dataesr/scientific-paragraphs-categorization huggingface dataset:
Small angle X-ray scattering Small Angle X-Ray Scattering (SAXS) profiles were measured on AuNPs and hybrid AuNPs-vesicles dispersions using a Xeuss 3. 0HR (Xenocs) instrument equipped with a Genix3D (Cu) X-Ray source and a Dectris 1 M Eiger detector. Samples were put in glass capillary tubes of 1. 5 mm thickness. Data from each sample were acquired at Sample-Detector (S-D) distances of 450 and 1800 mm for 300 s. The scattering signal was detected in the 0. 015 Å -1 < Q < 0. 6 Å -1 Q range. The scattering intensities were normalized with respect to transmission and sample thickness. After data reduction, the contribution of the sample holder and solvent (water) was subtracted from the sample intensity. To obtain the structure factor S(Q) from the scattering profiles, the scattering intensity of the mixed samples (I(Q) mix ) was divided by the scattering intensity of neat AuNPs (I(Q) AuNPs ), as follows: I(Q) mix I(Q) AuNPs = P(Q) mix S(Q) mix P(Q) AuNPs S(Q) AuNPs S(Q) mix Where the structure factor of bare AuNPs (S(Q) AuNPs ) is equal to 1, and the form factor of the mixed system (P(Q) mix ) is equal to the form factor of bare AuNPs (P(Q) mix ), considering that the P(Q) of the AuNPs cluster does not affect the scattering intensity in the selected Q range  [40].
A 10 • C/min ramp was used until the desired annealing temperature was reached, the samples were then heat treated for 120 min and then cooled to room temperature inside the furnace. The composition of the coatings was evaluated by nondestructive Ion Beam Analysis (IBA) techniques at the 3 MV NEC 9SDH-2 tandem accelerator of the National Center for Accelerators (CNA, Seville, Spain). Proton elastic backscattering spectrometry (p-EBS) following the method described in  [41]  using a beam of 2. 0 and 1. 0 MeV and a Passivated Implanted Planar Silicon (PIPS) detector set at 165 • , was used to determine the amounts of He and Si in the coating. The p-EBS spectra were analyzed with SIMNRA software  [42]  using the evaluated (SigmaCalc) cross-sections obtained from the IBANDL database, IAEA base  [43].
The cross-sectional TEM samples were prepared from the coatings deposited on silicon, by mechanical polishing and dimple grinding, followed by Ar+ ion milling to electron transparency. The pore distribution was evaluated from the TEM micrographs by binarizing them and then using the analyze particles function of ImageJ software32  [43]. The optical characterization of the coatings was performed by ellipsometry on samples deposited on fused silica substrates. The measurements were executed in a UVISEL spectroscopic ellipsometer from HORIBA Jobin Yvon with an incidence angle of 60 • and a wavelength range of 300-2100 nm. The data were analyzed using the Deltapsi2 software developed by the HORIBA Jobin Yvon Company. The optical transmittance of the coatings was measured using a LAMBDA 750S UV/Vis spectrometer in the range 200-2500 nm.
Acknowledgements This work was supported by the  Spanish Ministry of Science and Innovation and Universities  under grants nr. PID2021-124439NB-I00  and  PID2021-123879OB-C21 , the  Junta de Andalucía  under grant nr. P20-00239. All projects were co-financed by  EU FEDER  funds. The  CSIC  is also acknowledged for the grant  202160E029. F. J. Ferrer  acknowledges the funding of the  University of Seville  through the " VI Plan Propio de Investigación y Transferencia de la US" (VI PPIT-US).
Acknowledgements Agence Nationale de la Recherche (ANR)  and the  Commissariat à l'Investissement d'Avenir (CGI)  are gratefully acknowledged for their nancial support of this work through the  Labex SEAM   grant  (N°Horge). We also acknowledge the nancial support of  H2020-MSCA-RISE-2020   MELON  Project # 872631  and  MSCA-RISE-2021   ULTIMATE -I  Project # 101007825 , and the access to TEM equipment at  LMA-university of Zaragoza  to perform TEM studies. Finally, we acknowledge the staff of the MPBT (physical properties -low temperature) platform of  Sorbonne Université  for their support.
Cross interactions were assumed to follow the commonly used Lorentz-Berthelot (LB) mixing rule. The model systems reached equilibrium during 1ns at room temperature in NPT with pressure set to 1Bar. Then the implemented NVT at room temperature for 5 ns with configuration data was collected every 1000 steps. The time step for all simulations was set to 1 fs. The density functional theory (DFT) simulations with the Becke-Lee-Yang-Parr functional (BLYP) for structure optimization were implemented in the CP2K program  [40]. For the wave function, we used the Gaussian and plane waves (GPW) methods in the Quickstep module. The plane wave cutoff was set to 1000 Ry for the auxiliary basis set. The elements Mg, Cl, H, and O have been optimized by using Gaussian DZVP basis sets with Goedecker-Teter-Hutter (GTH)  [41]  pseudopotentials (DZVP-MOLOPT-SR-GTH).
Acknowledgements This work is supported by  Shenzhen Science and Technology Innovation Committee  (Nos. JCYJ20190806145609284 ,  GJHZ20190820091203667 ,  JSGG20201102161000002 ,  SGD-X20201103095607022 ),  Guangdong Basic and Applied Basic Research Foundation  ( 2020A1515010716 ),  Guangdong Introducing Innovative and Entrepreneurial Teams Program  ( 2019ZT08Z656 ). P. H. would like to acknowledge  Shenzhen Science and Technology Program  ( KQTD20190929172522-248 ).
Sample preparation GO was synthesized by the Hummerś method modified by our group to obtain highly oxidized GO sheets of a few layers  [7]. Details of the synthesis are in the Supporting Information. The percentage of O groups attached at the graphene oxide sheets was calculated from X-ray photoelectron spectroscopy (XPS) resulting a C/O atomic ratio of 1. 46. The sheet size and the surface electric charge were obtained from DLS and by ζ-potential measurements, respectively. The DLS results show a monomodal distribution function with an apparent hydrodynamic diameter value of 615 ± 8 nm while the ζ-potential value of GO aqueous solutions was -46 mV. All these structural characteristic of GO sheets agree very well with data previously reported  [7]. 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (h-DPPC) and chaindeuterated DPPC (d 62 -DPPC) were purchased as powder from Avanti Polar Lipids (purity > 99%, Alabaster, AL, USA).
The spectrum was recorded at 20 eV analyzer pass energy. During data acquisition the residual pressure in the analysis chamber was kept below 4 × 10 -7 Pa. Dynamic light scattering (DLS) and ζ-potential measurements were performed on a Zetasizer Nano ZS device (Malvern Instruments, Malvern, UK) at 20. 0 • C. In the DLS experiments, the intensity autocorrelation functions were transformed in electric field autocorrelation functions from the Siegert equation. The experimental data sets were obtained at 13 •. For ζ-potential experiments, we measured the electrophoretic mobility using a DTS 1060C disposable cell. The electrophoretic mobility values, μ e , were converted in ζ-potential using the Smoluchowski  [43]  relationship, ζ = η μ e /ε, where η and ε are the absolute viscosity and permittivity of water at 20 • C, respectively.
The raw time-of-flight experimental data at the two angles of incidence were calibrated with respect to the incident wavelength distribution and the efficiency of the detector yielding the resulting R(q z ) profile using COSMOS  [46]. This profile is linked to an in-plane averaged scattering length density (SLD) distribution perpendicular to the interface, which is a measure of the coherent scattering cross-section of the molecular species that constitutes each interfacial layer. NR data modeling was designed by minimizing the differences between the calculated and the experimental reflectivity profiles. Aurore  [47]  and refnx  [48]  software were used for the data analysis. To minimize the ambiguity of data modeling, the SLD contrast variation method was used for determining the roughness, thickness, and hydration degree of each layer.
2 %). Different areas of the trough were exposed to the X-rays beam in each particular experiment to avoid radiation damage to the sample  [41]. In the case of XRR experiments, R was defined as the ratio of the intensity of the X-rays scattered from the air/water interface over the intensity of the incident beam, also measured in specular conditions as a function of q z , with λ = 1. 55 Å. X-ray scattering density profiles along the direction normal to the interface, similarly to NR, can be extracted  [50, 51]. XRR data reduction were done using in-house scripts developed at ESRF ID10 and data analysis were done using refnx software  [48]. For the GIXD experiments, Langmuir monolayers were irradiated with 8 keV X-ray beam energy and at an incidence angle of θ = 0. 1233 • , 80% below the critical angle of pure water.
GIXD 2D contour profiles of the scattered intensity were acquired using a double linear detector (Mythen 2 K) mounted behind a vertically oriented Sollers collimator with an in-plane angular resolution of 1. 4 mrad. Diffracted intensities were detected as a function of X-ray momentum transfer component perpendicular, q z , and parallel to the air/water interface, q xy = (4π/λ)sin2θ xy /2, which further gives the repeat distance d = 2π/q xy , where 2θ xy is the angle between the incident and diffracted beam projected on the air/water interface. The in-plane component reports the lateral crystalline order in the acyl chains of the phospholipid molecules, whereas the out-of-plane component is used to determine the acyl chain tilting angle and coherence length. GIXD peaks were obtained by the integration of the 2D profiles along q z to obtain the so-called Bragg peaks using in-house scripts developed at ESRF ID10.
As can be seen in the isotherms, Fig. 1a , at these surface pressure values the two monolayers on water are rather similar, allowing to fit the experimental data jointly. For comparative purposes, we work at the same surface pressure values in phospholipid/GO mixed monolayers. Initially, the out-of-plane structures of hydrogenated and deuterated DPPC monolayers were resolved by NR and XRR. As was commented, to minimize the ambiguity of data modeling, in the case of NR experiments we have used the following contrasts: ACMW for h-DPPC and d 62 -DPPC and cm-DPPC on ACMW. In the case of XRR measurements, we used ultrapure water as subphase. Since these phospholipid molecules yielded laterally homogeneous interfaces on the length scale of the in-plane neutron (and X-rays) coherence length  [37] , the measured reflectivity curves can be correlated with an averaged SLD depth profile across the interface delimited by this coherence length.
Effect of GO on the out-of-plane structure of d 62 DPPC thin films studied by neutron reflectivity measurements. To understand the origin of the interactions between GO and DPPC, we have replaced the hydrocarbon chains of h-DPPC by deuterated chains, d 62 -DPPC and then, NR profiles were recorded. Two isotopic contrast data sets were measured and analyzed together at the surface pressure values of 15 and 35 mN/m. The contrasts were D 2 O and ACMW, for both pressures. The corresponding NR reflectivity profiles are reported in Fig. 4 a, b. To model the monolayers of deuterated phospholipid we have also used the three layers model. Fig. 4c ,d collects the SLD profiles obtained from the analysis of the reflectivity profiles. Finally, in Fig. 4e ,f the variation of the volume fraction of each component with the distance to the interface for monolayers at 15 and 35 mN/m, are plotted.
Acknowledgment Authors thank the  Institute Laue-Langevin (ILL)  for allocation of neutron beam time on FIGARO (DOI: 10. 5291/ ILL-DATA. 9-13-843 ) and the  European Synchrotron Radiation Facility (ESRF)  for provision of synchrotron radiation facilities in beamline ID10 under proposal number  LS3159  (DOI: 10. 15151/ESRF-ES-883953841 ). We also acknowledge the financial support from  European Regional Development Fund ,  ERDF ,  Junta de Castilla y León  ( SA121P20 ) and  MINECO  ( CTQ2016-78895-R ). A. M. acknowledges the financial support from  MICINN  under grant  PID2021-129054NA-I00  and from the  IKUR Strategy  under the collaboration agreement between  Ikerbasque Foundation and Materials Physics Center  on behalf of the  Department of Education of the Basque Government.
Ab-initio calculations AI calculations are based on the Kohn-Sham Density Functional theory (KS-DFT). The algorithms are included in the quantum chemistry software CP2K  [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31]  which was chosen here to perform the simulations. It allows both geometric optimization of the hydrated glass obtained by classical means, and reactive simulation in a Newtonian scheme between the water molecules and the glass network. Wave functions are developed on the basis of spherical Gaussian functions. The main interest of this scheme is the fast computation of their Fourier transforms. The electronic density is developed over an auxiliary planar wave basis, which are also described by Gaussian functions. Core electrons are described by Goedecker-Teter-Hutter (GTH) type pseudopotentials, while the valence electrons are described by the double-zeta valence polarized basis MOLOPT (DZVP-MOLOPT), which is specifically implemented in CP2K.
Acknowledgements Financial supports from the  Centre National de la Recherche Scientifique (CNRS)  and the  University of Lille  are acknowledged. We want to thank the financial support from  Euro-NanoMed III (GSkin)  and the  National Science and Technology Council (NSTC), Taiwan , under grant  112-2923-E-038-001  and  110-2314-B-038 -044 -MY2.
Given that chirp correction was performed independently on each dataset, the phase of the 60 cm -1 mode was chosen as the time reference in each polarization configuration. Very good overlap between the two signals is observed, showing that the oscillations at 798 cm -1 observed in parallel and perpendicular configurations are in phase, within 6 fs accuracy over the 42 fs period (i. e. , 0. 3𝜋 accuracy, estimated from the standard deviation in least-square fits). While the oscillation at 60 cm -1 was previously reported for this compound as a signature of a lattice torsion mode  18, 43  , the 798 cm -1 oscillation revealed by the present data indicates that a higher-frequency mode also contributes to the dynamics. To understand the nature of this oscillating component, we conducted DFT calculations of the vibrational modes in the monomeric unit, (CN)5Co-N-C-Fe(CN)5 6-.
Acknowledgements The authors gratefully acknowledge the  Agence Nationale de la Recherche  for financial support under grants  ANR-19-CE29-0018 MULTICROSS  and  ANR-19-CE07-0027 SMAC , the  Interdisciplinary Thematic Institute QMat  as part of the  ITI 2021-2028 program  of the  University of Strasbourg ,  CNRS  and.
Acknowledgements This work was supported in  France  by the  CNRS  and the  University of Angers. This work received financial support under the  EUR LUMOMAT  project and the  Investments for the Future program   ANR-18-EURE-0012  (support to Y. C. -POEMs project). A CC-BY public copyright license has been applied by the authors to the present document and will be applied to all subsequent versions up to the Author Accepted Manuscript arising from this submission, in accordance with the grant's open access conditions (https://creativecommons. org/licenses/by/4. 0).
Fluorescence microscopy images were obtained by using both Nikon Eclipse Ci-S fluorescence microscope (Nikon, Japan,) at 400x magnification and Leica TCS SP5 confocal microscope (Leica Biosystems, Germany) at 1000x magnification and then analyzed using Las AF and Las X software packages (Leica Biosystems, Germany). Multiphoton laser was used for detection of fluorescence: for DAPI excitation was 400 nm and the emission was in a range 430-550 nm, signal from compounds was excited at 380 nm and the fluorescence emission was collected from 600 to 670 nm. M-HeLa cells at 1 × 10 5 cells / well in a final volume of 2 mL were seeded into 6-well coverslip plates at the bottom of each well. After 24 h of incubation, solutions of the studied 1(2 or 3)@SN-NH 2 -{Mo 6 I 8 } (0. 25 and 0. 12 gL -1 ) were added to the wells and cultured for 24 h in a CO 2 incubator.
These results are shown in Fig. 9 (b) and exhibited similar behavior to that of the experimental material [Fig. 9(a) ]. The lateral width at -3 dB was 335 µm. In both cases, the depth of field (-3 dB) was between 8 and 10 mm. Although these values are considered good, a cursory review of both figures shows that the spatial pressure distribution lacks localized concentration within the focal zone. This simulation highlights the major effects of the sensitivity variations. To confirm this finding, the DREAM MATLAB toolbox  [73]  was used to simulate the radiation pattern considering that all the elements had a sensitivity identical to that of element #75, as shown in Fig. 9(c ). In this idealized case, both the deduced lateral width at -3 dB (140 µm) and sensitivity in the focal zone for a depth of field of 2.
ACKNOWLEDGEMENT This project has received funding from the European Union's Horizon 2020 research and innovation program under Grant Agreement No. 870294, the EU project "MIX-UP". https://doi. org/10. 26434/chemrxiv-2023-91xf7 ORCID: https://orcid. org/0000-0002-2797-226X Content not peer-reviewed by ChemRxiv. License: CC BY 4. 0.
We did observe signals in cells exposed to jR2R3 P301L fibrils without the use of lipofectamine, but the incidence of cells containing aggregates was lower and took longer to manifest. In consideration of these limitations, the results of this study provide valuable insights, but with the understanding that the cell model and delivery mechanisms employed might not fully recapitulate the complexities of in vivo systems. This research serves as a steppingstone and underscores the importance of further investigations using models that more closely mimic the physiological environment, such as iPSC-derived neurons. 32  and CBD with PDB ID: 6VHA  67  , mixed 4R/3R tauopathy (AD with PDB ID: 6VHL  67  ), and 3R tauopathy (PiD with PDB ID: 6GX5  33  ). The jR2R3 and jR2R3 P301L constructs are centrally located in 4R tauopathies and are hypothesized to be minimal elements capable of specifically templating 4R isoforms.
jR2R3 P301L added to cell lines expressing Tau187(4R) P301L formed aggregates (Top Right), but when added to cells expressing Tau187(4R) S305K P301L no aggregates were observed (Bottom Right). The interaction with ZHH Z70 is highlighted by gray shading and its interaction site, the PHF6 motif is represented in red. B) The crystal structure (PDB:7QCQ  17  ) of VHH Z70 in olive bound to PHF6 in rose reveals five hydrogen-bond contacts between the molecules (Left). An alignment of the PHF6 sequence from the PSP fibril (PDB:7P65  32  , purple, Right) with that bound in the crystal structure of VHH Z70 shows an RMSD 0. 848, with four potential hydrogen bond contacts, suggesting that the VHH Z70 nanobody could recognize 4R tauopathy fibrils. C) jR2R3 P301L sonicated fibrils were introduced to stable H4 cell lines expressing mClover3-Tau187-P301L, with a subset of cells transiently expressing a nanobody-mCherry fusion against PHF6 (VHH Z70) in red.
Acknowledgments We acknowledge support by the  NIH  grant  5R01AG056058-07. The authors acknowledge support from the  Center for Scientific Computing at the California Nanosystems Institute (CNSI ,  NSF  grant  CNS-1725797 ) for the availability of high performance computing resources and support. This work used the  Extreme Science and Engineering Discovery Environment , which is supported by the  National Science Foundation  grant  ACI-1548562  ( MCA05S027 ). J. E. S acknowledges support from the  NSF  ( MCB-1716956 ). We acknowledge the use of the  NRI-MCDB Microscopy Facility  and the Resonant Scanning Confocal supported by  NSF MRI  grant  DBI-1625770.
B) PDB structures representing 4R tauopathies (PSP with PDB ID: 7P65 32  and CBD with PDB ID: 6VHA 67  , mixed 4R/3R tauopathy (AD with PDB ID: 6VHL 67  ), and 3R tauopathy (PiD with PDB ID: 6GX5 33  ). The jR2R3 and jR2R3 P301L constructs are centrally located in 4R tauopathies and are hypothesized to be minimal elements capable of specifically templating 4R isoforms. In mixed 4R/3R and 3R tauopathies, jR2R3 and jR2R3 P301L are absent due to splicing of the R2 repeat, which would hinder templating by jR2R3 and jR2R3 P301L due to clashes with the R1 alternatively spliced sequences in 3R sequences. The structures are colored with the conventions established in (A), with jR2R3 and jR2R3 P301L represented by striped coloration over their respective sequences. C) TEM images displaying the fibrilization of jR2R3 P301L in the absence (Top Left) and presence of heparin (Top Right), as well as seeding of jR2R3 P301L with heparin seeds.
Defect characterization Variable energy positron annihilation lifetime spectroscopy (VEPALS) was conducted at the Mono-energetic Positron Source (MePS) beamline at Helmholtz-Zentrum Dresden-Rossendorf (HZDR) in Germany  [32, 33]. A typical lifetime spectrum N(t) is described by NðtÞ ¼ P 1 ti I i e À t t i ! , where t i and I i are the positron lifetime and intensity of the ith component, respectively ( P I i ¼ 1). All the spectra were deconvoluted using a non-linear least-squares fitting method in the frame of the fitting software package PALSfit into 3 discrete lifetime components,  [34]   of compared defects is in a similar range. The positron lifetimes at depths below 20 nm (<2 keV in terms of positron implantation energy, E P , for both films, might be overestimated due to the influence of roughness and surface broken symmetry, whereas positron lifetimes at further depths are generally directly proportional to defects size, i.
Ab initio calculations First-principles calculations are based on the projectoraugmented wave (PAW) method  [38]  as implemented in the Vienna ab initio Simulation Package (VASP) [39e41] using the generalized gradient approximation  [42]. All fcc and hcp crystal phases of Fe and Co were explored, while a bcc structure was adopted for FeCo alloys that is compatible with the experimental samples. To model FeCo alloys and compare it to bare Co and Fe, we used (2 Â 2) supercells with five-monolayer thickness for all structures investigated. The energy barrier an "N" atom needs to overcome in order to be inserted in each surface was evaluated using the nudged elastic band method (NEB) on the nitrogen pathway  [43, 44]. At each step, the atomic coordinates were relaxed until the forces became as small as 1 meVÅ.
Acknowledgements Financial support by the  European Union 's  Horizon 2020 Research and Innovation Programme (BeMAGIC European Training Network ,  ETN/ITN Marie SkłodowskaeCurie  grant  Nº 861145 ), the  European Research Council  ( 2021 -ERC-Advanced REMINDS Grant   Nº 101054687 ), the  Spanish Government  ( PID2020-116844RBeC21 ,  TED2021-130453B-C22  and  PDC2021-121276-C31 ) and the  Generalitat de Catalunya  ( 2021-SGR-00651 ) and the  MCIN/AEI/ 10. 13039/501100011033  & " European Union NextGenerationEU/ PRTR"  (grant  CNS2022-135230 ) is acknowledged. VEPALS was carried out at ELBE from the  Helmholtz-Zentrum Dresden-Rossendorf e. V. , a member of the  Helmholtz Association. We would like to thank the facility staff for assistance. This work was partially supported by the  Impulse-und Net- working fund of the  Helmholtz Association  ( FKZ VH-VI-442   Memriox ), and the  Helmholtz Energy Materials Characterization Platform  ( 03ET7015 ).
Acknowledgements I. L and X. S. thank the  Embassy of France in Russia  for their support through Mechnikov's Scholarship. A. N. acknowledges Saint Petersburg State University -Lot 2017 (id:  26130576 ). X. S. acknowledges the  CNRS Federation   IRMA -FR 3095. I. L. thanks the  Academy of Finland  ( 341440  and  346603 ) for funding. A. N. also thanks  Mikhail Chislov  from the " Center for Thermogravimetric and Calorimetric Research" at Saint Petersburg State University  for DSC trace analysis.