BUSCADOR RECOLECTA

[Description of methods used for collection/generation of data] Refer to Methods section in Fuertes-Recuero et al. (2024) https://doi.org/10.1007/s10336-023-02090-8, [Methods for processing the data] Refer to Methods section in Fuertes-Recuero et al. (2024) https://doi.org/10.1007/s10336-023-02090-8, complete_dataset_Fuertes_Recuero_etal, Peer reviewed

Under a creative commons license BY 4.0., Fig. A.1. TEM images of the AgNWs used. A few nm thick polyvinylpyrrolidone (PVP) layer coating is observed; Fig. A.2. Root mean square roughness (Rq) values of PET supports measured from AFM analysis as a function of PET hydrolysis treatment duration; Fig. A.3. SEM micrographs of AgNW/tectomer electrodes on glass, irradiated with different laser beam intensities, showing the removal of AgNWs (3 A), no removal of AgNWs nor tectomer (3.5 A), and removal of both AgNWs and tectomer (5 A)., Peer reviewed

Under a Creative Commons license BY 3.0.-- Force Field Molecular Dynamics Simulations: For all simulations, pressure was controlled using the Berendsen barostat with a time constant of 1.0 ps and compressibility of 4.5x10-5 bar-1.12 Temperature was controlled using the Nosé-Hoover thermostat with a time constant of 0.2 ps.13, 14 Coloumbic and van der Waals cut-offs of 1.6 nm were used and long range electrostatics were calculated using the Particle-mesh Ewald method.15, 16 A timestep of 1 fs was used. Simulated Annealing protocol: Several simulated annealing protocols were trialled with longer quenching times, and lower top temperatures. Here, we failed to see a convergence of the radial distribution functions (RDFs) and therefore, the structuring. This was particularly when the radial distribution functions of Co- (solvent atom) were constructed which showed that the cobalt coordination environment could get easily trapped in an energy minima which could not be recovered after another cycle of heating and cooling. The SA protocol that showed the least variations in the RDFs was used for further annealing. This involved heating the system up from 300 K to 1200 K in 200 ps, keeping the temperature at 1200 K for 3 ns and cooling down to 300 K in 6 ns. After this, a 300 ps simulation under a constant number, volume and temperature ensemble (NVT) was run at 300 K during which the RDFs for cycles were recorded. Production runs: For our production runs, three representative states were taken from each simulated annealing cycle. Trajectories were visualised using Visual Molecular Dynamics (VMD).17 RDFs were calculated using the gmx rdf utility. Analysis of coordination numbers and H-bonding was done using in-house python codes which utilised MDAnalysis. H-bonding was calculated by using a cut-off of donor oxygenacceptor oxygen distance of 3 Å and an angle cut-off of acceptor oxygen-donor oxygen-hydrogen of 30o or less. CN histograms for the first-shell used atom-atom cut-offs for Co-Cl, Co-O(EG), Co-NA, Co-Ow and Co-O(SO4) using the distance at which the respective RDFs were at a minimum after the initial peak. Second-shell CN was calculated using cut-offs from the minimum after the first peak to the minimum after the second peak in the RDFs., Figure S1: UV-vis spectra of 0.1 mol L-1 CoCl2.6H2O and CoSO4.7H2O in EG:ChCl (4.5:1).; EPR spectroscopy: Figure S2; FTIR spectroscopy: Figures S3, S4; H NMR Spectroscopy: Figures S5, S6, S7; Further details on Force Field Molecular Dynamics Simulations: Simulated Annealing protocol, Production runs: Table S1; AIMD system construction: Table S2, Figure S8, S9, S10, S11, S12., Peer reviewed

European Union Next Generation EU/PRTR (Margarita Salas Grant for the training of young doctors). Ministry of Universities of Spain. Junta de Castilla y León MCIN/AEI/ 10.13039/501100011033 ERDF A way of making Europe, Peer reviewed

Under a Creative Commons BY-NC-ND 4.0 license., GC/MS chromatogram for the oil at 400-450 °C.-- SEM micrographs and EDS analysis for WTBs..-- SEM micrographs and EDS analysis for the RFs resulting from pyrolysis.-- SEM micrographs and EDS analysis for the RFs resulting from pyrolysis + oxidation (both in fixed-bed)., The authors thank the Regional Government of Aragon (DGA) for the support provided under the research group support program and MINECO for their financial support (Project PID2021–123759OB-I00 and Project TED2021–130093B-C21). Authors also thank CSIC for the interdisciplinary thematic platforms SusPlast and SosEcoCir., Peer reviewed

High-energetic materials belong to two main classes: propellants and explosives. The still rather unexplored family of 1,3,5,2,4,6-trioxatriazinanes, NOR, has a representative of each class. We have selected three compounds, R = H, R = CH and R = NO, this last compound being known as TNTOTA, “trinitro-trioxa-triazinane”. Of these compounds we have studied the conformational analysis, the nitrogen inversion, the heats of formation, and the dissociation reaction into the three monomers. In addition, the corresponding 1,3,2,4-dioxadiazetidines (NOR) have also been studied., This work was carried out with financial support from the Ministerio de Ciencia, Innovación y Universidades (PID2021- 125207NB C32). Thanks are also given to the CTI (CSIC) for their continued computational support., Peer reviewed

Deposited on :2023-06-13.-- The following versions of software and data were used in the production of this report: MolProbity : 4.02b-467 Mogul : 1.8.4, CSD as541be (2020) Xtriage (Phenix) : 1.13 EDS : 2.37.1 Percentile statistics : 20191225.v01 (using entries in the PDB archive December 25th 2019) Refmac : 5.8.0158 CCP4 : 7.0.044 (Gargrove) Ideal geometry (proteins) : Engh & Huber (2001) Ideal geometry (DNA, RNA) : Parkinson et al. (1996) Validation Pipeline (wwPDB-VP) : 2.37.1.-- Under a Creative Commons Public Domain zero 1.0., Classification: TRANSFERASE Organism(s): Aspergillus fumigatus Af293, Vicugna pacos Expression System: Komagataella pastoris, Escherichia coli Mutation(s): No Biological assembly 1 assigned by authors. Biological Assembly Evidence: gel filtration Total Structure Weight: 131.93 kDa Atom Count: 9,781 Modelled Residue Count: 1,141 Deposited Residue Count: 1,164 Unique protein chains: 2.--, 1 Overall quality at a glance.-- 2 Entry composition.-- 3 Residue-property plots.-- 4 Data and refinement statistics.-- 5 Model quality: 5.1 Standard geometry. 5.2 Too-close contacts. 5.3 Torsion angles: 5.3.1 Protein backbone. 5.3.2 Protein sidechains. 5.3.3 RNA. 5.4 Non-standard residues in protein, DNA, RNA chains. 5.5 Carbohydrates. 5.6 Ligand geometry. 5.7 Other polymers. 5.8 Polymer linkage issues.-- 6 Fit of model and data: 6.1 Protein, DNA and RNA chains. 6.3 Carbohydrates. 6.4 Ligands. 6.5 Other polymers., Ministerio de Ciencia e Innovacion (MCIN), Peer reviewed

Under a Creative Commons License BY 3.0., Vídeo mp4 of pieces of polymers after adsorbing metal irons. Stripping with water. Speed x25. Total real time 5 minutes.-- Table S1. Polymer compositions used in this work, describing the HBA and HBD used as well as the HBA:HBD molar ratio of each component.-- Figure S1. Schematic representation of the interaction between the HBA (METAC) and HBD of the monomer through hydrogen bonding of chloride of METAC and the OH-moiety of HBD, resulting in an ionic polymer after photopolymerization. In this case PCA is used as an example of HBD, although the same logic applied to the other polymers used in this work.-- Figure S2. FTIR spectra of the monomers (bottom spectra), i.e. mixtures of METAC and hydroxylated solvents in a 1:2 molar ratio, and after their photopolymerization (poly, top spectra), with highlighted bands related to the polymerization process. The represented polymers are polyMETAC:Gly (a), polyMETAC:EG (b), polyMETAC:BdOH (c) and polyMETAC:BuOH (d).-- Figure S3. FTIR spectra of each monomer component, i.e. METAC or an hydroxylated solvent, and after mixing both components in a 1:2 molar ratio (METAC:hydroxylated solvent).--Figure S4. polyMETAC:Gly, polyMETAC:EG, polyMETAC:BdOH, polyMETAC:BuOH, polyMETAC:TA and polyMETAC:PGA polymers after preliminary metal absorption assays – 48 h contact with either 50 mM CoCl2∙6H2O (a) or 50 mM NiCl2∙6H2O (b) in aqueous solution (top) or 6 M HCl (bottom).-- Figure S5. a) UV-Vis spectra of mixed CoCl2∙6H2O and NiCl2∙6H2O dissolved in either aqueous solution (aq) or in 6 M HCl (HCl), showing both Co and Ni species showed in the individual metal solutions. b,c) polyMETAC:Gly, polyMETAC:EG, polyMETAC:BdOH and polyMETAC:BuOH polymers after preliminary metal absorption assays – 48 h contact with 50 mM CoCl2∙6H2O and 50 mM NiCl2∙6H2O in either aqueous (b) or in 6 M HCl (c) solution.-- Table S2. Fraction of carbon, hydrogen and nitrogen from CHN elemental analysis of selected polymers following metal uptake process in mixed Co-Ni solutions in 6 M HCl. The absorption capacity qe was used to determine the nitrogen/absorbed metal ratios for discussion of the effect of the trimethylammonium moiety of METAC in the overall absorption capacity of the polymers.-- Figure S6. 13C-NMR spectra of remaining media after 48 h contact time of the polymers polyMETAC:Gly (a), polyMETAC:EG (b), polyMETAC:BdOH (c) and polyMETAC:BuOH (d) with 6 M HCl media. All samples were diluted in D2O in the same ratios prior to analysis.-- Figure S7. 13C-NMR spectra of remaining media after 48 h contact time of polyMETAC:TA with 6 M HCl media. The samples were diluted in D2O in the same ratios prior to analysis..-- Figure S8. FTIR spectra of polyMETAC:TA before (top) and after (bottom) metal uptake, suggesting the maintenance of the polymeric structure.-- Figure S9. Swelling (%) of METAC:alcohol polymers after contact for 48 h with a mixture of Co and Ni, using 50 mM of each metal in 6 M HCl solutions and after a pre-equilibration step using 6 M HCl.-- Figure S10. a) Absorption capacity of polyMETAC:EG in each of the five cycles after contacting a 50 mM CoCl2∙6H2O and NiCl2∙6H2O solution in 6 M HCl. b) Progression of the swelling degree of the METAC:EG polymers in each cycle, either after absorption of the metals or after each of the three water washes carried out in each cycle.-- Figure S11. a) Absorption capacity of polyMETAC:TA in each of the five cycles after contacting a 50 mM CoCl2∙6H2O and NiCl2∙6H2O solution in 6 M HCl. b) Progression of the swelling degree of the METAC:TA polymers in each cycle, either after absorption of the metals or after each of the three water washes carried out in each cycle. Three different scenarios are shown, depending on the metal solution that was used during absorption, either individual 50 mM CoCl2∙6H2O (Co,black square), individual 50 mM NiCl2∙6H2O (Ni, red circle) or a mixture of both (Co + Ni, blue triangle)., Peer reviewed

Under a Creative Commons license BY-NC 3.0., 1. Materials and Chemicals 2. Synthesis of Compounds 3. Electrochemical Measurements 4. Determination of the affinity constant of L1 for Ca+2 5. DFT calculations.-- The materials used in this work for synthesis were purchased from BLD pharm and Merck and used as received. Proton nuclear magnetic resonance (1H NMR) and carbon nuclear magnetic resonance (13C NMR) spectra were obtained on Bruker AVANCE III HD 400 Nuclear Magnetic Resonance spectrometer and were referenced relating to residual proton resonances in CDCl3 (at d 7.26 ppm and 77.23 ppm). The electrochemical behaviors of the different species were evaluated using cyclic voltammetry (CV) with an electrochemical workstation Autolab MSTAT204 potentiostat/galvanostat (Metrohm). The measurements were performed in a solution containing 0.1 M tetrabutylammonium hexaflorophosphate (TBAPF) as the supporting electrolyte. A three-electrode conformation with a Glassy Carbon as a working electrode, platinum wire as auxiliary electrode and silver wire as pseudoreference electrode were used. The sample was degassed with nitrogen gas 10 min prior to the scan. After the measurement, ferrocene was added to the sample solution, and CV measurement was performed to confirm the electrode potential., Peer reviewed

Nucleotide sequences of the elements used in this work (Table S1); information about virus evolution (Figure S1); viral sequence alignments from patient samples (Figure S3); and additional experimental results (Figures S2 and S4)., Peer reviewed