Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers.

The GW method is widely used for calculating the electronic band structure of materials. The high computational cost of GW algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling, and highly efficient GW algorithm that benefits from the locality of the Gaussian basis and the polarizability. The algorithm enables G0W0 calculations on a MoSe2/WS2 bilayer with 984 atoms per unit cell, in 42 h using 1536 cores. This is 4 orders of magnitude faster than a plane-wave G0W0 algorithm, allowing for unprecedented computational studies of electronic excitations at the nanoscale.

Recomendación del Comité Asesor de Vacunas y Estrategias de Inmunización (CAVEI) sobre vacunación contra viruela símica en Chile / Recommendation of the Advisory Committee on Vaccines and Immunization Strategies on monkeypox vaccination in Chile

La viruela del mono fue declarada emergencia de salud pública de importancia internacional por la Organización Mundial de la Salud el año 2022. En Chile, hasta septiembre se han confirmado sobre 450 enfermos, mayoritariamente hombres jóvenes. Este poxvirus zoonótico se transmite entre humanos por contacto estrecho; la enfermedad es autolimitada y puede ser fatal en inmunocomprometidos. La prevención mediante inmunización es importante. MVA-BN es una de las tres vacunas disponibles, de 3° generación, contiene el virus vaccinia atenuado, no replicante por lo que se puede administrar a pacientes inmunocomprometidos y mujeres embarazadas y está aprobada para viruela símica en personas > 18 años. La información disponible sobre eficacia y efectividad es limitada. El CAVEI recomienda incorporar esta vacuna para interrumpir la cadena de transmisión y reducir el riesgo de enfermedad grave, en dos dosis separadas por 28 días, por vía subcutánea, priorizando el uso post-exposición para contactos estrechos con riesgo de enfermedad grave, idealmente en los primeros 4 días y hasta 14 días post contacto de riesgo y en ausencia de síntomas. Cuando el suministro de vacunas lo permita, se recomienda prevención pre-exposición para personas con alto riesgo ocupacional o por prácticas sexuales. Esta recomendación podría modificarse según la epidemiología, el suministro de vacunas y nueva información científica.

Monkeypox was declared a public health emergency of international concern by the World Health Organization during 2022. In Chile, over 450 patients have been confirmed until September, mostly young men. This zoonotic poxvirus is transmitted from humans to humans through close contact; it is a self-limiting disease and can be fatal in people with immunodeficiency. Prevention by immunization is important. MVA-BN, one of the three vaccines available, it is a third generation vaccine, based on non-replicating modified vaccinia virus, therefore can be administered to immunocompromised patients and pregnant women and it has been approved for monkeypox in people over 18 years of age. The available information on efficacy and effectiveness is limited. The CAVEI recommends incorporating this vaccine to interrupt the chain of transmission and reduce the risk of severe disease, administered subcutaneously in two doses, 28 days apart, prioritizing post exposure use for close contacts of confirmed cases with risk of severe disease, ideally within 4 days of exposure and it can be used up to 14 days after exposure and in the absence of symptoms. When the vaccine supply allows it, its application is recommended as pre-exposure prevention for people with high-risk sexual practices or with occupational risk. This recommendation could be modified according to epidemiology, vaccines supply and new scientific information.

Highly conducting single-molecule topological insulators based on mono- and di-radical cations.

Single-molecule topological insulators are promising candidates as conducting wires over nanometre length scales. A key advantage is their ability to exhibit quasi-metallic transport, in contrast to conjugated molecular wires which typically exhibit a low conductance that decays as the wire length increases. Here, we study a family of oligophenylene-bridged bis(triarylamines) with tunable and stable mono- or di-radicaloid character. These wires can undergo one- and two-electron chemical oxidations to the corresponding mono-cation and di-cation, respectively. We show that the oxidized wires exhibit reversed conductance decay with increasing length, consistent with the expectation for Su-Schrieffer-Heeger-type one-dimensional topological insulators. The 2.6-nm-long di-cation reported here displays a conductance greater than 0.1G0, where G0 is the conductance quantum, a factor of 5,400 greater than the neutral form. The observed conductance-length relationship is similar between the mono-cation and di-cation series. Density functional theory calculations elucidate how the frontier orbitals and delocalization of radicals facilitate the observed non-classical quasi-metallic behaviour.

Growth Optimization and Device Integration of Narrow-Bandgap Graphene Nanoribbons.

The electronic, optical, and magnetic properties of graphene nanoribbons (GNRs) can be engineered by controlling their edge structure and width with atomic precision through bottom-up fabrication based on molecular precursors. This approach offers a unique platform for all-carbon electronic devices but requires careful optimization of the growth conditions to match structural requirements for successful device integration, with GNR length being the most critical parameter. In this work, the growth, characterization, and device integration of 5-atom wide armchair GNRs (5-AGNRs) are studied, which are expected to have an optimal bandgap as active material in switching devices. 5-AGNRs are obtained via on-surface synthesis under ultrahigh vacuum conditions from Br- and I-substituted precursors. It is shown that the use of I-substituted precursors and the optimization of the initial precursor coverage quintupled the average 5-AGNR length. This significant length increase allowed the integration of 5-AGNRs into devices and the realization of the first field-effect transistor based on narrow bandgap AGNRs that shows switching behavior at room temperature. The study highlights that the optimized growth protocols can successfully bridge between the sub-nanometer scale, where atomic precision is needed to control the electronic properties, and the scale of tens of nanometers relevant for successful device integration of GNRs.

Pseudotumor toraco-abdominal asociado a Bartonella henselae y Eikenella corrodens en un paciente pediátrico inmunocompetente / Thoraco-abdominal pseudotumor associated with Bartonella henselae and Eikenella corrodens in an immunocompetent patient

Resumen Los pseudotumores inflamatorios son poco frecuentes y escasamente descritos en la literatura y han sido asociados a infecciones polimicrobianas. Se presenta el caso de un niño de 9 años, procedente de Bolivia, quien consultó por dolor abdominal, baja de peso y vómitos, diagnosticándose un pseudotumor tóraco-abdominal. El laboratorio clínico, mediante el estudio de biología molecular en tejido, permitió la identificación de uno de los probables agentes etiológicos.

Abstract Inflammatory pseudotumors are a rare pathology and scarcely reported in the literature and have been associated with polymicrobial infections. Here, we present the case of a 9 years old boy from Bolivia, who presented with abdominal pain, weight loss and vomiting, who was diagnosed with a thoraco-abdominal pseudotumor. The micro-biology and molecular laboratories in tissue allowed the identification of one of the probable etiological agents.

Influence of Zirconia and Organic Additives on Mechanical and Electrochemical Properties of Silica Sol-Gel Coatings.

This paper presents the result of the investigation of organically modified silica (ORMOSIL)-zirconia coatings used to enhance their protective properties, namely corrosion and scratch resistance. Two different materials, i.e., SiO2/ZrO2 and SiO2/GPTMS/ZrO2, were synthesized, measured, and analyzed to find the difference in the used organosilane precursor (dimethyldiethoxysilane and (3-glycidoxypropyl)trimethoxysilane, respectively). SiO2/ZrO2 coatings showed higher hardness than SiO2/GPTMS/ZrO2. Moreover, the value of polarization resistance (Rp) for SiO2/GPTMS/ZrO2 coated 316L steel relative to the uncoated one was obtained. It was nearly 84 times higher. The coating delamination was observed with load 16N. Additionally, the corrosion mitigation for 316L coated by SiO2/GPTMS/ZrO2 was observed even after extended exposure to corrosion agents.

Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets.

GW is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional GW implementation, however, its computational cost is O(N4) in the system size N, which prohibits its application to many systems of interest. We present a low-scaling GW algorithm with notably improved accuracy compared to our previous algorithm [J. Phys. Chem. Lett. 2018, 9, 306-312]. This is demonstrated for frontier orbitals using the GW100 benchmark set, for which our algorithm yields a mean absolute deviation of only 6 meV with respect to canonical implementations. We show that also excitations of deep valence, semicore, and unbound states match conventional schemes within 0.1 eV. The high accuracy is achieved by using minimax grids with 30 grid points and the resolution of the identity with the truncated Coulomb metric. We apply the low-scaling GW algorithm with improved accuracy to phosphorene nanosheets of increasing size. We find that their fundamental gap is strongly size-dependent varying from 4.0 eV (1.8 nm × 1.3 nm, 88 atoms) to 2.4 eV (6.9 nm × 4.8 nm, 990 atoms) at the evGW0@PBE level.

[Thoraco-abdominal pseudotumor associated with Bartonella henselae and Eikenella corrodens in an immunocompetent patient]. / Pseudotumor toraco-abdominal asociado a Bartonella henselae y Eikenella corrodens en un paciente pediátrico inmunocompetente.

Inflammatory pseudotumors are a rare pathology and scarcely reported in the literature and have been associated with polymicrobial infections. Here, we present the case of a 9 years old boy from Bolivia, who presented with abdominal pain, weight loss and vomiting, who was diagnosed with a thoraco-abdominal pseudotumor. The micro-biology and molecular laboratories in tissue allowed the identification of one of the probable etiological agents.

Comparison of VSV Pseudovirus and Focus Reduction Neutralization Assays for Measurement of Anti-Andes orthohantavirus Neutralizing Antibodies in Patient Samples.

Andes orthohantavirus (ANDV) is the etiologic agent of hantavirus cardiopulmonary syndrome (HCPS), which has a case fatality rate around 35%, with no effective treatment or vaccine available. ANDV neutralizing antibody (NAb) measurements are important for the evaluation of the immune response following infection, vaccination, or passive administration of investigational monoclonal or polyclonal antibodies. The standard assay for NAb measurement is a focus reduction neutralization test (FRNT) featuring live ANDV and must be completed under biosafety level (BSL)-3 conditions. In this study, we compared neutralization assays featuring infectious ANDV or vesicular stomatitis virus (VSV) pseudovirions decorated with ANDV glycoproteins for their ability to measure anti-ANDV NAbs from patient samples. Our studies demonstrate that VSV pseudovirions effectively measure NAb from clinical samples and have greater sensitivity compared to FRNT with live ANDV. Importantly, the pseudovirus assay requires less labor and sample materials and can be conducted at BSL-2.

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder.

The ability to reproduce the experimental structure of water around the sodium and potassium ions is a key test of the quality of interaction potentials due to the central importance of these ions in a wide range of important phenomena. Here, we simulate the Na+ and K+ ions in bulk water using three density functional theory functionals: (1) the generalized gradient approximation (GGA) based dispersion corrected revised Perdew, Burke, and Ernzerhof functional (revPBE-D3) (2) the recently developed strongly constrained and appropriately normed (SCAN) functional (3) the random phase approximation (RPA) functional for potassium. We compare with experimental X-ray diffraction (XRD) and X-ray absorption fine structure (EXAFS) measurements to demonstrate that SCAN accurately reproduces key structural details of the hydration structure around the sodium and potassium cations, whereas revPBE-D3 fails to do so. However, we show that SCAN provides a worse description of pure water in comparison with revPBE-D3. RPA also shows an improvement for K+, but slow convergence prevents rigorous comparison. Finally, we analyse cluster energetics to show SCAN and RPA have smaller fluctuations of the mean error of ion-water cluster binding energies compared with revPBE-D3.

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

[Statement from the Immunization Committee of the Chilean Infectious Diseases Society in reference to vaccine refusal and mandatory policy on vaccination]. / Posición del Comité Consultivo de Inmunizaciones de la Sociedad Chilena de Infectología en relación a los cuestionamientos de las vacunas y su obligatoriedad.

Although vaccines have had a tremendous impact in public health they are questioned by certain groups that consider them unnecessary or unsafe and argue in favor of the right to decide to be vacci nated or not. However vaccines must have special considerations because unlike other medical deci sions, not vaccinating has consequences not only for the individual but also for other members of the community. Immunizing a high proportion of the population limits the circulation of an infectious agent attaining what is called community or herd immunity that protects the susceptible members of the group. For this reason many countries consider vaccination mandatory as a responsibility of every citizen. This committee agrees with this view but thinks other strategies should be implemented as well, such as special educational efforts for the public and parents addressing benefits and real risks of vaccinating. Also health care professionals should be trained in vaccines. The notification system for adverse events currently available should be improved and be more accessible. Persons truly affected by adverse events due to vaccination should receive on time responses and be offered psychological and financial support. Finally all stakeholders should make coordinated efforts to work together to deliver messages that answer concerns on vaccines and bring confidence back to the public.

Posición del Comité Consultivo de Inmunizaciones de la Sociedad Chilena de Infectología en relación a los cuestionamientos de las vacunas y su obligatoriedad / Statement from the Immunization Committee of the Chilean Infectious Diseases Society in reference to vaccine refusal and mandatory policy on vaccination

Resumen: A pesar del enorme impacto de las vacunas en la salud de la población, estas han sido y son objeto de cuestionamientos por grupos que las consideran innecesarias o inseguras y argumentan que las personas tienen el derecho a decidir sobre si estas deben ser administradas o no. Sin embargo el uso de vacunas tiene connotaciones distintas a otras decisiones en salud, ya que no vacunar impacta no solo al individuo, sino también a la comunidad que lo rodea. El inmunizar a un alto porcentaje de la población permite limitar la circulación de los agentes infecciosos, logrando la llamada inmunidad comunitaria que protege a los no vacunados por razones médicas o porque son muy pequeños. Por esta razón muchos países han definido las vacunas como obligatorias. Como Comité Consultivo de Inmunizaciones nos parece que esta estrategia es correcta sin embargo debe ser acompañada por una política de educación de la población y personal de salud sobre los beneficios y riesgos reales de las va cunas. Así mismo es necesario introducir mejoras en el sistema de notificación de reacciones adversas a vacunas haciéndolo más accesible. Adicionalmente se debe dar respuesta oportuna a los afectados por supuestas o reales reacciones a vacunas y en los casos de eventos adversos graves efectivamente asociados a vacunas. Entregar cobertura económica y acompañamiento. Finalmente es esencial la coordinación entre los diferentes actores y comunicadores para transmitir mensajes que generen confianza y respondan a las inquietudes de la población de hoy en día.

Abstract: Although vaccines have had a tremendous impact in public health they are questioned by certain groups that consider them unnecessary or unsafe and argue in favor of the right to decide to be vacci nated or not. However vaccines must have special considerations because unlike other medical deci sions, not vaccinating has consequences not only for the individual but also for other members of the community. Immunizing a high proportion of the population limits the circulation of an infectious agent attaining what is called community or herd immunity that protects the susceptible members of the group. For this reason many countries consider vaccination mandatory as a responsibility of every citizen. This committee agrees with this view but thinks other strategies should be implemented as well, such as special educational efforts for the public and parents addressing benefits and real risks of vaccinating. Also health care professionals should be trained in vaccines. The notification system for adverse events currently available should be improved and be more accessible. Persons truly affected by adverse events due to vaccination should receive on time responses and be offered psychological and financial support. Finally all stakeholders should make coordinated efforts to work together to deliver messages that answer concerns on vaccines and bring confidence back to the public.

On-surface light-induced generation of higher acenes and elucidation of their open-shell character.

Acenes are an important class of polycyclic aromatic hydrocarbons which have recently gained exceptional attention due to their potential as functional organic semiconductors. Fundamentally, they are important systems to study the convergence of physico-chemical properties of all-carbon sp2-frameworks in the one-dimensional limit; and by virtue of having a zigzag edge topology they also provide a fertile playground to explore magnetism in graphenic nanostructures. The study of larger acenes is thus imperative from both a fundamental and applied perspective, but their synthesis via traditional solution-chemistry route is hindered by their poor solubility and high reactivity. Here, we demonstrate the on-surface formation of heptacene and nonacene, via visible-light-induced photo-dissociation of α-bisdiketone precursors on an Au(111) substrate under ultra-high vacuum conditions. Through combined scanning tunneling microscopy/spectroscopy and non-contact atomic force microscopy investigations, together with state-of-the-art first principles calculations, we provide insight into the chemical and electronic structure of these elusive compounds.

Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory.

The structure of the hydrated electron is a matter of debate as it evades direct experimental observation owing to the short life time and low concentrations of the species. Herein, the first molecular dynamics simulation of the bulk hydrated electron based on correlated wave-function theory provides conclusive evidence in favor of a persistent tetrahedral cavity made up by four water molecules, and against the existence of stable non-cavity structures. Such a cavity is formed within less than a picosecond after the addition of an excess electron to neat liquid water, with less regular cavities appearing as intermediates. The cavities are bound together by weak H-H bonds, the number of which correlates well with the number of coordinated water molecules, each type of cavity leaving a distinct spectroscopic signature. Simulations predict regions of negative spin density and a gyration radius that are both in agreement with experimental data.

Graphene Nanoribbons Derived from Zigzag Edge-Encased Poly( para-2,9-dibenzo[ bc, kl]coronenylene) Polymer Chains.

In this work, we demonstrate the bottom-up on-surface synthesis of poly( para-dibenzo[ bc, kl]-coronenylene) (PPDBC), a zigzag edge-encased analog of poly( para-phenylene) (PPP), and its lateral fusion into zigzag edge-extended graphene nanoribbons (zeeGNRs). Toward this end, we designed a dihalogenated di( meta-xylyl)anthracene monomer displaying strategic methyl groups at the substituted phenyl ring and investigated its applicability as precursor in the thermally induced surface-assisted polymerization and cyclodehydrogenation. The structure of the resulting zigzag edge-rich (70%) polymer PPDBC was unambiguously confirmed by scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM). Remarkably, by further thermal treatment at 450 °C two and three aligned PPDBC chains can be laterally fused into expanded zeeGNRs, with a ribbon width of nine ( N = 9) up to 17 ( N = 17) carbon atoms. Moreover, the resulting zeeGNRs exhibit a high ratio of zigzag (67%) vs armchair (25%) edge segments and feature electronic band gaps as low as 0.9 eV according to gaps quasiparticle calculations.

Efecto de la vacuna antineumocócica conjugada 10-valente en el área sur de Santiago de Chile, 2009-2015

[RESUMEN]. Objetivo. El objetivo de este estudio fue evaluar el efecto de la incorporación de la vacuna antineumococica 10-valente (PCV 10) en la incidencia de la enfermedad neumocócica invasora (ENI) y en la neumonía adquirida en la comunidad (NAC) en niños hospitalizados menores de 5 años en el área sur de Santiago de Chile. Métodos. Se realizó un estudio ecológico de la incidencia de ENI y NAC en menores de 5 años del área sur de Santiago de Chile de 2009 a 2015. Las fuentes de información utilizadas fueron las de los laboratorios de bacteriología de cuatro hospitales, del Instituto de Salud Pública de Chile (ISP) y los registros de egresos hospitalarios. Resultados. Un total de 6 461 casos de NAC y 173 casos de ENI fueron confirmados por el ISP, de los cuales 169 casos fueron diagnosticados en los laboratorios de bacteriología de los hospitales incluidos en el estudio. Al comparar la incidencia de casos de 2010 frente a 2011- 2015, la razón de incidencias (RI) de ENI se redujo 10% anualmente (p = 0,026) y la de NAC, 8% en el mismo período (p <0,001). El total de días cama ocupados en el período 2009-2015 fue de 39 565 con una mediana de días cama ocupados entre 4 y 5. Hasta 2012 fallecieron 7 niños y desde entonces no ha habido fallecimientos por estas enfermedades. Conclusiones. La incorporación de la vacuna PCV-10 en el Programa Nacional de Inmunizaciones tuvo un efecto positivo, con una reducción significativa de las ENI y NAC y de la ocupación de camas por ENI y evitó casos y muertes.

[ABSTRACT]. Objective. The objective of this study was to evaluate the impact of the introduction of the 10-valent pneumococcal conjugate vaccine (PCV10) on the incidence of invasive pneumococcal disease (IPD) and on community-acquired pneumonia (CAP) in hospi¬talized children under 5 years of age in the southern area of Santiago, Chile. Methods. An ecological study was conducted on the incidence of IPD and CAP in children under age 5 in the southern area of Santiago (Chile) from 2009 to 2015. The information used was from bacteriology laboratories in four hospitals, the Chilean Institute of Health Public (ISP), and hospital discharge records. Results. A total of 6,461 cases of CAP and 173 cases of IPD were confirmed by the ISP; 169 of these cases were diagnosed in the bacteriology laboratories of the hospitals included in the study. When the incidence of cases in 2010 was compared to 2011-2015, the incidence ratio (IR) of IPD declined 10% annually (p=0.026) and CAP declined by 8% in the same period (p<0.001). Days of hospitalization due to IPD were reduced by 39% (p<0.001). Between 2009 and 2012, seven children died, but since then there have been no deaths due to these diseases. Conclusions. The introduction of the PCV-10 vaccine into the National Immunization Program has had a positive effect, with a significant reduction in IPD and CAP and in days of hospitalization due to IPD, while preventing cases and deaths.

[RESUMO]. Objetivo. Avaliar o efeito da incorporação da vacina pneumocócica 10-valente (PCV 10) na incidência de doença pneumocócica invasiva (DPI) e pneumonia adquirida na comunidade (PAC) em crianças menores de cinco anos internadas em hospital. Métodos. Foi realizado um estudo ecológico da incidência de DPI e PAC em crianças menores de cinco anos na região sul de Santiago, no Chile, de 2009 a 2015. As fontes de informação usadas foram os registros dos laboratórios de bacteriologia de quatro hos¬pitais, dados do Instituto de Saúde Pública do Chile (ISP) e registros de altas hospitalares. Resultados. Ao todo, 6.461 casos de PAC e 173 casos de DPI foram confirmados pelo ISP, dos quais 169 casos foram diagnosticados nos laboratórios de bacteriologia dos hospitais participantes do estudo. Ao comparar a incidência de casos entre 2010 e o período de 2011–2015, observou-se um declínio de 10% na taxa de incidência anual de DPI (p = 0,026) e de 8% na de PAC no mesmo período (p<0,001). Os dias de leito ocu¬pado por DPI tiveram uma redução de 39% ao ano (p <0,001). Sete crianças morreram até 2012 e a partir daí não ocorreram mais mortes por estas doenças. Conclusões. A incorporação da vacina PCV-10 no programa nacional de vacinação surtiu um efeito positivo: houve uma redução significativa do número de casos de DPI e PAC e da ocupação de leitos por DPI e casos e mortes foram evitados.

Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis.

The GW method is routinely used to predict charged valence excitations in molecules and solids. However, the numerical techniques employed in the most efficient GW algorithms break down when computing core excitations as measured by X-ray photoelectron spectroscopy (XPS). We present a full-frequency approach on the real axis using a localized basis to enable the treatment of core levels in GW. Our scheme is based on the contour deformation technique and allows for a precise and efficient calculation of the self-energy, which has a complicated pole structure for core states. The accuracy of our method is validated by comparing to a fully analytic GW algorithm. Furthermore, we report the obtained core-level binding energies and their deviations from experiment for a set of small molecules and large polycyclic hydrocarbons. The core-level excitations computed with our GW approach deviate by less than 0.5 eV from the experimental reference. For comparison, we also report core-level binding energies calculated by density functional theory (DFT)-based approaches such as the popular delta self-consistent field (ΔSCF) method. Our implementation is optimized for massively parallel execution, enabling the computation of systems up to 100 atoms.