Electron Propagator Methods for Vertical Electron Detachment Energies of Anions: Benchmarks and Case Studies.

Ab initio electron propagator methods are efficient and accurate means of calculating vertical electron detachment energies of closed-shell, molecular anions with nuclei from the first three periods. Basis set extrapolations enable definitive comparisons between electron propagator results and benchmarks defined by total energy differences obtained with coupled-cluster, single, double, plus perturbative triple substitution theory. The best compromises of accuracy and efficiency are provided by the renormalized, partial third-order, diagonal (P3+) self-energy and by the nondiagonal, renormalized, second-order (NR2) approximation. The outer-valence Green function, the two-particle-one-hole Tamm-Dancoff approximation, the third-order algebraic diagrammatic construction, and the renormalized third-order methods also are examined. A detailed analysis of errors for small anions is performed. Case studies include F-(H2O) and Cl-(H2O) complexes, C5H5-, two P2N3- pentagonal rings, and a superhalide, Al(BO2)4-, whose electron detachment energy is more than double those of the halide anions. These applications illustrate the versatility of electron propagator methods, their utility for interpreting negative-ion photoelectron spectra, and their promise in the discovery of unusual properties and patterns of chemical bonding. Composite methods, which combine basis set effects calculated at the relatively efficient diagonal, second-order level and higher correlation effects calculated with small basis sets, provide excellent estimates of basis set-extrapolated P3+ or NR2 results and facilitate applications to large molecules. In the P3+ and NR2 methods, a judicious choice of low-order couplings between hole operators that correspond to the assumptions of Koopmans's theorem and operators that describe final-state relaxation and polarization and initial-state correlation leads to predictive accuracy, computational efficiency, and interpretive lucidity.

Whole body vibration training improves vibration perception threshold in healthy young adults: A randomized clinical trial pilot study.

OBJECTIVES: Loss of foot sensitivity is a relevant parameter to assess and prevent in several diseases. It is crucial to determine the vibro-tactile sensitivity threshold response to acute conditions to explore innovative monitor tools and interventions to prevent and treat this challenge. The aims were: 1) to analyze the acute effects of a single whole body vibration session (4min-18Hz-4mm) on vibro-tactile perception threshold in healthy young adults. 2) to analyze the 48 hours effects of 3 whole body vibration sessions on vibro-tactile perception threshold in healthy young adults. METHODS: A randomized controlled clinical trial over 3 sessions of whole body vibration intervention or 3 sessions of placebo intervention. Twenty-eight healthy young adults were included: 11 experimental group and 12 placebo group. The experimental group performed 3 sessions of WBV while the placebo group performed 3 sessions of placebo intervention. RESULTS: The vibro-tactile threshold increased right after a single WBV session in comparison with placebo. Nevertheless, after 3 whole body vibration sessions and 48 hours, the threshold decreased to values lower than the initial. CONCLUSIONS: The acute response of the vibro-tactile threshold to one whole body vibration session increased, but the 48 hours short-term response of this threshold decreased in healthy young adults.

NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules.

Two accurate and computationally efficient electron-propagator (EP) methods for calculating the valence, vertical ionization energies (VIEs) of closed-shell molecules have been identified through comparisons with related approximations. VIEs of a representative set of closed-shell molecules were calculated with EP methods using 10 basis sets. The most easily executed method, the diagonal, second-order (D2) EP approximation, produces results that steadily rise as basis sets are improved toward values based on extrapolated coupled-cluster singles and doubles plus perturbative triples calculations, but its mean errors remain unacceptably large. The outer valence Green function, partial third-order and renormalized partial third-order methods (P3+), which employ the diagonal self-energy approximation, produce markedly better results but have a greater tendency to overestimate VIEs with larger basis sets. The best combination of accuracy and efficiency with a diagonal self-energy matrix is the P3+ approximation, which exhibits the best trends with respect to basis-set saturation. Several renormalized methods with more flexible nondiagonal self-energies also have been examined: the two-particle, one-hole Tamm-Dancoff approximation (2ph-TDA), the third-order algebraic diagrammatic construction or ADC(3), the renormalized third-order (3+) method, and the nondiagonal second-order renormalized (NR2) approximation. Like D2, 2ph-TDA produces steady improvements with basis set augmentation, but its average errors are too large. Errors obtained with 3+ and ADC(3) are smaller on average than those of 2ph-TDA. These methods also have a greater tendency to overestimate VIEs with larger basis sets. The smallest average errors occur for the NR2 approximation; these errors decrease steadily with basis augmentations. As basis sets approach saturation, NR2 becomes the most accurate and efficient method with a nondiagonal self-energy.

Valence-bound and diffuse-bound anions of 5-azauracil.

Structures, isomerization energies, and electron binding energies of 5-azauracil and its anions have been calculated ab initio with perturbative, coupled-cluster, and electron-propagator methods. Tautomeric structures, including those produced by proton transfer to a CH group, have been considered. Dyson orbitals and pole strengths from electron-propagator calculations validated a simple, molecular-orbital picture of anion formation. In one case, an electron may enter a delocalized π orbital, yielding a valence-bound (VB) anion with a puckered ring structure. The corresponding electron affinity is 0.27 eV; the vertical electron detachment energy (VEDE) of this anion 1.05 eV. An electron also may enter a molecular orbital that lies outside the nuclear framework, resulting in a diffuse-bound (DB) anion. In the latter case, the electron affinity is 0.06 eV and the VEDE of the DB anion is 0.09 eV. Another VB isomer that is only 0.02 eV more stable than the neutral molecule has a VEDE of 2.0 eV.

Fiabilidad de la prueba Fall Risk de la plataforma Biodex Balance System® en las personas mayores institucionalizadas con miedo a caerse mediante test-retest de 12 semanas / Reliability of fall risk test of the Biodex Balance System ® platform in institutionalized elderly with fear of falling by 12 weeks test-retest

Introducción. El objetivo del presente estudio es analizar la fiabilidad de la prueba Fall Risk (FR) de la plataforma Biodex Balance System® (BBS) en las personas mayores institucionalizadas con miedo a caerse mediante un test-retest de 12 semanas. Material y métodos. Participaron en el estudio 14 personas mayores institucionalizadas (75,64 ± 7,47 años; 74,29 ± 15,52 kg) con miedo a caerse (puntuación FES- I = 32,57 ± 7,52). Se realizó un test-retest de 12 semanas. Cada sujeto realizó 3 ensayos (20 s cada uno) en cada medición en la plataforma BBS a nivel 8 con un descanso de 10 s entre ensayos. Para cada medición se tomó la media de los 3 ensayos. Resultados. La fiabilidad relativa de la prueba descrita fue excelente (CCI = 0,97). En cuanto a la fiabilidad absoluta se obtuvo un error estándar de medida (EEM) del 9,9% y un mínimo cambio real (MCR) de 27,4%. La fiabilidad de la plataforma BBS usando el método Bland-Altman mostró que el error sistemático (diferencia de medias entre el test-retest) para la prueba FR fue 0,25 (bias). Conclusión. La puntuación obtenida en la prueba FR evaluada con la plataforma BBS es replicable para las mediciones de equilibrio dinámico y riesgo de caída en personas mayores institucionalizadas con miedo a caerse. Este estudio proporciona nuevos datos para la interpretación de los cambios producidos en la puntuación de la prueba FR de BBS tras la aplicación de programas de actividad física en esta población (AU)

Introduction. The aim of the present study was to analyze the reliability of the Fall Risk (FR) test of the Biodex Balance System® (BBS) platform in institutionalized elderly with fear of falling using a 12-weeks test-retest. Material and methods. Fourteen institutionalized elderly (n=14; 75.64±7.47 years; 74.29±15.52 kg) with fear of falling (FES- I score=32.57±7.52) participated in this study. A 12-week test-retest was performed. Each subject performed 3 trials (20 s each) for each measurement in the BBS platform at level 8 with a rest of 10 s between trials. The mean of the three trials was taken for each measurement. Results. The relative reliability of the described test was excellent (ICC=0,97). Regarding absolute reliability, a 9.9% standard error of measurement (SEM) was obtained with a 27.4% small real difference (SRD). The reliability of the BBS platform using Bland-Altman method showed that the systematic error (mean difference between test-retest) for the FR test was 0,25 (bias). Conclusion. The score obtained in the FR test evaluated with BBS platform is replicable for measurements of dynamic balance and fall risk in institutionalized elderly with fear of falling. This study provides new data for interpreting changes in the FR test score on BBS after the application of physical activity programs in this population (AU)

Fiabilidad test-retest de dinamometría manual en personas con secuelas de poliomielitis paralítica / Test-retest reliability of hand grip in people with paralytic poliomyelitis sequelae

Introducción. Las personas con secuelas de poliomielitis paralítica necesitan en la mayoría de los casos de bastones ingleses y ortesis para realizar las actividades diarias como mantener la postura corporal, caminar, etc. a fin de no sufrir un detrimento en su calidad de vida. Por ello, es necesario determinar los índices de fiabilidad (absolutos y relativos) en un test de dinamometría manual que indique la fuerza de los músculos flexores de ambas manos para así comprobar la efectividad de un programa de actividad física en esta población. Material y método. Se aplicó un protocolo de medición de la fuerza de prensión de ambas manos con un dinamómetro manual en 2 ocasiones con un intervalo de 12 semanas a una muestra de 18 personas con secuelas de poliomielitis paralítica. El análisis estadístico consistió en el calculo de los índices de fiabilidad relativa (coeficiente de correlación intraclase) y absoluta (error estándar de medida y mínima diferencia real) y la representación de las diferencias individuales mediante gráficos de Bland-Altman. Resultados y discusión. los resultados obtenidos muestran un coeficiente de correlación intraclase alto así como índices de error absoluto bajos. La medición de la fuerza de los músculos flexores de ambas manos en personas con SPP mediante dinamometría manual presenta una consistencia temporal alta y un escaso error de medida por lo que puede ser considerado como método para medir la eficacia de programas de terapia física con una duración inferior a 12 semanas (AU)

Introduction. Persons having Polio Paralytic Sequelae must use walking canes and orthosis in most cases to perform daily activities such as maintaining posture, walking, etc. in order to maintain their quality of life. Therefore, reliability indexes (absolute and relative) should be determined in a hand held dynamometry test indicating the strength of the flexor muscles of both hands in order to verify the effectiveness of a physical activity program for this population. Material and Method. A protocol for measuring grip strength in both hands using a manual dynamometer two times separated by a 12-week interval was applied in a sample of 18 persons with Polio Paralytic Sequelae. Statistical analysis was made by calculating rates of relative (intraclass correlation coefficient) and absolute reliability indexes (standard error of measurement and smallest real difference) and representation of individual differences by Bland-Altman plots. Results and Discussion. The results obtained show a high intraclass correlation coefficient and low absolute error rates. Measuring the strength of the flexor muscles of both hands in SPP patients by hand grip dynamometer show a high temporal consistency and a low measurement error so this can be considered as a method to measure the effectiveness of physiotherapy programs of 12 weeks or less (AU)

Use of the Children's Depression Rating Scale in an inpatient psychiatric population.

The Children's Depression Rating Scale is a useful and reliable instrument for measuring the severity of depression in children. The scale was initially used in a pediatric liaison population. This study reports its use in consecutive admissions to a child inpatient unit. Systematic evaluations of the children resulted in many diagnoses of depression which were missed by the clinical staff. Two relatively inexperienced raters did nearly as well as two raters who originated the scale, suggesting that the CDRS may have practical utility in many settings.