Theoretical calculations of an osmium molecular switch

Indexación: Web of Science; Scielo.ABSTRACT We have investigated the molecular, electronic and optical properties of the [Os(tpy-py)2]2+ complex (tpy-py = 4'-(4-pyridyl)-2,2':6',2"-terpyridine) and its protonated derivative [Os(tpy-pyH)2]4+ through Density Functional Relativistic calculations including Scalar and Spin Orbit corrections. The molecular geometry of the parent complex is not strongly modified by the protonation at the basic nitrogen atoms of the pyridine moieties of the terpyridine ligands in the complex. On the other hand, the optical properties of these complexes can be controlled by a change in the chemical acid-base environment, converting them into suitable materials to act as molecular switches or pH sensor devices.http://ref.scielo.org/54hzc

Antimicrobial resistance among migrants in Europe: a systematic review and meta-analysis

BACKGROUND: Rates of antimicrobial resistance (AMR) are rising globally and there is concern that increased migration is contributing to the burden of antibiotic resistance in Europe. However, the effect of migration on the burden of AMR in Europe has not yet been comprehensively examined. Therefore, we did a systematic review and meta-analysis to identify and synthesise data for AMR carriage or infection in migrants to Europe to examine differences in patterns of AMR across migrant groups and in different settings. METHODS: For this systematic review and meta-analysis, we searched MEDLINE, Embase, PubMed, and Scopus with no language restrictions from Jan 1, 2000, to Jan 18, 2017, for primary data from observational studies reporting antibacterial resistance in common bacterial pathogens among migrants to 21 European Union-15 and European Economic Area countries. To be eligible for inclusion, studies had to report data on carriage or infection with laboratory-confirmed antibiotic-resistant organisms in migrant populations. We extracted data from eligible studies and assessed quality using piloted, standardised forms. We did not examine drug resistance in tuberculosis and excluded articles solely reporting on this parameter. We also excluded articles in which migrant status was determined by ethnicity, country of birth of participants' parents, or was not defined, and articles in which data were not disaggregated by migrant status. Outcomes were carriage of or infection with antibiotic-resistant organisms. We used random-effects models to calculate the pooled prevalence of each outcome. The study protocol is registered with PROSPERO, number CRD42016043681. FINDINGS: We identified 2274 articles, of which 23 observational studies reporting on antibiotic resistance in 2319 migrants were included. The pooled prevalence of any AMR carriage or AMR infection in migrants was 25·4% (95% CI 19·1-31·8; I2 =98%), including meticillin-resistant Staphylococcus aureus (7·8%, 4·8-10·7; I2 =92%) and antibiotic-resistant Gram-negative bacteria (27·2%, 17·6-36·8; I2 =94%). The pooled prevalence of any AMR carriage or infection was higher in refugees and asylum seekers (33·0%, 18·3-47·6; I2 =98%) than in other migrant groups (6·6%, 1·8-11·3; I2 =92%). The pooled prevalence of antibiotic-resistant organisms was slightly higher in high-migrant community settings (33·1%, 11·1-55·1; I2 =96%) than in migrants in hospitals (24·3%, 16·1-32·6; I2 =98%). We did not find evidence of high rates of transmission of AMR from migrant to host populations. INTERPRETATION: Migrants are exposed to conditions favouring the emergence of drug resistance during transit and in host countries in Europe. Increased antibiotic resistance among refugees and asylum seekers and in high-migrant community settings (such as refugee camps and detention facilities) highlights the need for improved living conditions, access to health care, and initiatives to facilitate detection of and appropriate high-quality treatment for antibiotic-resistant infections during transit and in host countries. Protocols for the prevention and control of infection and for antibiotic surveillance need to be integrated in all aspects of health care, which should be accessible for all migrant groups, and should target determinants of AMR before, during, and after migration. FUNDING: UK National Institute for Health Research Imperial Biomedical Research Centre, Imperial College Healthcare Charity, the Wellcome Trust, and UK National Institute for Health Research Health Protection Research Unit in Healthcare-associated Infections and Antimictobial Resistance at Imperial College London

Envejecimiento de la población

•Actividades básicas de la vida diaria en personas mayores y factores asociados •Asociación entre depresión y posesión de mascotas en personas mayores •Calidad de vida en adultos mayores de Santiago aplicando el instrumento WHOQOL-BREF •Calidad de vida en usuarios con enfermedad de Parkinson, demencia y sus cuidadores, comuna de Vitacura •Caracterización de egresos hospitalarios de adultos mayores en Puerto Natales (2007-2009) •Comportamiento de las patologías incluidas como GES para el adulto mayor atendido en un Cesfam •Contribución de vitaminas y minerales a las ingestas recomendadas diarias en ancianos institucionalizados de Madrid •Estado de salud oral del paciente inscrito en el Programa de Visita Domiciliaria •Evaluación del programa de discapacidad severa en Casablanca con la matriz de marco lógico •Factores asociados a satisfacción vital en una cohorte de adultos mayores de Santiago, Chile •Pauta instrumental para la identificación de riesgos para el adulto mayor autovalente, en su vivienda •Perfil farmacológico del paciente geriátrico institucionalizado y posibles consecuencias en el deterioro cognitivo •Programa de cuidados paliativos y alivio del dolor en Puerto Natales •Rehabilitación mandibular implantoprotésica: efecto en calidad de vida relacionada con salud bucal en adultos mayores •Salud bucodental en adultos mayores autovalentes de la Región de Valparaíso •Transición epidemiológica y el estudio de carga de enfermedad en Brasi

May Measurement Month 2018: a pragmatic global screening campaign to raise awareness of blood pressure by the International Society of Hypertension

Aims Raised blood pressure (BP) is the biggest contributor to mortality and disease burden worldwide and fewer than half of those with hypertension are aware of it. May Measurement Month (MMM) is a global campaign set up in 2017, to raise awareness of high BP and as a pragmatic solution to a lack of formal screening worldwide. The 2018 campaign was expanded, aiming to include more participants and countries. Methods and results Eighty-nine countries participated in MMM 2018. Volunteers (≥18 years) were recruited through opportunistic sampling at a variety of screening sites. Each participant had three BP measurements and completed a questionnaire on demographic, lifestyle, and environmental factors. Hypertension was defined as a systolic BP ≥140 mmHg or diastolic BP ≥90 mmHg, or taking antihypertensive medication. In total, 74.9% of screenees provided three BP readings. Multiple imputation using chained equations was used to impute missing readings. 1 504 963 individuals (mean age 45.3 years; 52.4% female) were screened. After multiple imputation, 502 079 (33.4%) individuals had hypertension, of whom 59.5% were aware of their diagnosis and 55.3% were taking antihypertensive medication. Of those on medication, 60.0% were controlled and of all hypertensives, 33.2% were controlled. We detected 224 285 individuals with untreated hypertension and 111 214 individuals with inadequately treated (systolic BP ≥ 140 mmHg or diastolic BP ≥ 90 mmHg) hypertension. Conclusion May Measurement Month expanded significantly compared with 2017, including more participants in more countries. The campaign identified over 335 000 adults with untreated or inadequately treated hypertension. In the absence of systematic screening programmes, MMM was effective at raising awareness at least among these individuals at risk

Surgical site infection after gastrointestinal surgery in high-income, middle-income, and low-income countries: a prospective, international, multicentre cohort study

Background: Surgical site infection (SSI) is one of the most common infections associated with health care, but its importance as a global health priority is not fully understood. We quantified the burden of SSI after gastrointestinal surgery in countries in all parts of the world. Methods: This international, prospective, multicentre cohort study included consecutive patients undergoing elective or emergency gastrointestinal resection within 2-week time periods at any health-care facility in any country. Countries with participating centres were stratified into high-income, middle-income, and low-income groups according to the UN's Human Development Index (HDI). Data variables from the GlobalSurg 1 study and other studies that have been found to affect the likelihood of SSI were entered into risk adjustment models. The primary outcome measure was the 30-day SSI incidence (defined by US Centers for Disease Control and Prevention criteria for superficial and deep incisional SSI). Relationships with explanatory variables were examined using Bayesian multilevel logistic regression models. This trial is registered with ClinicalTrials.gov, number NCT02662231. Findings: Between Jan 4, 2016, and July 31, 2016, 13 265 records were submitted for analysis. 12 539 patients from 343 hospitals in 66 countries were included. 7339 (58·5%) patient were from high-HDI countries (193 hospitals in 30 countries), 3918 (31·2%) patients were from middle-HDI countries (82 hospitals in 18 countries), and 1282 (10·2%) patients were from low-HDI countries (68 hospitals in 18 countries). In total, 1538 (12·3%) patients had SSI within 30 days of surgery. The incidence of SSI varied between countries with high (691 [9·4%] of 7339 patients), middle (549 [14·0%] of 3918 patients), and low (298 [23·2%] of 1282) HDI (p < 0·001). The highest SSI incidence in each HDI group was after dirty surgery (102 [17·8%] of 574 patients in high-HDI countries; 74 [31·4%] of 236 patients in middle-HDI countries; 72 [39·8%] of 181 patients in low-HDI countries). Following risk factor adjustment, patients in low-HDI countries were at greatest risk of SSI (adjusted odds ratio 1·60, 95% credible interval 1·05–2·37; p=0·030). 132 (21·6%) of 610 patients with an SSI and a microbiology culture result had an infection that was resistant to the prophylactic antibiotic used. Resistant infections were detected in 49 (16·6%) of 295 patients in high-HDI countries, in 37 (19·8%) of 187 patients in middle-HDI countries, and in 46 (35·9%) of 128 patients in low-HDI countries (p < 0·001). Interpretation: Countries with a low HDI carry a disproportionately greater burden of SSI than countries with a middle or high HDI and might have higher rates of antibiotic resistance. In view of WHO recommendations on SSI prevention that highlight the absence of high-quality interventional research, urgent, pragmatic, randomised trials based in LMICs are needed to assess measures aiming to reduce this preventable complication

Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view

Complexity is a concept that is being considered in chemistry as it has shown potential to revealinteresting phenomena. Thus, it is possible to study chemical phenomena in a new approachcalled systems chemistry. The systems chemistry has an organization and function, which areregulated by the interactions among its components. At the simplest level, noncovalent interac-tions between molecules can lead to the emergence of large structures. Consequently, it is pos-sible to go from the molecular to the supramolecular systems chemistry, which aims to developchemical systems highly complex through intra- and intermolecular forces. Proper use of theinteractions previously mentioned allow a glimpse of supramolecular system chemistry in manytasks such as structural properties reflecting certain behaviors in the chemistry of materials, forexample, electrical and optical, processes of molecular recognition and among others. In the lasttime, within this area, inorganic supramolecular systems chemistry has been developed. Thosesystems have a structural orientation which is defined by certain forces that predominate in theassociations among molecules. It is possible to recognize these forces as hydrogen bonding,π-πstacking, halogen bonding, electrostatic, hydrophobic, charge transfer, metal coordination, andmetallophilic interactions. The presence of these forces in supramolecular system yields certainproperties such as light absorption and luminescence. The quantum theoretical modeling playsan important role in the designing of the supramolecular system. The goal is to apply supramo-lecular principles in order to understand the associated forces in many inorganic molecules thatinclude heavy metals for instance gold, platinum, and mercury. Relevant systems will be studiedin detail, considering functional aspects such as enhanced coordination of functionalized molec-ular self-assembly, electronic and optoelectronic properties

A comparative study between post-Hartree–Fock methods and density functional theory in closed-shell aurophilic attraction

Artículo de publicación ISIThe inter- and intramolecular aurophilic [ClAuPH3]2, [S(AuPH3)2] and [AuPH3]4 2+ interactions were studied using ab initio post-Hartree–Fock and DFT methodologies. The post-Hartree–Fock methods provide results closer to the experimental data than DFT-based methods. It is possible to highlight the results obtained by the SCS-MP2 and CCSD(T) methods. In the classic [ClAuPH3]2 dimer, the aurophilic interaction is driven by the induction and dispersion terms. When DFT is used, the best results of geometry and interaction energy are obtained with the PW91 level. We find -D3 Grimme correction, M06HF, M06L, M06 M062X, M052X, CAM-B3LYP and LC-xPBE provided results of similar accuracy as MP2

Palmitic acid and hexadecylamine molecules assdsorbed on titania surface in hybrid composites. Effect of surfactants using density functional theory

© 2017 Elsevier B.V.A complete theoretical characterization of the factors involved in the stabilization of hybrid laminar composites is reported, with the purpose of understanding the main interactions involved in the formation of these types of systems. The models were built using two different surfactants: hexadecylamine (HDA) and palmitic acid (PAc), on a cluster of titania (TiO2) which represents its anatase crystalline phase. We explored the relevance of the titania-surfactant and surfactant-surfactant interactions, and of the protonation state of the palmitic acid in the stabilization of the hybrid laminar composites. The results were rationalized using energy decomposition analysis (EDA) and the non-covalent interaction index (NIC). The interaction energies between HDA and the TiO2 surface without the contribution of the dispersion forces were −25 kcal/mol and −29 kcal/mol for the (1 0 0) and (1 01 ) surfaces, respectively. These results suggest the formation of a donor-accept

Fronteras, movilidades humanas, políticas y desarrollo en Latinoamérica

En la actualidad las fronteras constituyen unos de los principales contextos donde se materializan todo tipo de problemáticas de la región. Por su dinámica, la frontera obliga a tener una mirada muy amplia al ser un espacio con variedad de actores individuales, sociales, económicos, políticos e institucionales. El presente libro es el esfuerzo conjunto de la Red Latinoamericana de Estudios Fronterizos (RELATEF), la Red de Movilidad Humana colombo-venezolana y la Universidad de Santander de Cúcuta, quienes hemos venido trabajando intensamente desde hace varios años, a través de seminarios, conferencias y congresos en el estudio de los problemas de la frontera en la región latinoamericana. Los trabajos que se incluyen en esta obra son algunas de las muchas investigaciones que se han presentado y discutido, con lo cual se demuestra la riqueza del trabajo realizado como redes respecto de la movilidad humana, las políticas y el desarrollo en las fronteras

Iniciativas para el Desarrollo Agroalimentario y Agroindustrial del Istmo de Tehuantepec 2022 - No.7

Participantes: Ramón Jiménez López, Director General del Instituto Nacional de México. Héctor Ramírez Reyes, Unidad de Desarrollo Regional y Bienestar Social del corredor Interoceánico del Istmo de Tehuantepec. Salvador Fernández Rivera, Coordinador General de Desarrollo Rural de la Secretaría de Agricultura y Desarrollo Rural. Javier Delgado Mendoza, Director General del Fidecomiso de Riesgo Compartido. Víctor López Leiva, secretario del Fomento Agroalimentario y Desarrollo Rural. Fernando Toledo Toledo, Director del Instituto Tecnológico de Oaxaca. José Manuel Martínez, Director del Instituto Tecnológico del Valle de Etla. Mario Robles, Subsecretario de Agronegocios Luis Roberto Llanos Miranda, Director General de Promoción de Proyectos de Inversión de FOCIR Héctor Raúl Marcue Diego, Director Ejecutivo de Apoyo a los Agronegocios de FIRCO. José Antonio Cortés Barrientos, Director General Adjunto de Negocios FIRA. David Ojeda Yáñez, Director General de SOFOM Kaptal Mujer de Oaxaca. Laura Elena Garza Bueno, panelista. Miguel Gallo Reynoso, Director General de Grupo Paisano.Tema: Mercados, financiamiento y asociativida