Resultados de investigación

[Description of methods used for collection/generation of data] Download from publicly available sources, with analysis, statistical inference and assembly with Python., [Methods for processing the data] Python executed in Jupyter notebooks., We use a multilayer network approach to build digital twins of 5 Spanish cities (Barcelona, Valencia, Sevilla, Zaragoza and Murcia), describing them at the level of individuals, who have specific ages, sexes and home districts. We inferred interactions among individuals using publicly available data and statistics linked to home, school, university, work, community and nursing homes contexts (layers). This dataset includes the source data and codes needed for building the digital twins, together with individual metadata and the link lists associated with each city and each layer., JR, AA, and YM acknowledge support from the Government of Aragon (FONDO–COVID19-UZ-164255). JR is supported by Govern de les Illes Balears through the Vicenç Mut program and the María de Maeztu Excellence Unit 2023-2027 Ref. CEX2021-001164-M, funded by MCIN/AEI/ 10.13039/501100011033. AA acknowledges support through the grant RYC2021-033226-I funded by MCIN/ AEI/ 10.13039/501100011033 and the European Union NextGenerationEU/PRTR. YM was partially supported by the Government of Aragon, Spain, and ERDF "A way of making Europe" through grant E36-20R (FENOL), and by Ministerio de Ciencia e Innovación, Agencia Española de Investigación (MCIN/AEI/ 10.13039/501100011033) Grant No. PID2020-115800GB-I00. The authors acknowledge the use of the computational resources of COSNET Lab at Institute BIFI, funded by Banco Santander through grant Santander-UZ 2020/0274, and by the Government of Aragon (FONDO–COVID19-UZ-164255). JR and AA acknowledge funding from la Caixa Foundation under the project code SR20-00386 (COVID-SHINE)., With funding from the Spanish government through the "Severo Ochoa Centre of Excellence" accreditation (CEX2021-001164-M)., citydigitwin.zip, Peer reviewed

The ALBA Synchrotron is funded by the Ministry of Research and Innovation of Spain, by the Generalitat de Catalunya and by European FEDER funds. This work has been supported by Spanish MCIN/AEI/10.13039/501100011033/FEDER,UE under grants PID2019-104604RB and PID2022-136784NB and by Asturias FICYT under grant AYUD/2021/51185 with the support of FEDER funds., Peer reviewed

Additional file1: Supplementary table 1. Pyrosequencing results for the affected family and controls., Peer reviewed

We report the synthesis, spectroscopic properties, and anti-proliferative efficacy of the adamantane-linked 1,2,4-triazole derivative 5-(adamantan-1-yl)-4-(3-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. Crystal packing and intermolecular interactions have been quantified using Hirshfeld surfaces and two-dimensional fingerprint plots. ADMET characteristics, bioavailability, and drug-likeness define the compound’s bioactivity. The gastrointestinal absorption is anticipated to be high, and the projected bioavailability score is 0.55. The topological polar surface area and iLOGP, XLOGP, WLOGP, and MLOGP lipophilicity parameters have been calculated to be 65.70 Å2, 3.24, 4.74, 5.05, and 4.07, respectively. To investigate 5A4ClT's EGFR inhibition and its use in the treatment of non-small cell lung cancer, Autodock Vina was used to dock it with the crystal structure of the EGFR kinase domain protein. The title chemical hydrophobically interacts with the receptor residues LEU718, VAL726, ALA743, GLU762, THR790, LEU792, MET793, GLY796, ARG841, ASN842, and LEU844 and forms hydrogen bonds with ASP855 and THR854 with an affinity of −8.3 kcal/mol. Toxicity end points and comparison with NSCLC drugs yielded promising findings. 120 ns molecular dynamics simulations confirmed the ligand’s dynamic stability in the target protein’s binding pocket. This research lays the groundwork for future in vivo investigations of 5A4ClT as a non-small cell lung cancer therapy., This research was funded by Princess Nourah bint Abdulrahman University Researchers Supporting Project No. (PNURSP2023R3), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia., Peer reviewed

In this manuscript, we demonstrate a new approach to develop highly transparent thin films with effective refractive index close to unity that can be easily generalized to create highly performing photonic materials. Central to the procedure herein proposed is the used of sacrificial polymer nanosphere thin films that can be coated by chemical vapor deposition with thin interconnected shells of metal oxides, which gives rise to ultralow refractive index slabs upon removal of the organic template. The method herein presented is compatible with the processing techniques employed for other nanomaterials, which allows us to over-come the challenge of integrating ultralow refractive index materials into more complex photonic architectures. As proofs-of-principle of their potential significance in the field of photonics, we show how to obtain (i) a very thin film acting as a highly diffusive random optical medium, which results from the high refractive index contrast between the air-like refractive index film and spherical scatterers dispersed in it, and (ii) a film loaded with nanophosphors displaying enhanced photoluminescence out-coupling, as a result of the reduced light guiding losses achieved by the low dielectric contrast between the host of the emitters and the surrounding environment., This project received funding from the Spanish Ministry of Science and Innovation under grant PID2020-116593RB-I00, funded by MCIN/AEI/10.13039/501100011033, the Junta de Andalucía under grant P18-RT-2291 (FEDER/UE), and the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Programme (NANO-PHOM, grant agreement no. 715832)., Figure 2: - Data_2d_RT_exp_1cy.txt - Data_2d_RT_exp_2cy.txt - Data_2d_RT_exp_3cy.txt - Data_2d_RT_the_1cy.txt - Data_2d_RT_the_2cy.txt - Data_2d_RT_the_3cy.txt - Data_2e_nk_1cy.txt - Data_2e_nk_2cy.txt - Data_2e_nk_3cy.txt - Data_2f_1cy.txt - Data_2f_2cy.txt - Data_2f_3cy.txt - Data_2f_glass.txt Figure 3: - Data_3d_r_146nm.txt - Data_3d_r_188nm.txt - Data_3d_r_225nm.txt - Data_3d_r_250nm.txt - Data_3e_r_146nm.txt - Data_3e_r_146nm_air.txt - Data_3e_r_188nm.txt - Data_3e_r_188nm_air.txt - Data_3e_r_225nm.txt - Data_3e_r_225nm_air.txt - Data_3e_r_250nm.txt - Data_3e_r_250nm_air.txt Figure 4: - Data_4c_corrected_PL.txt - Data_4d_theoretical_outcouplig_versus_refractive_index.txt, Peer reviewed

Table S1: Results obtained for the search of polypyrimidine sequences in the SARS-CoV-2 genome. Table S2: Sequences used for the biophysical studies. Table S3: Oligonucleotides used in the thermal lateral flow device experiments. Table S4: Apparent dissociation constants calculated in the PAGE binding assays. Table S5: Melting temperatures determined by multivariate analysis of CD melting experiments. Figure S1: Design of each antiparallel clamp studied with its corresponding target. Figure S2: 8 % polyacrylamide gel electrophoresis binding assays for all the studied sequences. Figure S3: CD spectra of the mixture 1:1 PPRH:target, mixture 1:1 Compl:target and PPRH of CC2, CC3, CC4 and CC5 sequences recorded every 5 ºC. Figure S4: CD-monitored melting experiments at 270 or 210 nm. Figure S5: Pure CD spectra and distribution diagram of the concentration of species calculated with multivariate analysis from the CD melting experiments., Peer reviewed

Simulated PXRD patterns and supercages of the six different structures; 13C, 27Al, 29Si, and 1H–29Si CP MAS NMR spectra; STEM images of the PST-34 intergrowths; deconstructive analysis for sod and can cage layers and SSF PerBU; four hypothetical structures built from different layers’ coupling; crystallographic information and fractional coordinates of the hypothetical structures; framework energy and LID calculation results; and physical properties and crystallographic information on zeolite structures with compatible PerBUs., Peer reviewed

Experimental techniques, synthetic procedures, chemical characterization data, liquid crystalline properties, FTIR studies, CD studies, electrochemical properties, charge mobility measurements, and NMR studies., Peer reviewed

[Descripción de los métodos utilizados para la recopilación/generación de datos] Con el fin de evaluar el impacto del evento y analizar la percepción pública de la investigación y los investigadores, se han tenido en cuenta indicadores tanto cuantitativos como cualitativos. Para ello, cada institución ha recopilado datos en las diferentes actividades realizadas durante la Noche de los Investigador@s. Los datos se recopilaron in situ mediante observación y un breve cuestionario entregado a los participantes en una tarjeta. Estas tarjetas contenían preguntas sobre el sexo, la edad, el grado de satisfacción con la actividad a la que asistían y el conocimiento adquirido. La tarjeta también solicitó una dirección de correo electrónico para enviar un cuestionario digital a los asistentes. Además de los datos antes mencionados, también se ha utilizado un instrumento de medición en forma de cuestionario, con el objetivo de mejorar la planificación y el control del impacto general de la Noche de los Investigadores. Como en años anteriores, utilizaremos distintos medios para recopilar estos cuestionarios: • Envío de un cuestionario digital a los asistentes que proporcionaron una dirección de correo electrónico en la tarjeta entregada durante las diferentes actividades. • Los cuestionarios digitales enviados a los asistentes que se habían registrado previamente para participar en ciertas actividades, enviados a las direcciones de correo electrónico proporcionadas en el momento del registro. • La cumplimentación del cuestionario in situ después de la participación de alguna de las actividades. Este cuestionario de evaluación para los asistentes a la Noche de l@s Investigador@s tiene como objetivo medir el nivel de satisfacción de los visitantes con las diferentes actividades a las que asistieron. Además del cuestionario dirigido a los asistentes, también se consideró necesario utilizar un cuestionario dirigido a las personas que han realizado las actividades (investigadores, técnicos, organizadores, estudiantes …). En concreto, nos interesa conocer su punto de vista para mejorar la planificación del evento en los próximos años. El cuestionario dirigido a los investigadores y organizadores del evento incluye varios temas: • Variables sociodemográficas: edad, sexo, perfil, área de conocimiento, tipo de afiliación a la institución, institución a la que pertenece. • Aspectos relacionados con su participación en la actividad: participación en ediciones anteriores de la Noche de l@s Investigador@s, participación en actividades de divulgación científicas, sugerencias de mejoras... • Opiniones sobre la Noche de l@s investigador@s y sus actividades: nivel de satisfacción, evaluación de diferentes aspectos de las actividades en las que participaron, expectativa de participación futura... [Modalidades de tratamiento de los datos] La grabación de datos es automática. En la depuración de los datos se han eliminado los casos que no habían cumplimentado el 75% del cuestionario, los casos con una duración de cumplimentación inferior a 2 minutos, los casos cumplimentados fuera Andalucía, Ceuta y Melilla. También se han eliminado los casos de participantes menores de 14 años en cumplimiento de la Ley 3/2018, de 5 de diciembre, de Protección de Datos Personales y garantía de los derechos digitales. El libro de códigos está disponible en español y en traducción al inglés., Proyecto financiado por el Programa Marco de Investigación Horizon Europe de la Comisión Europea, en el marco de las acciones Marie Sktodowska-Curie., 1. Lista de archivos: - THE NIGHT 2019 Readme_EN.pdf - THE NIGHT 2019 Readme_SP.pdf A) Archivos para el dataset de Asistentes: - THE NIGHT 2019 (Attendees)_Data file.csv - THE NIGHT 2019 (Attendees)_Data file.sav - THE NIGHT 2019 (Attendees)_Codebook_EN.pdf - THE NIGHT 2019 (Attendees)_Codebook_SP.pdf - THE NIGHT 2019 (Attendees)_Questionnaire.pdf B) Archivos para el dataset de Investigadores - THE NIGHT 2019 (Researchers)_Data file.csv - THE NIGHT 2019 (Researchers)_Data file.sav - THE NIGHT 2019 (Researchers)_Codebook_EN.pdf - THE NIGHT 2019 (Researchers)_Codebook_SP.pdf - THE NIGHT 2019 (Researchers)_Questionnaire.pdf, Peer reviewed

Figure S1. XRD of CA-MPA sample before (green) and after (light blue) washing with H2O. Figure S2. ATR-FTIR of (a) CA-L samples and (b) C-L samples. Figure S3. (a) Scanning Electron Microscopy SEM images of samples. Magnification x20000 for all samples. Scale is 4 µm for all images. (b) Transmission Electron Microscopy (TEM) images of C1400 and C-MPA. Figure S4. O 1s XPS peak fitting of C1400, CA-L and C-L. Figure S5. Coulombic efficiency vs cycle number at C/10 of (a) CA-L and (b) C-L samples. Figure S6. Galvanostatic cycling at 1C of C1400, (a) CA-L and (b) C-L. First 5 cycles are performed at C/10 to ensure an adequate SEI formation followed by 95 cycles at 1C. Figure S7. Comparison of differential capacity curve of the 1st cycle of C1400 with 1M NaPF6 in EC:DMC+FEC electrolyte (black) and without the FEC additive (orange). Scale has been adjusted from 0.4V to 1.25V vs. Na/Na+ for better comparison of the peaks. Figure S8. Differential Capacity vs. Voltage first cycle 0 – 2V vs. Na/Na+ region of (c) CA-L and (d) C-L. Figure S9. Charge-discharge curve in the 100th cycle at C/10 of (a) CA-L and (d) C-L samples. Adsorption/intercalation/pore filling contributions to total discharge capacity of 100th cycle of (b) CA-L at C/10, (e) C-L at C/10 and (c) CA-L at 1C and (f) C-L at 1C. Figure S10. GITT profiles of C1400 and C-L samples for (a) discharge and (b) charge with 30 minutes of applied current at C/10 and 2h of relaxation time. Figure S11. C-rate performance of C1400 and C-L samples. Figure S12. Electrochemical Impedance Spectroscopy (EIS) of C1400 and C-L half-cells after the C-rate performance cycling. Frequency ranged from 100kHz to 0.01 Hz. Inset shows the equivalent circuit model. Figure S13. XPS fitting of (a) C 1s (b) O 1s and (c) F 1s ex situ spectra of CA-L samples after one charge-discharge cycle at C/10. Figure S14. ATR-FTIR of Vulcan and Vulcan treated samples, V-MPA and V-EDT. Figure S15. TGA curves performed under N2 of Vulcan and Vulcan treated samples, V-MPA and V-EDT. Figure S16. GITT profiles of Vulcan and V-MPA for (a) discharge and (b) charge with 30 minutes applied current at C/10 (0.03 A·g-1) and 2h of relaxation time. Na-ion apparent diffusion coefficients calculated from the corresponding profiles for (c) discharge and (d) charge. Table S1. EDX quantification of the surface-treated samples. Table S2. N2 adsorption results of C1400 and C-L. Table S3. Resistance values extracted from the EIS curves after fitting the circuit model. Table S4. XPS element quantification of C1400 and surface-treated samples after the first discharge-charge cycle at C/10. Table S5. SEI composition summary from ex-situ XPS analysis after the first cycle at C/10 from CA-L samples. Discharge capacities correspond to the 100th cycle of the galvanostatic cycling at C/10. Table S6. N2 adsorption results for Vulcan and V-MPA., Peer reviewed