On the H-2 interactions with transition metal adatoms supported on graphene: a systematic density functional study

The attachment of H-2 to the full set of transition metal (TM) adatoms supported on graphene is studied by using density functional theory. Methodology validation calculations on the interactions of H-2 with benzene and graphene show that any of the vdW corrections under study, the Grimme D2, D3, D3 with Becke-Jonson damping (D3BJ), and Tkatchenko-Scheffler methods, applied on the PBE functional, are similarly accurate in describing such subtle interactions, with an accuracy of almost 2 kJ mol(-1) compared to experiments. The PBE-D3 results show that H-2 physisorbs on especially stable d(5) or d(10) TMs. In other 5d metals, and the rightmost 3d and 4d ones, H-2 dissociates, and only for Y, Mn, Fe, and Zr the H-2 binds strongly enough for its storage in the so-called Kubas mode, where the H-2 bond is sensibly elongated. Other metals (Co, Ni, Ru, Rh and Pd) feature also an elongated Kubas mode, interesting as well for H-2 storage. Sc and Ti display a Kubas modes especially suited, given their lightness, for meeting the gravimetric requirements. The H-2 interactions with TM adatoms imply a TM -> H-2 charge transfer, although the magnetic moment of the system tends to remain intact, except for the early 5d TMs, where the unpaired electron transfer seems to be associated with the H-2 bond breakage

Estudi, descripció i anàlisi de la transició d'una terminal de contenidors convencional a una terminal semiautomatitzada

Anàlisis sobre com es va realitzar la transició de l´antiga terminal de contenidors tercat a la nova terminal best, passos fets per el trasllat d´una terminal convencional a una de semiautomàtica

Polioxometalatos con metales nobles y su uso como fármacos antitumorales y contra la resistencia bacteriana a los antibióticos

Los polioxometalatos son moléculas aniónicas complejas que contienen metales de transición y gran cantidad de oxígeno. Se han usado compuestos que contienen vanadio en ensayos in vitro para el estudio de su efectividad como tratamientos antibacterianos y antitumorales. Por otro lado, se han observado potenciales aplicaciones industriales para una nueva forma de polioxometalatos con metales nobles, particularmente la plata; no obstante, no se han estudiado todavía su uso en el campo de la biomedicina. En este trabajo se ha estudiado in silico la actividad fosfoesterasa de moléculas de polioxoaurato mediante Teoría del Funcional de la Densidad. Para ello se han utilizado sistemas que contienen polioxoauratos de arsénico y fósforo junto con la molécula modelo p- nitrofenilfosfato (pNPP) para el estudio de la hidrólisis del enlace fosfoéster y se han comparado sus respectivos perfiles de energía libre de Gibbs con los perfíles energéticos obtenidos para el proceso de hidrólisis del pNPP sin catalizar.<br /

A review of self-seeded germanium nanowires: synthesis, growth mechanisms and potential applications

Ge nanowires are playing a big role in the development of new functional microelectronic modules, such as gate-all-around field-effect transistor devices, on-chip lasers and photodetectors. The widely used three-phase bottom-up growth method utilising a foreign catalyst metal or metalloid is by far the most popular for Ge nanowire growth. However, to fully utilise the potential of Ge nanowires, it is important to explore and understand alternative and functional growth paradigms such as self-seeded nanowire growth, where nanowire growth is usually directed by the in situ-formed catalysts of the growth material, i.e., Ge in this case. Additionally, it is important to understand how the self-seeded nanowires can benefit the device application of nanomaterials as the additional metal seeding can influence electron and phonon transport, and the electronic band structure in the nanomaterials. Here, we review recent advances in the growth and application of self-seeded Ge and Ge-based binary alloy (GeSn) nanowires. Different fabrication methods for growing self-seeded Ge nanowires are delineated and correlated with metal seeded growth. This review also highlights the requirement and advantage of self-seeded growth approach for Ge nanomaterials in the potential applications in energy storage and nanoelectronic device

Co-occurrence of mutations in NF1 and other susceptibility genes in pheochromocytoma and paraganglioma

Co-occurrent mutations; Germline mutation; PheochromocytomaMutaciones concurrentes; Mutación de la línea germinal; FeocromocitomaMutacions concurrents; Mutació de la línia germinal; FeocromocitomaIntroduction: The percentage of patients diagnosed with pheochromocytoma and paraganglioma (altogether PPGL) carrying known germline mutations in one of the over fifteen susceptibility genes identified to date has dramatically increased during the last two decades, accounting for up to 35-40% of PPGL patients. Moreover, the application of NGS to the diagnosis of PPGL detects unexpected co-occurrences of pathogenic allelic variants in different susceptibility genes. Methods: Herein we uncover several cases with dual mutations in NF1 and other PPGL genes by targeted sequencing. We studied the molecular characteristics of the tumours with co-occurrent mutations, using omic tools to gain insight into the role of these events in tumour development. Results: Amongst 23 patients carrying germline NF1 mutations, targeted sequencing revealed additional pathogenic germline variants in DLST (n=1) and MDH2 (n=2), and two somatic mutations in H3-3A and PRKAR1A. Three additional patients, with somatic mutations in NF1 were found carrying germline pathogenic mutations in SDHB or DLST, and a somatic truncating mutation in ATRX. Two of the cases with dual germline mutations showed multiple pheochromocytomas or extra-adrenal paragangliomas - an extremely rare clinical finding in NF1 patients. Transcriptional and methylation profiling and metabolite assessment showed an “intermediate signature” to suggest that both variants had a pathological role in tumour development. Discussion: In conclusion, mutations affecting genes involved in different pathways (pseudohypoxic and receptor tyrosine kinase signalling) co-occurring in the same patient could provide a selective advantage for the development of PPGL, and explain the variable expressivity and incomplete penetrance observed in some patients.This work was supported by the Instituto de Salud Carlos III (ISCIII), through the “Acción Estratégica en Salud” (AES) (projects PI18/00454 to AC and PI20/01169 to MR), cofounded by the European Regional Development Fund (ERDF). SM was supported by the Spanish Ministry of Science, Innovation and Universities “Formación del Profesorado Universitario— FPU” fellowship with ID number FPU19/04940

Evolución temporal de la vegetación de ribera restaurada en tramos medios del río Ebro y tres de sus afluentes

Tras haber pasado un periodo de tiempo lo suficientemente amplio para estudiar la evolución de las restauraciones de riberas realizadas en la depresión del Ebro, más concretamente en los ríos Ebro, Flumen y Gállego y en el Sistema Ibérico en el río Piedra, el presente Trabajo Fin de Grado se centra en la evaluación temporal de vegetación de estas restauraciones ecológicas. El primer aspecto a determinar fue la cobertura vegetal, para ello se obtuvieron las abundancias de todas las especies presentes en el estudio. En cuanto a la evolución temporal de dicha cobertura se obtuvo que las actuaciones más modernas son las que mayor cobertura presentan, por lo que se puede concluir que el motivo del aumento es la intensificación de las plantaciones arbóreas en estos años. En cuanto a los tratamientos que mayor cobertura permiten son, en primer lugar, Construcción con plantación (CP) en zonas de playa y en segundo lugar Sustitución con plantación (SP), motivado también por la intensificación de las plantaciones. Seguidamente con el objetivo de conocer la diversidad de especies se determinaron las densidades específicas de éstas. Una vez obtenidos estos parámetros se clasificaron según su fecha de actuación y se obtuvo que las especies en plantaciones más antiguas alcanzan mayores densidades específicas que en las más modernas, aunque tampoco muy superiores gracias a la intensificación de las plantaciones arbóreas en las más modernas. Por otra parte los tratamientos que más diversidad permiten son los de sustitución con plantación y los de construcción con plantación también gracias a la intensificación de las plantaciones arbóreas. Como último punto, indicar que las especies presentes en las zonas estudiadas se corresponden a las expuestas por modelos teóricos tanto de zonación transversal como de evolución temporal expuestos por González M., García de Jalón D., y García de Jalón D., respectivamente

A protocol for wide-scope non-target analysis of contaminants in small amounts of biota using bead beating tissuelyser extraction and LC-HRMS

This work describes a robust and powerful method for wide-scope target and non-target analysis of xenobiotics in biota samples based on bead beating tissuelyser extraction, solid phase extraction (SPE) clean-up and further detection by liquid chromatography coupled to high resolution mass spectrometry (LC-HRMS). Unlike target methodologies, non-target methods usually aim at determining a wide range of still unknown substances with different physicochemical properties. Therefore, losses during the extraction process were minimised. Apart from that, the reduction of possible interferences showed to be necessary to expand the number of compounds that can be detected. This was achieved with an additional SPE clean-up step carried out with mixed-bed multi-layered cartridges. The method was validated with a set of 27 compounds covering a wide range of physicochemical properties, and further applied to the analysis of krill and fish samples. •The bead beating extraction was efficient for a wide range of organic pollutants in small quantities of biota samples. •Multi-layered solid phase extraction clean-up yield a wide xenobiotics coverage reducing matrix effects. •Method validation with 27 compounds led to a suitable method for non-target analysis of organic pollutants in biota.ICRA researchers thank funding from CERCA program. This work has been funded by the Spanish Ministry of Economy and Competitiveness (MINECO): project PLAS-MED (CTM2017-89701-C3-2-R). SRM acknowledges the Ramon y Cajal program (RYC-2014-16707). This project has been funded by the Chilean Antarctic Institute through project RT_12_17. The Chilean Agency for Research and Development through the FONDAP initiative (grant no. 15150003) “Centro de Investigación Dinámica de Ecosistemas Marinos de Altas Latitudes (IDEAL)”; and “Anillos de Investigación en Ciencia Antartica (grant no. ANID-PIA-ACT-INACH Anillo ACT192057). IDAEA researchers acknowledge the Spanish Ministry of Science and Innovation (Severo Ochoa, Project CEX2018-000794-S).Peer reviewe

On the uptake of cationic liposomes by cells: from changes in elasticity to internalization

In this study, we assessed the capacity of a previously reported engineered liposomal formulation, which had been tested against model membranes mimicking the lipid composition of the HeLa plasma membrane, to fuse and function as a nanocarrier in cells. We used atomic force microscopy to observe physicochemical changes on the cell surface and confocal microscopy to determine how the liposomes interact with cell membranes and released their load. In addition, we performed viability assays using methotrexate as an active drug to obtain proof of concept of the formulation´s capacity to function as a drug delivery-system. The interaction of engineered liposomes with living cells corroborates the information obtained using model membranes and supports the capacity of the engineered liposomal formulation to serve as a potential nanocarrier

Electron-Transfer-Induced Side-Chain Cleavage in Tryptophan Facilitated through Potassium-Induced Transition-State Stabilization in the Gas Phase

Fragmentation of transient negative ions of tryptophan molecules formed through electron transfer in collisions with potassium atoms is presented for the first time in the laboratory collision energy range of 20 up to 100 eV. In the unimolecular decomposition process, the dominating side-chain fragmentation channel is assigned to the dehydrogenated indoline anion, in contrast to dissociative electron attachment of free low-energy electrons to tryptophan. The role of the collision complex formed by the potassium cation and tryptophan negative ion in the electron transfer process is significant for the mechanisms that operate at lower collision energies. At those collision times, on the order of a few tens of fs, the collision complex may not only influence the lifetime of the anion but also stabilize specific transition states and thus alter the fragmentation patterns considerably. DFT calculations, at the BHandHLYP/6-311++G(3df,2pd) level of theory, are used to explore potential reaction pathways and the evolvement of the charge distribution along those.F.F.d.S., T.C., and A.R. acknowledge the Portuguese National Funding Agency FCT-MCTES for IF-FCT IF/00380/2014, SFRH/BD/52538/2014, and PD/BD/114449/2016 and together with P.L.-V. the research grants PTDC/FIS-AQM/31215/2017 and PTDC/FIS-AQM/31281/2017. This work was also supported by Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012); UIDB/00068/2020 (CEFITEC) and UIDB/04378/2020 (UCIBIO). M.J.C. and A.G. also thank FCT-MCTES UIDB/04046/2020 and UIDP/04046/2020, and A.G. thanks the SFRH/BPD/89722/2012 grant. G.G. is partially funded by the Spanish Ministerio de Ciencia, Innovacion y Universidades (project no. PID2019-104727RB-C21) and CSIC (Project LINKA20085). O.I. acknowledges the Icelandic Center of Research (RANNIS) and the University of Iceland Research Fund for financial support. The authors thank Ragnar Bjornsson for fruitful discussions while preparing this manuscript.Pre-prin

Evaluación de un estudio empírico-experimental en traductología : el proyecto TRACE

Descripción del sistema de evaluación de la calidad del experimento desarrollado en el marco del Proyecto de investigación TRACE, experimento cuyo objetivo es analizar el impacto de herramientas de traducción asistida en las traducciones. En las páginas siguientes se evalúan las fases de diseño, ejecución y la fase de análisis de los resultados del sistema de evaluación. Los sucesivos y estrictos controles de calidad ejercidos sobre las diferentes etapas y elementos lo hacen especialmente válido y fiableDescription of the quality-assessment system developed within the context of the TRACE research project, the purpose of which is to analyse the impact of computer-assisted translation tools on translations. This paper analyses the design, implementation and analysis phases for the assessment system. The various strict quality-control procedures carried out at each stage of the process and on the various mechanisms make the system particularly valid and reliabl