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Iron ilmenene is a new two-dimensional material that has recently been exfoliated from the naturally occurring iron titanate found in ilmenite ore, a material that is abundant on the earth's surface. In this work, we theoretically investigate the structural, electronic and magnetic properties of 2D transition- metal-based ilmenene-like titanates. The study of magnetic order reveals that these ilmenenes usually present intrinsic antiferromagnetic coupling between the 3d magnetic metals decorating both sides of the Ti–O layer. Furthermore, the ilmenenes based on late 3d brass metals, such as CuTiO3 and ZnTiO3, become ferromagnetic and spin compensated, respectively. Our calculations which include spin–orbit coupling reveal that the magnetic ilmenenes have large magnetocrystalline anisotropy energies when the 3d shell departs from being either filled or half-filled, with their spin orientation being out-of-plane for elements below half-filling of 3d states and in-plane above. These interesting magnetic properties of ilmenenes make them useful for future spintronic applications because they could be synthesized as already realized in the iron case. This work has been supported by the Spanish Ministry of Science and Innovation through grants PID2019-105488GB-I00, TED2021-132074B-C32 and PCI2019-103657. We acknowledge nancial support by the European Commission from the MIRACLE (ID 964450), NaturSea-PV (ID 101084348), and NRG- STORAGE project (GA 870114). The Basque Government sup- ported this work through Project No. IT-1569-22. M. A. was supported by the Spanish Ministry of Science and Innovation through the FPI PhD Fellowship BES-2017-079677. R. H. A.-T. acknowledges the postdoctoral contract from the Donostia International Physics Center.

Dopamine replacement therapy reduces most motor and nonmotor features of Parkinson's disease. However, with disease progression, adjustments of dopaminergics and the application of advanced therapies must be considered.To validate the OPTIMIPARK questionnaire as a tool to help clinicians make therapeutic decisions on patients treated with levodopa.We tested a questionnaire including 9 items encompassing motor and nonmotor signs, complications, and disability in a multicenter, observational, cross-sectional study. A neurologist (neurologist 1 [N1]) assessed patients according to regular clinical practice and blinded to the OPTIMIPARK questionnaire score. Therapeutic decisions were classified as "no changes," "adjustment of conventional treatment," and "advanced therapy indicated." External neurologists (neurologist 3 [N3] and neurologist 4 [N4]), who only knew the patient age, years of disease, and current treatment, made their therapeutic decisions based on the OPTIMIPARK score. Concordance between the criterion of the N1 versus the OPTIMIPARK-based N3-N4 consensus was analyzed applying weighted κ. The area under Receiving Operating Characteristic (ROC) curves was calculated for OPTIMIPARK scores.A total of 113 patients with Parkinson's disease were included. The OPTIMIPARK-based decision led to a higher proportion of patients requiring therapeutic modification than N1 assessment (74% vs. 60%;OPTIMIPARK might be more sensitive than regular clinical practice in suggesting the need for a therapeutic change. Furthermore, the low and high scores identify with high accuracy well-adjusted patients and candidates for advanced therapy, respectively.

Graphene flakes acting as photonic nanoantennas may sustain strong electromagnetic field localization and enhancement. To exploit the field enhancement, quantum emitters such as atoms or molecules should be positioned in such close proximity to the flake that electron tunneling might influence the optical and electronic properties of the system. However, tunneling is usually not considered if the optical coupling mechanism between quantum emitters and nanoantennas is at focus. This work presents a framework for describing the electron dynamics in hybrid systems consisting of graphene nanoflakes coupled both electronically and optically to adatoms and subject to external illumination. Our framework combines the single-particle tight-binding approach with a nonlinear master equation formalism that captures both optical and electronic interactions. We apply the framework to demonstrate the impact of electron tunneling between the adatom and the flake on emblematic quantum optical phenomena: degradation of coherent Rabi oscillations and quenching of Purcell spontaneous emission enhancement in two-level adatoms in proximity of triangular graphene nanoflakes., M.K. acknowledges support from the National Science Centre, Poland (Project No. 2016/23/G/ST3/04045). M.P. and K.S. acknowledge support from the National Science Centre, Poland (Project No. 2020/39/I/ST3/00526). M.M.M. acknowledges financial support through the Research Travel Grant by the Karlsruhe House of Young Scientists (KHYS). M.M.M. and C.R. acknowledge support by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) (Project No. 378579271) within Project RO 3640/8-1 and from the VolkswagenStiftung. A.A. acknowledges the Spanish Ministry of Science and Innovation with PID2019-105488GB-I00 and PCI2019-103657, the Basque Government through the University of the Basque Country Project No. IT-1246-19, the European Commission from the NRG-STORAGE Project (No. GA 870114) and H2020-FET OPEN Project MIRACLE (No. GA 964450). A.A. carried this study under the Translacional CommonLaboratory (LTC-Green Concrete).

Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within the Linear Response formalism, the optical absorption spectra are in good agreement with experiments, as well as the direct determination of the exciton binding energies. However, the family of exchange-correlation kernels known as long-range corrected (LRC) kernels that correctly capture excitonic features have difficulties simultaneously producing good-looking spectra and accurate exciton binding energies. More recently, this discrepancy has been partially overcome by a hybrid-TDDFT approach. We show that the key resides in the numerical treatment of the long-range Coulomb singular term. We carefully study the effect of this term, both in the pure-TDDFT and hybrid approach using a Wigner-Seitz truncated kernel. We find that computing this term presents technical difficulties that are hard to overcome in both approaches, and that points to the need for a better description of the electron-hole interaction.

The magneto-optical properties of titanium dioxide systems are related to the presence of impurity states in the band gap due to oxygen vacancies. To understand about the interplay between localized electrons and structural distortions at the vacancy sites and the magneto-optical properties, we employ a self-interaction corrected density functional theory method to calculate bulk and small nanoparticles of rutile, anatase, and brookite titania. Our computations reveal bipolaron configurations associated to an oxygen vacancy with optical transition levels in the band gap. The ground state for these bipolarons is a spin-triplet state in bulk rutile TiO2 and also in the nanoparticles independently of the crystal phase, a result which may support the idea of oxygen vacancies as a source of magnetism in this material. The ground state for bipolarons in bulk anatase TiO2 is however a spin-singlet state, different from the spin-triplet configuration reported in a previous work based on hybrid functionals.

Diarrhea diseases caused by the intestinal protozoan parasite

We present calculations based on density-functional theory with improved exchange-correlation approaches to investigate the electronic structure of [Formula: see text]MnGa magnetic shape memory alloy prototype. We study the effects of hybrid functionals as well as a Hubbard-like correction parameter U on the structural, electronic and magnetic properties of the alloy. We show that the previously successful application of U on Mn should be extended by including U on Ni to describe the d localized electrons more accurately and in better agreement with experiments. The bonding interactions within this intermetallic alloy are analysed including the role of non-transition metal. We found that the strongest and most stabilizing bond is formed between the Ga-Ni pairs due to the delocalized s-s and p-s orbital hybridization. Our findings suggest that minimization of the over-delocalization error introduced by standard semi-local exchange-correlation functionals leads to a better description of the [Formula: see text]MnGa alloy. Furthermore we propose that the experimental total magnetic moment of Ni-Mn-Ga alloys could be increased after carefully selected heat treatment procedures.

In this work, the SOFT.PTML tool has been used to pre-process a ChEMBL dataset of pre-clinical assays of antileishmanial compound candidates. A comparative study of different ML algorithms, such as logistic regression (LOGR), support vector machine (SVM), and random forests (RF), has shown that the IFPTML-LOGR model presents excellent values of specificity and sensitivity (81-98%) in training and validation series. The use of this software has been illustrated with a practical case study focused on a series of 28 derivatives of 2-acylpyrroles 5a,b, obtained through a Pd(II)-catalyzed C-H radical acylation of pyrroles. Their in vitro leishmanicidal activity against visceral (L. donovani) and cutaneous (L. amazonensis) leishmaniasis was evaluated finding that compounds 5bc (IC= 30.87 μM, SI > 10.17) and 5bd (IC= 16.87 μM, SI > 10.67) were approximately 6-fold more selective than the drug of reference (miltefosine) in in vitro assays against L. amazonensis promastigotes. In addition, most of the compounds showed low cytotoxicity, CC> 100 μg/mL in J774 cells. Interestingly, the IFPMTL-LOGR model predicts correctly the relative biological activity of these series of acylpyrroles. A computational high-throughput screening (cHTS) study of 2-acylpyrroles 5a,b has been performed calculating >20,700 activity scores vs a large space of 647 assays involving multiple Leishmania species, cell lines, and potential target proteins. Overall, the study demonstrates that the SOFT.PTML all-in-one strategy is useful to obtain IFPTML models in a friendly interface making the work easier and faster than before. The present work also points to 2-acylpyrroles as new lead compounds worthy of further optimization as antileishmanial hits., Ministerio de Ciencia e Innovación (PID2019-104148GB-I00) and Gobierno Vasco (IT1558-22) are gratefully acknowledged for their financial support. I.B. wishes to thank Fundación Biofísica Bizkaia/Biofisika Bizkaia Fundazioa (FBB) for a postdoctoral grant funded by BERC Basque Government program.

Este artículo se encuentra disponible en la siguiente URL: https://www.mdpi.com/1999-4923/14/9/1822 Este artículo de investigación pertenece a la sección "Nanomedicine and Nanotechnology". Chagas disease (CD) is a parasitic zoonosis endemic in Central and South America affecting nearly 10 million people, with 100 million people at high risk of contracting the disease. Treatment is only effective when received at the early stages of the disease and it involved two drugs (nifurtimox (NFX) and benznidazole (BNZ)). Both treatments require multiple daily administrations of high doses, suffer from variable efficacy and insufficient efficacy in chronic CD, many side effects, and a very long duration of treatment that results in poor compliance, while combined available therapies that lead to reduced duration of treatment are not available and polypharmacy reduces compliance and increases the cost further. Here we present self-nanoemulsified drug delivery systems (SNEDDS) able to produce easily scalable combined formulations of NFX and BNZ that can allow for tailoring of the dose and can be easily converted to oral solid dosage form by impregnation on mesoporous silica particles. SNEDDS demonstrated an enhanced solubilisation capacity for both drugs as demonstrated by flow-through studies and in vitro lipolysis studies. High loading of SNEDDS to Syloid 244 and 3050 silicas (2:1 w/w) allowed clinically translatable amounts of both NFX and BNZ to be loaded. Tablets prepared from NFX-BNZ combined SNEDDS loaded on Syloid 3050 silicas demonstration near complete dissolution in the flow through cell apparatus compared to NFX and BNZ commercial tablets respectively (Lampit® and Rochagan®). NFX-BNZ-SNEDDS demonstrated nanomolar efficacy in epimastigotes and amastigotes of T. cruzi with acceptable selectivity indexes and demonstrated enhanced survival and reduced parasitaemia in acute murine experimental models of CD. Thus, the results presented here illustrate the ability for an easily scalable and personalised combination oral therapy prepared from GRAS excipients, enabling treatment access worldwide for the treatment of CD.

The inclusion of La-Mn vacancies in LaMnO3 nanoparticles leads to a noticeable change in conductivity behavior. The sample retains its overall insulator characteristic, with a typical thermal activation mechanism at high temperatures, but it presents high magnetoconductivity below 200 K. The activation energy decreases linearly with the square of the reduced magnetization and vanishes when the sample is magnetized at saturation. Therefore, it turns out that electron hopping between Mn3+ and Mn4+ largely contributes to the conductivity below the Curie temperature. The influence of the applied magnetic field on conductivity also supports the hypothesis of hopping contribution, and the electric behavior can be explained as being due to an increase in the hopping probability via spin alignment.

The incidence of fungal pulmonary infections is known to be on the increase, and yet there is an alarming gap in terms of marketed antifungal therapies that are available for pulmonary administration. Amphotericin B (AmB) is a highly efficient broad-spectrum antifungal only marketed as an intravenous formulation. Based on the lack of effective antifungal and antiparasitic pulmonary treatments, the aim of this study was to develop a carbohydrate-based AmB dry powder inhaler (DPI) formulation, prepared by spray drying. Amorphous AmB microparticles were developed by combining 39.7% AmB with 39.7% γ-cyclodextrin, 8.1% mannose and 12.5% leucine. An increase in the mannose concentration from 8.1 to 29.8%, led to partial drug crystallisation. Both formulations showed good in vitro lung deposition characteristics (80% FPF< 5 µm and MMAD < 3 µm) at different air flow rates (60 and 30 L/min) when used with a DPI, but also during nebulisation upon reconstitution in water.

The clinical picture of SARS-CoV-2 infection (COVID-19) is characterized in its more severe form, by an acute respiratory failure which can worsen to pneumonia and acute respiratory distress syndrome (ARDS) and get complicated with thrombotic events and heart dysfunction. Therefore, admission to the Intensive Care Unit (ICU) is common. Ultrasound, which has become an everyday tool in the ICU, can be very useful during COVID-19 pandemic, since it provides the clinician with information which can be interpreted and integrated within a global assessment during the physical examination. A description of some of the potential applications of ultrasound is depicted in this document, in order to supply the physicians taking care of these patients with an adapted guide to the intensive care setting. Some of its applications since ICU admission include verification of the correct position of the endotracheal tube, contribution to safe cannulation of lines, and identification of complications and thrombotic events. Furthermore, pleural and lung ultrasound can be an alternative diagnostic test to assess the degree of involvement of the lung parenchyma by means of the evaluation of specific ultrasound patterns, identification of pleural effusions and barotrauma. Echocardiography provides information of heart involvement, detects cor pulmonale and shock states.

Fish not only harbor host-specific species/genotypes of

The first semisynthesis and biological profiling of the new abietane diterpenoid (+)-liquiditerpenoic acid A (abietopinoic acid) (7) along with several analogues are reported. The compounds were obtained from readily available methyl dehydroabietate (8), which was derived from (−)-abietic acid (1). Biological comparison was conducted according to the different functional groups, leading to some basic structure–activity relationships (SAR). In particular, the ferruginol and sugiol analogues 7 and 10–16 were characterized by the presence of an acetylated phenolic moiety, an oxidized C-7 as a carbonyl, and a different functional group at C-18 (methoxycarbonyl, carboxylic acid, and hydroxymethyl). The biological properties of these compounds were investigated against a panel of six representative human tumor solid cells (A549, HBL-100, HeLa, SW1573, T-47D, and WiDr), five leukemia cellular models (NALM-06, KOPN-8, SUP-B15, UoCB1, and BCR-ABL), and four Leishmania species (L. infantum, L. donovani, L. amazonensis, and L. guyanensis). A molecular docking study pointed out some targets in these Leishmania species. In addition, the ability of the compounds to modulate GABAA receptors (α1β2γ2s) is also reported. The combined findings indicate that these abietane diterpenoids offer a source of novel bioactive molecules with promising pharmacological properties from cheap chiral-pool building blocks., Financial support by the Spanish Government [Consejo Superior de Investigaciones Científicas (201680I008)] is gratefully acknowledged. M.S. thanks the support by the doctoral program “Molecular Drug Targets” (Austrian Science Fund FWF W 1232). F.R. thanks the American Lebanese Syrian Associated Charities (ALSAC). M.A.D.-A. thanks the Santander Bank for the support for her project in consolidable groups of CEU-UCH.

Structural and electronic properties of bilayer graphene films and nanostructures obtained through the graphitization of SiC(0001) were investigated in this work using scanning tunneling microscopy and spectroscopy. We report on the observation of triangular nanostructures which result from extended stacking faults in the SiC substrate and their effects on graphene layers that are formed on top of them. Spectroscopic measurements revealed distinct electronic responses as a function of the local hydrogen intercalation. Spectroscopic signatures ranging from single- to double-layer graphene, as well as intermediate states were observed as a consequence of the (in)complete hydrogen intercalation process. High resolution topographic scanning tunneling microscopy images at resonant bias voltages inside triangular nanostructures reveal that the bottom layer of the bilayer graphene film is still bonded to the substrate. Therefore, the triangular nanostructures present edges and facets with the coexistence of carbon atoms in sp3 and sp2 hybridizations. Using atomistic calculations we have modeled the local density of states of these objects reproducing their electronic response. The generation of regions with distinct electronic responses is potentially interesting for high-density data storage with hidden bit capabilities., The authors acknowledge experimental support by the Brazilian Synchrotron Light Laboratory (LNLS). Financial support was provided by CNPq, CAPES, FAPEMIG and INCT-Nano-Carbono. This work was partially financed by the Project FIS2016-76617-P of the Spanish Ministry of Economy and Competitiveness MINECO, the Basque Government under the ELKARTEK project (SUPER), and the University of the Basque Country (Grant No. IT-756-13).

Organometallic complexes formed by transition metals clusters and benzene molecules have already been synthesized, and in selected cases display magnetic properties controlled by external magnetic fields. We have studied NinBzn complexes made of nickel atoms surrounded by benzene molecules and here we focus specifically on the magnetic molecule Ni3Bz3. By means of calculations including relativistic spin–orbit terms, we show that this molecule reveals a large magnetic anisotropy energy of approximately 8 meV, found with the easy axis perpendicular to the metal atom plane. Note that the matching bare Ni3 cluster has a similar magnetic anisotropy, however the easy axis is in-plane. Covering with benzene molecules thus switches the easy axis from in-plane for Ni3 to out-of-plane for Ni3Bz3. The large out-of-plane magnetic anisotropy of Ni3Bz3 suggests that this molecule could indeed be used as a part in the design of molecular magnetic memories., This work was part financed by the Project FIS2016-76617-P of the Spanish Ministry of Economy and Competitiveness MINECO, the Basque Government under the ELKARTEK project (SUPER), and the University of the Basque Country (Grant No. IT-756-13). TA-L acknowledges a grant provided by the MPC Material Physics Center – San Sebastia´n. The authors also acknowledge the technical support of the DIPC computer center.

Antibody responses and antigen recognition were monitored during and after treatment with albendazole (ABZ) in nine patients selected from a trichinellosis outbreak that occurred in north-west Poland in 2007. Seven out of the nine patients yielded positive serum IgG response during treatment. One month after treatment, the IgG response decreased in most patients. Serum levels of ABZ and main metabolites greatly varied among patients without correlation with the IgG response. Two-dimensional electrophoresis and western blot with serum from each patient showed highly immunoreactive spots located between 3- 10 pI and 45-97 kDa in all patients. Matrix-assisted laser desorption ionization-time-of-flight mass spectrometry (MALDI-TOF) and MALDI-TOF/time-of-flight mass spectrometry (TOF MS) analysis identified actine, enolase, p49 protein, Caenorhabditis elegans-targeted antigen, and serine protease as the most reactive proteins. A minor spot located at 6 pI and 26 kDa identified as annexin I failed recognition in most patients showing decline in IgG response and clinical improvement after treatment. This protein could constitute a sensitive marker for the effectiveness of ABZ against trichinellosis.

Resumen del trabajo presentado al ImagineNano, celebrado en Bilbao (España) del 23 al 25 de abril de 2021; tambien presentado en el Graphene2021, celebrado del 26 al 29 de octubre en Grenoble (Francia).

Trabajo presentado al Congreso de la DES de Ciencias de la Universidad Autónoma de San Luis Potosí, celebrado del 11 al 15 de octubre de 2021.

The development of new molecules for the treatment of leishmaniasis is, a neglected parasitic disease, is urgent as current anti-leishmanial therapeutics are hampered by drug toxicity and resistance. The pyrrolo[1,2-b]isoquinoline core was selected as starting point, and palladium-catalyzed Heck-initiated cascade reactions were developed for the synthesis of a series of C-10 substituted derivatives. Their in vitro leishmanicidal activity against visceral (L. donovani) and cutaneous (L. amazonensis) leishmaniasis was evaluated. The best activity was found, in general, for the 10-arylmethyl substituted pyrroloisoquinolines. In particular, 2ad (IC50 = 3.30 μM, SI > 77.01) and 2bb (IC50 = 3.93 μM, SI > 58.77) were approximately 10-fold more potent and selective than the drug of reference (miltefosine), against L. amazonensis on in vitro promastigote assays, while 2ae was the more active compound in the in vitro amastigote assays (IC50 = 33.59 μM, SI > 8.93). Notably, almost all compounds showed low cytotoxicity, CC50 > 100 μg/mL in J774 cells, highest tested dose. In addition, we have developed the first Perturbation Theory Machine Learning (PTML) algorithm able to predict simultaneously multiple biological activity parameters (IC50, Ki, etc.) vs. any Leishmania species and target protein, with high values of specificity (>98%) and sensitivity (>90%) in both training and validation series. Therefore, this model may be useful to reduce time and assay costs (material and human resources) in the drug discovery process., Ministerio de Economía y Competitividad (CTQ2016-74881-P), Ministerio de Ciencia e Innovación (PID2019-104148 GB-I00) and Gobierno Vasco (IT1045-16) are gratefully acknowledged for their financial support. I. B. wishes to thank Fundación Biofísica Bizkaia/Biofisika Bizkaia Fundazioa (FBB) for a postdoctoral grant.

arXiv:2006.10837v2, Generating and detecting radiation in the technologically relevant range of the so-called terahertz gap (0.1–10 THz) is challenging because of a lack of efficient sources and detectors. Quantum dots in carbon nanotubes have shown great potential to build sensitive terahertz detectors, usually based on photon-assisted tunneling. A recently reported mechanism combining resonant quantum dot transitions and tunneling barrier asymmetries results in a narrow linewidth photocurrent response with a large signal-to-noise ratio under weak THz radiation. That device was sensitive to one frequency, corresponding to transitions between equidistant quantized states. In this work we show, using numerical simulations together with scanning tunneling spectroscopy studies of a defect-induced metallic zigzag single-walled carbon nanotube quantum dot, that breaking simultaneously various symmetries in metallic nanotube quantum dots of arbitrary chirality strongly relaxes the selection rules in the electric dipole approximation and removes energy degeneracies. This leads to a richer set of allowed optical transitions spanning frequencies from 1 THz to several tens of THz, for a ∼10 nm quantum dot. Based on these findings, we propose a terahertz detector device based on a metallic single-walled carbon nanotube quantum dot defined by artificial defects. Depending on its length and contacts transparency, the operating regimes range from a high-resolution gate-tunable terahertz sensor to a broadband terahertz detector. Our calculations indicate that the device is largely unaffected by temperatures up to 100 K, making carbon nanotube quantum dots with broken symmetries a promising platform to design tunable terahertz detectors that could operate at liquid nitrogen temperatures., This work has been partially supported by the Spanish Ministry of Science and Innovation with PID2019-105488GB-I00 and PCI2019-103657 (A.A.) and FIS2017-82804-P (D.B.). The work of D.B. is partially supported by by the Transnational Common Laboratory QuantumChemPhys. The Basque Government supported this work through Project No. IT-1246-19 (A.A.). J.W.G. acknowledges financial support from FONDECYT: Iniciación en Investigación 2019 Grant N. 11190934 (Chile). A.A. acknowledge financial support by the European Commission from the NRG-STORAGE project (GA 870114). K.E., C.P. and D.P. acknowledge the Swiss National Science Foundation under Grant No. 200020_182015 and No. 200021_172527, and the NCCR MARVEL funded by the Swiss National Science Foundation (51NF40-182892). The Swiss National Supercomputing Centre (CSCS) under project ID s746 and s904 is acknowledged for computational resources.

Resumen del trabajo presentado a la conferencia Graphene, celebrada en Grenoble (Francia) del 26 al 29 de octubre de 2021.

Amphotericin B (AmB) is a high-molecular weight poorly soluble drug with a high efficacy in the treatment of infectious caused by Leishmania spp. parasites, which possesses a very low topical bioavailability. Transferosomes (TFs) are ultradeformable vesicles that consist of drugs lipids, an edge activator, and a low amount of ethanol (

RESUMEN La infección por SARS-CoV-2 (COVID-19) se caracteriza por producir en las formas graves, un cuadro de insuficiencia respiratoria que puede evolucionar hacia neumonía y síndrome de distrés respiratorio agudo (SDRA), presentar complicaciones como fenómenos trombóticos y disfunción cardiaca, lo que motiva el ingreso en la Unidad de Cuidados Intensivos (UCI). La ecografía, convertida en una herramienta de uso habitual en la UCI, puede ser muy útil durante la pandemia COVID-19 ya que la información obtenida por el clínico puede ser interpretada e integrada en la valoración global durante la exploración del paciente. Este documento describe algunas de sus aplicaciones con el objetivo de proporcionar una guía a los médicos responsables adaptado al paciente crítico con COVID-19. Alguna de sus aplicaciones desde el ingreso en la UCI incluyen confirmar la correcta posición del tubo endotraqueal, facilitar la inserción segura de las vías, e identificar complicaciones y fenómenos trombóticos. Además, la ecografía pleuropulmonar puede ser una alternativa diagnóstica válida que permite evaluar el grado de afectación pulmonar, mediante el análisis de patrones ecográficos específicos, identificación del derrame pleural y del barotrauma. La ecocardiografía proporciona información acerca de la afectación cardíaca, detección del cor pulmonale y estados de shock.

Este artículo se encuentra disponible en la siguiente URL: https://www.mdpi.com/1420-3049/25/6/1394 Este artículo pertenece al número especial "Bioproducts for health". Leishmaniasis a ects around 12 million people worldwide and is estimated to cause the ninth-largest disease burden. There are three main forms of the disease, visceral (VL), cutaneous (CL), and mucocutaneous (MCL), leading to more than one million new cases every year and several thousand deaths. Current treatments based on chemically synthesized molecules are far from ideal. In this study, we have tested the in vitro and in vivo e cacy of ursolic acid (UA), a multifunctional triterpenoid with well-known antitumoral, antioxidant, and antimicrobial e ects on di erent Leishmania strains. The in vitro antileishmanial activity against the intracellular forms was six and three-fold higher compared to extracellular forms of L. amazonensis and L. infantum, respectively. UA also showed to be a potent antileishmanial drug against both VL and CL manifestations of the disease in experimental models. UA parenterally administered at 5 mg/kg for seven days significantly reduced the parasite burden in liver and spleen not only in murine acute infection but also in a chronic-infection model against L. infantum. In addition, UA ointment (0.2%) topically administered for four weeks diminished (50%) lesion size progression in a chronic infection model of CL caused by L. amazonensis, which was much greater than the e ect of UA formulated as an O/W emulsion. UA played a key role in the immunological response modulating the Th1 response. The exposure of Leishmania-infected macrophages to UA led to a significant di erent production in the cytokine levels depending on the Leishmania strain causing the infection. In conclusion, UA can be a promising therapy against both CL and VL.

Resonances sustained by plasmonic nanoparticles provide extreme electric field confinement and enhancement into the deep subwavelength domain for a plethora of applications. Recent progress in nanofabrication made it even possible to tailor the properties of nanoparticles consisting of only a few hundred atoms. These nanoparticles support both single-particle-like resonances and collective plasmonic charge density oscillations. Prototypical systems sustaining both features are graphene nanoantennas. In pushing the frontier of nanoscience, traditional identification, and classification of such resonances is at stake again. We show that in such nanostructures, the concerted electron cloud oscillation in real space does not necessarily come along with collective dynamics of conduction band electrons in energy space. This unveils an urgent need for a discussion of how a plasmon in nanostructures should be defined. Here, we propose to define it relying on energy space dynamics. The unambiguous identification of the plasmonic nature of a resonance is crucial to find out whether desirable plasmon-assisted features, such as frequency conversion processes, can be expected from a resonance. We elaborate an energy-based figure of merit that classifies the nature of resonances in nanostructures, motivated by tight binding simulations with a toy model consisting of a linear chain of atoms. We apply afterward the proposed figure of merit to a doped hexagonal graphene nanoantenna, which is known to support plasmons in the near infrared and single-particle-like transitions in the visible., M.M.M. acknowledges financial support through the Research Travel Grant by the Karlsruhe House of Young Scientists (KHYS). M.M.M. and C.R. acknowledge support by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)—project number 378579271—within project RO 3640/8-1 and from the VolkswagenStiftung. M.M.M. is grateful for the support of the Toruń Astrophysics/Physics Summer Program TAPS 2019 and the PROM project no. PPI/PRO/2018/1/00016/U/001 by the Polish National Agency for Academic Exchange. M.M.M., M.K., and K.S. acknowledge the hospitality of the Donostia International Physics Center. M.K. acknowledges the financial support from the Foundation for Polish Science (FNP) (project First Team/2017-3/20 cofinanced by the European Union under the European Regional Development Fund). M.P. and A.A. acknowledge financial support by project PID2019-105488GB-I00 of the Spanish Ministry of Science and Innovation, and the Gobierno Vasco—UPV/EHU project IT1246-19. K.S. acknowledges support from the National Science Centre, Poland (project no. 2016/23/G/ST3/0404).

The current therapies of leishmaniasis, the second most widespread neglected tropical disease, have limited effectiveness and toxic side effects. In this regard, natural products play an important role in overcoming the current need for new leishmanicidal agents. The present study reports a bioassay-guided fractionation of the ethanolic extract of leaves of Piper pseudoarboreum against four species of Leishmania spp. promastigote forms, which afforded six known alkamides (1&ndash, 6). Their structures were established on the basis of spectroscopic and spectrometric analysis. Compounds 2 and 3 were identified as the most promising ones, displaying higher potency against Leishmania spp. promastigotes (IC50 values ranging from 1.6 to 3.8 &micro, M) and amastigotes of L. amazonensis (IC50 values ranging from 8.2 to 9.1 &micro, M) than the reference drug, miltefosine. The efficacy of (E)-piplartine (3) against L. amazonensis infection in an in vivo model for cutaneous leishmaniasis was evidenced by a significant reduction of the lesion size footpad and spleen parasite burden, similar to those of glucantime used as the reference drug. This study reinforces the therapeutic potential of (E)-piplartine as a promising lead compound against neglected infectious diseases caused by Leishmania parasites.

La rehabilitación oclusal de pacientes parcialmente edéntulos es un desafío para los especialistas dentales en la práctica diaria. El tratamiento multidisciplinar unifica de manera coordinada todas las ramas de la odontología para alcanzar un resultado predecible a largo plazo. En este Trabajo Fin de Grado se muestras dos casos clínicos que acuden al Servicio de Prácticas Clínicas Odontológicas de la Universidad de Zaragoza durante el curso 2019-2020.

Made available in DSpace on 2020-12-12T02:25:22Z (GMT). No. of bitstreams: 0 Previous issue date: 2020-10-15 Leishmaniasis is a neglected disease presenting cutaneous, mucosal and visceral forms and affecting an estimated 12 million mostly low-income people. Treatment of cutaneous leishmaniasis (CL) is recommended to expedite healing, reduce risk of scarring, prevent parasite dissemination to other mucocutaneous (common with New World species) or visceral forms and reduce the chance of relapse, but remains an unmet need. Available treatments are painful, prolonged (>20 days) and require hospitalisation, which increases the cost of therapy. Here we present the development of optimised topical self-nanoemulsifying drug delivery systems (SNEDDS) loaded with buparvaquone (BPQ, a hydroxynapthoquinone from the open Malaria Box) for the treatment of CL from New World species. The administration of topical BPQ-SNEDDS gels for 7 days resulted in a reduction of parasite load of 99.989 ± 0.019% similar to the decrease achieved with intralesionally administered Glucantime® (99.873 ± 0.204%) in a L. amazonensis BALB/c model. In vivo efficacy was supported by ex vivo permeability and in vivo tape stripping studies. BPQ-SNEDDS and their hydrogels demonstrated linear flux across non-infected CD-1 mouse skin ex vivo of 182.4 ± 63.0 μg cm−2 h−1 and 57.6 ± 10.8 μg cm−2 h−1 respectively localising BPQ within the skin in clinically effective concentrations (227.0 ± 45.9 μg and 103.8 ± 33.8 μg) respectively. These levels are therapeutic as BPQ-SNEDDS and their gels showed nanomolar in vitro efficacy against L. amazonensis and L. braziliensis amastigotes with excellent selectivity index toward parasites versus murine macrophages. In vivo tape stripping experiments indicated localisation of BPQ within the stratum corneum and dermis. Histology studies confirmed the reduction of parasitism and indicated healing in animals treated with BPQ-SNEDDS hydrogels. These results highlight the potential clinical capability of nano-enabled BPQ hydrogels towards a non-invasive treatment for CL. Biomaterials Bio-engineering and Nanomedicines (BioN) Laboratory Institute of Biomedical and Biomolecular Sciences School of Pharmacy and Biomedical Sciences University of Portsmouth, White Swan Road Laboratory of Pathology of Infectious Diseases (LIM-50) Medical School University of São Paulo, Avenida Dr. Arnaldo 455, 01246903 Cerqueira César Departamento de Farmacia Facultad de Ciencias de la Salud Universidad CEU Cardenal Herrera, Edificio Seminario s/n, 46113-Moncada Departament of Microbiology and Parasitology School of Pharmacy Universidad Complutense de Madrid, Plaza Ramón y Cajal s/n Institute of Biosciences São Paulo State University (UNESP) Praça Infante Dom Henrique s/n Institute for Advanced Studies of Ocean Biosciences São Paulo State University (UNESP), Av. João Francisco Bensdorp, 1178 Departament of Pharmaceutics and Food Technology and Instituto Universitario de Farmacia Industrial (IUFI) School of Pharmacy University Complutense de Madrid, Plaza Ramón y Cajal s/n Institute of Biosciences São Paulo State University (UNESP) Praça Infante Dom Henrique s/n Institute for Advanced Studies of Ocean Biosciences São Paulo State University (UNESP), Av. João Francisco Bensdorp, 1178

Belite cements, BCs, containing mainly belite, alite and calcium aluminates, are currently used as low heat cements. These binders produce high amounts of C–S–H gel and have very good durability properties which are reviewed. Additional advantages include: (i) lower limestone demand, with lower associated CO2 emissions; (ii) lower energy demand; (iii) lower kiln operating temperature, which means lowering CO2 and NOx emissions from fuel burning; and (iv) lower temperature increase at early hydration age. However, early-age strength developments are not competitive with those of Portland cements. Hence, to improve their early-age strength developments is a research priority known as activation. This enhancement can be attained by three compatible approaches: (i) chemical, (ii) physical; and (iii) admixture activations. The current research status for BCs activation is reviewed including: cost-effective element substitutions to stabilize high-temperature forms; fast cooling, milling and mild temperature hydration as physical activation; and the use of C–S–H seeds as admixture activation. After discussion of the resulting microstructures, a research outlook is exercised., The work in Malaga has been supported by BIA2017-82391-R research grant, which is co-funded by FEDER. The work in San Sebastián was supported by PID2019-105488GB-I00 research grant, the Gobierno Vasco UPV/EHU (Project No. IT-1246-19), and the EIG CONCERT-Japan 5th Joint Call on Functional Porous Materials (Project No. PCI2019-103657-POROPCM).

Este artículo se encuentra disponible en la página web de la revista en la siguiente URL: http://www.eurekaselect.com/166607/article This is the pre-peer reviewed version of the following article: Dea Ayuela, MA., Galiana-Roselló, C., Lalatsa, A. & Serrano, DR. (2018). Applying Loop-mediated Isothermal Amplification (LAMP) in the Diagnosis of Malaria, Leishmaniasis and Trypanosomiasis as Point-of-Care Tests (POCTs). Current Topics in Medicinal Chemistry, vol. 18, n. 16, pp. 1358-1374, which has been published in final form at https://doi.org/10.2174/1568026618666181025095735 Este es el post-print del siguiente artículo: Dea Ayuela, MA., Galiana-Roselló, C., Lalatsa, A. & Serrano, DR. (2018). Applying Loop-mediated Isothermal Amplification (LAMP) in the Diagnosis of Malaria, Leishmaniasis and Trypanosomiasis as Point-of-Care Tests (POCTs). Current Topics in Medicinal Chemistry, vol. 18, n. 16, pp. 1358-1374, que se ha publicado de forma definitiva en https://doi.org/10.2174/1568026618666181025095735 One of the main objectives of the WHO is controlling transmission of parasitic protozoa vector-borne diseases. A quick and precise diagnosis is critical in selecting the optimal therapeutic regime that avoids unnecessary treatments and the emergence of resistance. Molecular assays based on loopmediated isothermal amplification (LAMP) techniques are a good alternative to light microscopy and antigen-based rapid diagnostic tests in developing countries, since they allow for a large amount of genetic material generated from a few copies of DNA, and use primers that lead to high sensitivity and specificity, while the amplification process can be performed in isothermal conditions without the need of sophisticated equipment to interpret the results. In this review, the main advances in the development of LAMP assays for the diagnosis of malaria, leishmaniasis and Chagas' disease are discussed as well as the feasibility of their implementation in developing countries and use as point- of-care diagnostic tests. Postprint

En European Journal of Pharmaceutics and Biopharmaceutics. Amsterdam (Países Bajos) : Elsevier. Vol. 124 (march 2018), pp. 13-27. ISSN 0939-6411. e-ISSN 1873-3441. Este artículo se encuentra disponible en la página web de la revista en la siguiente URL: https://www.sciencedirect.com/science/article/abs/pii/S0939641117310639 En este artículo también participan los siguientes autores: Carolina Galiana, Maria Auxiliadora Dea- Ayuela y Anne Marie Healy. This is the pre-peer reviewed version of the following article: Serrano López, DR., Walsh, D., O'Connell, P., Mugheirbi, NA., Worku, ZA., Bolas Fernández, F. et al. (2018). Optimising the in vitro and in vivo performance of oral cocrystal formulations via spray coating. European Journal of Pharmaceutics and Biopharmaceutics, vol. 124 (march), pp. 13-27, which has been published in final form at https://doi.org/10.1016/j.ejpb.2017.11.015. Este es el pre-print del siguiente artículo: Serrano López, DR., Walsh, D., O'Connell, P., Mugheirbi, NA., Worku, ZA., Bolas Fernández, F. et al. (2018). Optimising the in vitro and in vivo performance of oral cocrystal formulations via spray coating. European Journal of Pharmaceutics and Biopharmaceutics, vol. 124 (march), pp. 13-27, que se ha publicado de forma definitiva en https://doi.org/10.1016/j.ejpb.2017.11.015 Engineering of pharmaceutical cocrystals is an advantageous alternative to salt formation for improving the aqueous solubility of hydrophobic drugs. Although, spray drying is a well-established scale-up technique in the production of cocrystals, several issues can arise such as sublimation or stickiness due to low glass transition temperatures of some organic molecules, making the process very challenging. Even though, fluidised bed spray coating has been successfully employed in the production of amorphous drug-coated particles, to the best of our knowledge, it has never been employed in the production of cocrystals. The feasibility of this technique was proven using three model cocrystals: sulfadimidine (SDM)/4-aminosalicylic acid (4ASA), sulfadimidine/nicotinic acid (NA) and ibuprofen (IBU)/ nicotinamide (NAM). Design of experiments were performed to understand the critical formulation and process parameters that determine the formation of either cocrystal or coamorphous systems for SDM/4ASA. The amount and type of binder played a key role in the overall solid state and in vitro performance characteristics of the cocrystals. The optimal balance between high loading efficiencies and high degree of crystallinity was achieved only when a binder: cocrystal weight ratio of 5:95 or 10:90 was used. The cocrystal coated beads showed an improved in vitro-in vivo performance characterised by: (i) no tendency to aggregate in aqueous media compared to spray dried formulations, (ii) enhanced in vitro activity (1.8-fold greater) against S. aureus, (iii) larger oral absorption and bioavailability (2.2-fold higher Cmax), (iv) greater flow properties and (v) improved chemical stability than cocrystals produced by other methods derived from the morphology and solid nature of the starter cores.

Trabajo presentado en APS (American Physical Society) March Meeting, celebrado en Boston (Estados Unidos), del 4 al 8 de marzo de 2019, Optical processes in insulators and semiconductors, including excitonic effects, can be described in principle exactly using time-dependent density-functional theory (TDDFT). Within this formalism, a family of exchange-correlation kernels known as long-range-corrected (LRC) kernels (fxc=-α/q2) have shown to accurately reproduce optical spectra for several insulators and semiconductors. More recently, Ullrich and co-workers adapted the Casida equation formalism suitable for determining molecular excitations to periodic solids, this way the exciton binding energy may be calculated in a direct way without having to compute explicitly the response function. However, it appears that no LRC-type kernel is capable of simultaneously produce good optical spectra and quantitatively accurate exciton binding energies. In the present work we have adapted Casida's formalism following a different approach. The long range nature of the kernel, i.e. the q->0 singularity, is regularized employing a super-cell wigner-seitz truncation that clearly alters the previously calculated alpha values of the kernel. We will justify our calculation method and provide the alpha values for several insulating/semi-conducting materials.

Organometallic complexes formed by transition metals clusters and benzene molecules have already been synthesized, and in selected cases display magnetic properties controlled by external magnetic fields. We have studied NinBzn complexes made of nickel atoms surrounded by benzene molecules and here we focus specifically on the magnetic molecule Ni3Bz3. By means of calculations including relativistic spin-orbit terms, we show that this molecule reveals a large magnetic anisotropy energy of approximately 8 meV, found with the easy axis perpendicular to the metal atom plane. Note that the matching bare Ni3 cluster has a similar magnetic anisotropy, however the easy axis is in-plane. Covering with benzene molecules thus switches the easy axis from in-plane for Ni3 to out-of-plane for Ni3Bz3. The large out-of-plane magnetic anisotropy of Ni3Bz3 suggests that this molecule could indeed be used as a part in the design of molecular magnetic memories.

Este artículo se encuentra disponible en la página web de la revista en la siguiente URL: https://www.sciencedirect.com/science/article/abs/pii/S0367326X19300097 This is the peer reviewed version of the following article: Flores, N., Ticona, JC., Bilbao-Ramos, P., Dea-Ayuela, MA., Ruiz Macedo, JC., Bazzocchi, IL. et al.(2019). An unprecedented chlorine-containing piperamide from "Piper pseudoarboreum" as potential leishmanicidal agent. Fitoterapia, vol. 134 (abr.), pp. 340-345, which has been published in final form at https://doi.org/10.1016/j.fitote.2019.03.004 Este es el post-print del siguiente artículo: Flores, N., Ticona, JC., Bilbao-Ramos, P., Dea-Ayuela, MA., Ruiz Macedo, JC., Bazzocchi, IL. et al.(2019). An unprecedented chlorine-containing piperamide from "Piper pseudoarboreum" as potential leishmanicidal agent. Fitoterapia, vol. 134 (abr.), pp. 340-345, que se ha publicado de forma definitiva en https://doi.org/10.1016/j.fitote.2019.03.004 A phytochemical investigation of the ethanolic extract of leaves from Piper pseudoarboreum led to the isolation of 3-chlorosintenpyridone 1, an unprecedented chlorinated piperamide, together with the known compounds 2-12. Their structures were established based on 1D and 2D (COSY, ROESY, HMQC, and HMBC) NMR spectroscopy, in addition to high resolution mass spectrometry. The proposed biosynthetic pathway of compound 1 is discussed. Compounds 1-12 were tested in vitro for their leishmanicidal potential against promastigote stages of Leishmania amazonensis, L braziliensis, L. guyanensis and L. infantum. Two compounds from this series, the alkamide 1 (IC50 3.4-5.2 μM) and the fatty acid 9 (IC50 18.7- 29.6 μM) displayed higher or similar potency to Miltefosine, used as the reference drug.

Este artículo se encuentra disponible en la siguiente URL: https://www.liebertpub.com/doi/10.1089/vbz.2019.2468 Nota de Fondos: Esta versión preprint del artículo se encuentra a texto completo en el CEU Repositorio Institucional. This is the pre-peer reviewed version of the following article: Sanchez-Thevenet, P., Carmena, D., Adell, M., Dacal, E., Arias, E, Saugar, J.M. et al. (2019). High prevalence and diversity of zoonotic and other intestinal parasites in dogs from Eastern Spain. Vector-Borne and Zoonotic Diseases, vol. 19, i. 12 (01 dec.), pp. 915-922, which has been published in final form at http://doi.org/10.1089/vbz.2019.2468 Este es el pre-print del siguiente artículo: Sanchez-Thevenet, P., Carmena, D., Adell, M., Dacal, E., Arias, E, Saugar, J.M. et al. (2019). High prevalence and diversity of zoonotic and other intestinal parasites in dogs from Eastern Spain. Vector-Borne and Zoonotic Diseases, vol. 19, n. 12 (01 dic.), pp. 915-922, que se ha publicado de forma definitiva en http://doi.org/10.1089/vbz.2019.2468 The diversity and frequency of enteric parasites in dog populations in the Castellón province (Eastern Spain) was assessed by means of a prospective cross sectional epidemiological survey. A total of 263 canine faecal samples were collected between July 2014 and July 2016. Detection of intestinal parasites was conducted by routine coprological methods. In addition, identification of Giardia duodenalis and Cryptosporidium spp. was carried out by direct immunofluorescence microscopy, whereas the presence of Strongyloides spp. was assessed by real-time PCR in a selected number of specimens. Based on conventional and/or immunofluorescence microscopy examination, 65.8% (95% CI: 59.7%‒71.5%) of the investigated dogs were found infected by at least one gastrointestinal parasite. Giardia duodenalis (35.4%) and members of the family Ancylostomatidae (27.0%) were the most prevalent protozoan and helminth parasites found, respectively. Other pathogens potentially infective to human included Toxocara canis (8.0%), Cryptosporidium spp. (6.8%), and Strongyloides spp. (1.1%). Frequency of occurrence of helminthic, but not protozoan, enteroparasites was geographical origin-dependent (P = 0.02), with dogs living in coastal areas presenting higher infection rates than those living in inland regions. Similarly, rural dogs were significantly more infected than urban dogs (P < 0.001). Our results revealed that zoonotic agents were common in dogs from the Castellón province. Animals from rural areas and sheltered dogs were particularly at risk of these infections.

En este Trabajo de Fin de Grado se recoge una propuesta metodológica de innovación para la etapa de Educación Infantil, en la que se trabaja la competencia matemática desde un punto de vista lúdico, donde el alumnado es el protagonista de su propio aprendizaje. El proyecto didáctico se articula en una serie de actividades en las que se trabajan los conceptos de geometría y medida. La metodología utilizada parte del entorno inmediato del niño, utilizando su cuerpo como instrumento para la adquisición de conocimientos geométricos y de medición. El propósito de este proyecto es ayudar al niño a desarrollar habilidades psicomotrices, espaciales, temporales y cognitivas a través de unas matemáticas motivadoras., Grado en Educación Infantil

Resumen basado en el de la publicación Resumen y palabras clave disponibles en español y en inglés Se presenta una propuesta metodológica de innovación para la etapa de Educación Infantil, en la que se trabaja la competencia matemática desde un punto de vista lúdico, donde el alumnado es el protagonista de su propio aprendizaje. El proyecto didáctico se articula en una serie de actividades en las que se trabajan los conceptos de geometría y medida. La metodología utilizada parte del entorno inmediato del niño, utilizando su cuerpo como instrumento para la adquisición de conocimientos geométricos y de medición. El propósito principal es ayudar al niño a desarrollar habilidades psicomotrices, espaciales, temporales y cognitivas a través de unas matemáticas motivadoras. Castilla y León ESP

The crystal structure of solid-state matter greatly affects its electronic properties. For example, in multilayer graphene, precise knowledge of the lateral layer arrangement is crucial, since the most stable configurations, Bernal and rhombohedral stacking, exhibit very different electronic properties. Nevertheless, both stacking orders can coexist within one flake, separated by a strain soliton that can host topologically protected states. Clearly, accessing the transport properties of the two stackings and the soliton is of high interest. However, the stacking orders can transform into one another, and therefore, the seemingly trivial question of how reliable electrical contact can be made to either stacking order can a priori not be answered easily. Here, we show that manufacturing metal contacts to multilayer graphene can move solitons by several μm, unidirectionally enlarging Bernal domains due to arising mechanical strain. Furthermore, we also find that during dry transfer of multilayer graphene onto hexagonal boron nitride, such a transformation can happen. Using density functional theory modeling, we corroborate that anisotropic deformations of the multilayer graphene lattice decrease the rhombohedral stacking stability. Finally, we have devised systematics to avoid soliton movement, and how to reliably realize contacts to both stacking configurations, which will aid to reliably access charge transport in both stacking configurations., F.R.G., F.W., D.P., J.L., and R.T.W. acknowledge funding from the excellence initiative Nanosystems Initiative Munich (NIM), the Center for Nanoscience (CeNS) and the Solar Technologies go Hybrid (SolTech) initiative. We additionally acknowledge funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy − EXC-2111−390814868 (MCQST) and EXC 2089/1−390776260.“ (e-conversion). We also thank Leonid S. Levitov, Nicola Mazzar,i and Nicolas Mounet for discussions and Jochen Feldmann for using his scanning Raman setup. R.G.-A., M.P., and A.A. thank the Project FIS2016-76617-P of the Spanish Ministry of Economy and Competitiveness MINECO, the Basque Government under the ELKARTEK project (SUPER), and the University of the Basque Country (Grant No. IT-756-13) for partial funding of this work. K.W. and T.T. acknowledge support from the Elemental Strategy Initiative conducted by the MEXT, Japan, A3 Foresight by JSPS and the CREST (JPMJCR15F3), JST.

Trabajo presentado en APS (American Physical Society) March Meeting, celebrado en Boston (Estados Unidos), del 4 al 8 de marzo de 2019, Future nanoscale technological applications in spintronics require research on two dimensional materials with combined semiconductor and magnetic properties. We investigate transition metal dioxides in the form of layers, and report on the structural and electronic properties of selected late transition metal d-elements. With half-filled d states, the MnO2 and TcO2 layers are magnetic semiconductors, and for side d-elements the CrO2 and FeO2 layers become half-metals. These magnetic materials in 2D must be synthesized in order to assess their usefulness in future electronic and spintronic devices., The Spanish Ministry of Economy and Competitiveness under Grant No. FIS2016-76617-P (MINECO/FEDER).

Gated bilayer graphene exhibits spin-degenerate gapless states with a topological character localized at stacking domain walls. These states allow for one-dimensional currents along the domain walls. We herein demonstrate that these topologically protected currents are spin-polarized and locked in a single layer when bilayer graphene contains stacking domain walls decorated with magnetic defects. The magnetic defects, which we model as π-vacancies, perturb the topological states but also lift their spin degeneracy. One gapless state survives the perturbation of these defects, and its spin polarization is largely localized in one layer. The spin-polarized current in the topological state flows in a single layer, and this finding suggests the possibility of effectively exploiting these states in spintronic applications., This work was partially supported by project FIS2016-76617-P of the Spanish Ministry of Economy and Competitiveness MINECO, the Basque Government under the ELKARTEK project (SUPER), and the Gobierno Vasco-UPV/EHU (Grant No. IT1246- 19). AA and WJ acknowledge the hospitality of the Institute of Physics at Nicolaus Copernicus University and the Donostia International Physics Center, respectively.

Trabajo presentado en la Conferencia Science of Cement and Related Complex Materials (SCRM), celebrada en San Sebastián (España), del 15 al 18 de julio de 2019