sample α-activity (Becquerel per sample) using a Canberra αspectrometer (Model 7401, Canberra, France). Spectra were analyzed with Genie 2000 software. Since α-radiation deals with the detection of charged He 2+ particles easily stopped in air or in the sample thickness, a preliminary study was dedicated to the preparation of the contaminated samples. It showed that a too high concentration or mass of uranium deposited at surface did not provide accurate results (not reproducible contamination, unfixed contamination, thickness of the contamination, superposition of isotope peaks on the energy spectra, etc.
, 2011). The reactions were performed using a LightCycler®480 with LightCycler Software (Roche Diagnostics, France). The geometric mean of the two reference genes was used  (Brulle et al. , 2006). The relative expression of each gene of interest was calculated using the formula of Pfaffl  (Livak and Schmittgen, 2001 ): R = 2 -(CPtarget-CPref). The induction factor corresponds to Rtreatment/Rassociated treatment without silver.
Bioinformatics analysis of microbial communities Sequence analysis was performed with the pipeline FROGS from the Galaxy portal of the Toulouse Midi-Pyrenees bioinformatics platform  (Escudié et al. , 2018). After a preprocessing step that included quality filtering, read trimming and read assembly, the sequences were clustered with Swarm  (Mahé et al. , 2014)  with an aggregation distance of 3 and a denoising clustering step. Chimeras were removed using VSEARCH  (Rognes et al. , 2016)  combined with original cross-sample validation. Operational taxonomic units (OTUs) with abundances lower than 0. 005% were removed  (Bokulich et al. , 2013). SILVA database 128 (release date 29. 09. 2016) was used to perform the OTU affiliations  (Quast et al. , 2013). In order to compare samples, a normalization procedure was performed with random resampling down to 14,165 sequences.
Statistical analysis The majority of the earthworm biomass, mortality, gene expression and metal content data did not follow a normal distribution, and the variances were not homogeneous between treatments (Shapiro-Wilk, Lilliefors and Bartlett tests). Thus, Sheirer-Ray-Hare nonparametric tests and post-hoc tests based on ranks were used. When data fulfilled statistical assumption of parametric tests (normality and homogeneity of variances), analysis of variance (ANOVA) and Tukey HSD (honestly significant difference) post-hoc tests were used. Correlation matrices (based on the Kendall method) were constructed. For microorganism analyses, one-way ANOVA and Tukey tests were performed with the software PAST  (Hammer et al. , 2001)  to determine if there ere signi cant differences in respiration between the treatments.
Microbial community composition was analyzed using PRIMER software (PRIMER-E Ltd. , Plymouth, UK). Dissimilarity in OTU composition between all pairs of microbial communities was computed using Bray-Curtis distance and nonparametric permutational multivariate analysis of variance (PerMANOVA)  (Anderson, 2001)  was conducted to test for difference in composition among treatments. PerMANOVA was performed using permutation tests with 9,999 iterations. Results of the PerMANOVAs were visualized using non-metric multidimensional scaling ordinations (NMDS) based on Bray-Curtis distances. Finally, an indicator analysis (IndVal)  (Dufrene and Legendre, 1997)  was carried out to estimate the degree of association between OTUs and treatments. The analysis quantifies the fidelity and specificity of species (OTU) in relation to treatments or to groups of treatments, i.