Resultados de investigación

We have performed Density Functional Theory (DFT) and kinetic calculations to investigate the reconstruction of zigzag graphene edges. Specifically, we focused on the coalescence of reconstructed edge domains (comprising 57 pairs), which leads to the formation of residual topological defects. These defects serve as domain boundaries and we investigate their diffusion behavior to determine the conditions under which complete, defect-free edge reconstruction can be achieved. Using the Nudged Elastic Band (NEB) method [1,2] as implemented in the VASP code [3], we computed the energy barriers for the three final steps of domain coalescence and the diffusion of residual defects. Structure preoptimization was performed using MOPAC2016 [4]. A kinetic model [5], parameterized with the DFT results, was used to describe the time evolution of reconstructed edge domains and residual defects until their annihilation. The provided dataset contains the input and output files for the DFT calculations ("Edge*.tar.gz" and "TS_calc.tar.gz" for transition state energies), alongside output files from the kinetic model simulations conducted at various temperatures ("kinetic_model.tar.gz"). The input parameters for the kinetic model [5] are summarized in the file input_parameters within "kinetic_model.tar.gz". File "PM3_precalculated_structures.zip" contains PM3 preoptimized coordinates of hand-made structures. ZMT files with internal coordinates can be viewed by Hyperchem, GJF files with XYZ coordinates can be viewed by GaussView., Y.G.P. and A.M.P. acknowledge the support by the Russian Science Foundation grant No. 23-42-10010, https://rscf.ru/en/project/23-42-10010/. A.M.P. acknowledges the support by project FFUU-2024-0003 of the Institute of Spectroscopy of the Russian Academy of Sciences, Russia for the results described in Section 3. S.A.V. and N.A.P. acknowledge support by the Belarusian National Research Program ``Convergence-2030''. IL acknowledges support from the EuroHPC JU under the MAX (Materials design at the Exascale) project (grant no. 101093374), and from the Spanish MCIN/AEI/10.13039/501100011033 and the European Union NextGenerationEU/PRTR through grant no. PCI2022-134972-2. ICN2 is supported by the CERCA programme (Generalitat de Catalunya) and the Severo Ochoa Centres of Excellence programme (grant no. CEX2021-001214-S), funded by MCIN/AEI/10.13039/501100011033., With funding from the Spanish government through the "Severo Ochoa Centre of Excelence" accreditation (CEX2021-001214-S), Peer reviewed

File SupplementaryData1 contains raw data consisting of numbers counted of protein coated latex beads interacting with human endothelial and epithelial cells. Corresponding to: Figure 4: rIdeC-coated beads interact with endothelial and epithelial cells in an RGD dependent manner., File SupplementaryData2 contains raw data consisting of numbers counted of protein coated latex beads interacting with MEF cells. Corresponding to Figure 5: Expression of integrin 𝜶V𝛽3 facilitates increased interaction of rIdeC-coated beads with MEF cells., File SupplementaryData3 contains raw data consisting of bacterial cell counts of WT and mutant bacteria interacting with human epithelial cells. Corresponding to Figure 6: Function of IdeC in bacterial adhesion and invasion to A549 cells., Peer reviewed

Alicia Gutiérrez, Susana Cofrades, Arancha Saiz and María Dolores Álvarez Bigels (BGs) were formulated using gelatin (GA) or gellan gum (GG) hydrogels (HGs) and beeswax‑structured oleogels (OGs), incorporating inositol‑rich (I‑CFE) and polyphe-nol‑rich (P‑CFE) carob fruit extracts into the HG and OG phases. The effects of composi-tion on their rheological, textural, thermal, color and physical stability properties were evaluated at HG/OG ratios of 70/30, 60/40 and 50/50. GG‑based BGs formed rigid, coher-ent and crystal‑reinforced networks, showing the highest oscillatory stiffness and complex viscosity. GA‑based BGs developed softer, more deformable and viscous structures, with mechanical behavior strongly governed by damping and water content. Increasing OG reinforced GG BGs through beeswax crystal integration, whereas in GA it increased oscil-latory stiffness but weakened the cohesive, viscous and recoverable character of the pro-tein network. CATPCA revealed two mechanical domains: a GA‑associated regime dom-inated by viscosity, penetration resistance and loss factor (tan δ), and a GG‑associated re-gime governed by elastic stiffness. Correlations confirmed tan δmax as a marker of structur-al fragility in GA, while stiffness parameters dominated GG behavior. Melting points re-mained within 53–54 °C, and all BGs showed excellent physical stability. Overall, GA and GG provide complementary design spaces, offering a mechanistic basis for the rational design of BGs with controlled structural and functional properties., Peer reviewed

“Production and characterization of deuterated bacterial nanocellulose“ CSIC digital repository collects the data published in RSC Applied Polymers in 2026 with the title “Engineering Deuterated Bacterial Cellulose via Biosynthesis for Neutron Applications” in accordance with the data availability statement of the journal. The project aimed to produce deuterated bacterial nanocellulose (dBNC) using the “film to film” protocol to reduce time and costs. The second objective was to characterize the deuterated bacterial nanocellulose films using various physicochemical techniques (FTIR, NIR, Raman, and SR-µFTIR). These techniques demonstrated the homogeneous incorporation of deuterium into the chemical structure of bacterial nanocellulose (BNC). Finally, natural and deuterated BNC were irradiated with neutrons to determine whether neutrons interact differently with deuterated BNC, paving the way for future applications of dBNC in neutron-based technologies. The data in this repository support the results presented in the publication and are organized in order of appearance: 1.-Film to Film protocol for bacterial cellulose deuteration. It summarizes the materials and steps to produce dBNC. 2.-Table1_Absorbance values. Absorbance values at each wavelength, the formula used to calculate, and the ratios (average and standard deviation). 3.-FTIR_Figure2A. FTIR spectra used for the graphic in Figure 2.A. Equipment and conditions are also described. 4. X-Ray_Figure2B. Data, equipment, and conditions for Figure 2B. 5.-NIR spectra_Figure2C. NIR spectra presented in Figure 2.C. The integrity area for each region used to calculate the crystallinity index (CRNIR) is also collected here. 6.-ZetaPotentialData. Measurements were performed to analyze the surface charge of BNC and dBNC fibers. 7.-Figure 3 RamanData. Folder with the data, equipment, and conditions used for the characterization of dBNC. 8.-SR-uFTIR_Figure4. Data, equipment, and conditions for SR-µFTIR data obtained at ALBA Synchrotron. 9.-Figure5. Neutron interaction data. Information about neutrons' interaction with BNC and dBNC, and the simulations performed at the HISPaNoS facility of the National Accelerator Center (CAN) in Sevilla. The data is presented in text files (.txt) and spreadsheets (.csv). We recommend using text editors (such as Notepad, Wordpad), MS Word or Standard PDF viewers for text files. Numerical data is presented in a spreadsheet (.csv), and we recommend using MS Excel software. The methodology is explained in detail in the accompanying publication. The equipment characteristics, software, and measurement conditions are included in each file., SR-µFTIR experiments were performed at the BL01-MIRAS beamline at ALBA Synchrotron with the collaboration of ALBA staff (ID:2020094625). We are grateful to Agustin Mihi (ICMAB-CSIC) for providing access to the spectrometer, supervising the measurements, and guiding in data analysis. This research was supported by the Spanish Ministry of Science and Innovation through the RTI2018-096273-B-I00 and PID2021-122645OB-100 projects, ‘Severo Ochoa’ Program for Center of Excellence in R&D (CEX2019-000917), the Generalitat de Catalunya (2017SGR765 grant). A.M.J. acknowledges the Ph.D. scholarship (FPU18/05190) in the framework of the Biotechnology Ph.D. program of the UAB. A.M.J. and A.L. participate in the Spanish National Research Council (CSIC) interdisciplinary platform for sustainable plastics towards a circular economy (SusPlast), the Aerogels COST ACTION (CA 18125), the EPNOE network, Conexión Nanomedicina del CSIC, and Red Nanocare 2.0. M.P. thanks funding from the European Union Horizon 2022 research and innovation program under the Marie Sklodowska-Curie grant agreement N◦ 101106191. C.G. acknowledges the Subvenciones 2022 SUB-08 program from the Spanish Nuclear Safety Council (CSN) and the Spanish government through the ‘María de Maeztu Unit of Excellence’ accreditation (CEX2023-001397-M). Finally, the authors would like to express their gratitude to ICMAB-CSIC and CNA for their technical support., With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2019-000917-S)., "1.-Film to Film protocol for bacterial cellulose deuteration. 2.-Table1_Absorbance values. 3.-FTIR_Figure2A. 4. X-Ray_Figure2B. 5.-NIR spectra_Figure2C. 6.-ZetaPotentialData. 7.-Figure 3 RamanData. 8.-SR-uFTIR_Figure4. 9.-Figure5. Neutron interaction data. ", Peer reviewed

Includes the number of gene copies per mL in influent and effluent wastewater, as well as the number of gene copies per gram of dehydrated and composted sludge. These data are organized by groups of antibiotic families and other determinants of antimicrobial resistance., No

Increasing water extraction and climate change combine to increase the impact of droughts in Mediterranean wetlands. Natural wetlands are being increasingly transformed into artificial wetlands, notably ricefields and aquaculture ponds. Since waterbirds are highly dependent on aquatic resources throughout their life cycles, changes in wetland habitats can significantly affect their use and movements. Studies relying on count data can highlight the importance of artificial wetlands for waterbirds, but analysis of movements using GPS tracking data facilitates a full assessment of their value compared to natural wetlands. We used GPS-tracking to study the habitat use of nesting black-headed gulls, Chroicocephalus ridibundus, in the iconic Doñana wetlands in Spain. In this area, the flooding of remaining natural wetlands has been reduced by overextraction of groundwater and by prolonged drought, whereas adjacent fish ponds have maintained stable water levels. We tagged 65 adults, and studied habitat selection of nesting birds (n = 30 bird-years), combining flooding information from Landsat images with land-use maps. Size of colonies, fledging success and proportion of tagged birds that nested all increased in years of higher rainfall. In the wetter 2024, when flooded natural marshes were available, gull home ranges shifted to include those areas. When away from the nest, fish ponds were the preferred habitat in 2022 and 2023, and natural marshes in 2024. Although ricefields are used by gulls in winter they are almost unused during the nesting period. In the driest year 2022, home range sizes were smallest. But due to successive drought years, availability of freshwater habitats was even lower in 2023, and gulls responded to rainfall events by flying up to 54 km to exploit other, distant, temporarily flooded, agricultural habitats. The importance of artificial wetlands for waterbird conservation can be easily overestimated from count data alone. The value of extensive fish ponds as a breeding habitat depends on maintaining the availability of natural marshes as a foraging habitat. This requires reducing impacts from groundwater extraction. Given recent abandonment of aquaculture, some fish ponds should be restored into natural marshes, This work was funded by the European Union and Agencia Estatal de Investigación (PCI2021-121938/AEI/10.13039/501100011033), in the frame of the collaborative international consortium PAIRWISE financed under the ERA-NET AquaticPollutants Joint Transnational Call (GA N° 869178). This ERA-NET is an integral part of the activities developed by the Water, Oceans and AMR Joint Programming Initiatives. Yingjun Wang was funded by the Chinese Scholarship Council. Víctor Martín-Vélez was also funded with a Margarita Salas grant 2022 from funding Next Generation EU, This work contributes to the Institut de Ciències del Mar "Severo Ochoa Centre of Excellence" accreditation CEX2024-001494-S funded by AEI 10.13039/501100011033 of the Spanish Ministry of Science and Innovation, Peer reviewed

[Links to other publicly accessible locations of the data] This software is also in https://github.com/Batxaco/ocean_variability_clustering_analysis/tree/main, [Description of methods used for collection/generation of data] Described in the file README.pdf, [Methods for processing the data] Described in the file README.pdf, - Agencia Estatal de Investigacion (MCIN/AEI/10.13039/501100011033) under the Maria de Maeztu project CEX2021-001164-M, - Agencia Estatal de Investigacion (MCIN/AEI/10.13039/501100011033) and FEDER "Una manera de hacer Europa" under Project LAMARCA No. PID2021-123352OB-C32., With funding from the Spanish government through the "Maria de Maeztu Centre of Excellence" accreditation (CEX2021-001164-M)., - README.txt: Metadatos del conjunto de datos y descripción general del repositorio. - README.pdf: Detailed technical description of methodology, software functions and data structure - med-cmcc-cur-rean-d_lon-0.5lon2_lat37.6lat40--from1987-01-01to2023-12-31.nc: NetCDF file with Zonal ($u_o$) y meridional ($v_o$) surface horizontal velocity components. - med-cmcc-tem-rean-d_lon-0.5lon2_lat37.6lat40--from1987-01-01to2023-12-31: NetCDF file with Sea Surface Temperature (SST, $\theta_o$). - src/: Root folder with Python source code hierarchically organized for data input, preprocessing, use of clustering algorithms (K-means, SOM, Infomap) and visualization., Peer reviewed

Under a Creative Commons BY-NC 3.0 license., Funding from Spanish MCIN/AEI/10.13039/501100011033 and “ERDF A way of making Europe” under project grants PID2022-139671OB-I00 and PID2023-147116OB-I00, as well as from the Gobierno de Aragón (DGA) under projects in priority lines and of a multidisciplinary nature (project grant PROY_T41_24) and T03_23R (Grupos de Investigación Reconocidos), is acknowledged. A. D.-A and B. L.-B. acknowledges the great momentum, hired under the Generation D initiative, promoted by Red.es, an organisation attached to the Ministry for Digital Transformation and the Civil Service, for the attraction and retention of talent through grants and training contracts, financed by the Recovery, Transformation and Resilience Plan through the European Union's Next Generation funds ID: MMT24-IMSE,CNM-02., Peer reviewed

This deposit provides the SQLite database snapshot corresponding to the first public release of RetroRules (v1, 2019). RetroRules is a curated collection of reaction rules derived from biochemical reactions, generated at multiple rule diameters (promiscuity levels) and optionally encoding stereochemistry. In this version, the database contains 15 tables and ~6 million entries interlinking reactions, reaction rules, metabolites, associated sequences, and a rule score based on biochemical diversity. All methodological details, data provenance, and usage context are described in the associated RetroRules publication, which should be consulted as the primary reference when interpreting or reusing this dataset., Peer reviewed

The Coastal Observation and Forecast System of the Balearic Islands (SOCIB) strongly supports the open access initiative (no payment to publish or read) and uses the Creative Commons Attribution License (CC BY 4.0). The SOCIB Data Repository is an open access repository which means that all content is freely available without charge to the user or his/her institution. Users are allowed to read, download, copy, distribute, search, or use them for any lawful purpose (commercial and non-commercial), without asking prior permission and provided that changes made on original data are indicated and the original data is cited appropriately., El dataset se puede consultar y descargar en el siguiente enlace / The dataset can be viewed and downloaded via the following link https://doi.org/10.25704/s6jb-ck61, Periodic sampling of physicochemical parameters of seawater sampled using multi-parametric probes. These measurements have been taken from the platform "Boya Bahía de Palma" at a depth of approximately 1m. The sampling period is 1 data per hour. The equipment used to take these measurements are a SeaBird SBE37 for the conductivity, temperature and salinity and a YSI 6600 probe for the flurorescence, total dissolved solids, pH, ORP and turbidity., Govern de les Illes Balears, Ministerio de Ciencia, Innovación y Universidades., Peer reviewed