997 resultados para Oxidative variables


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El t??tulo aparece en espa??ol y, a continuaci??n, el t??tulo traducido al ingl??s: ???How to Organize a Quality Scientific Congress? Keys and Variables of Succes of the XV National and V Iberoamerican Congress of Pedagogy'

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Resumen tomado de la publicación

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Monogr??fico con el t??tulo: "Orientaci??n en acci??n"

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To obtain a state-of-the-art benchmark potential energy surface (PES) for the archetypal oxidative addition of the methane C-H bond to the palladium atom, we have explored this PES using a hierarchical series of ab initio methods (Hartree-Fock, second-order Møller-Plesset perturbation theory, fourth-order Møller-Plesset perturbation theory with single, double and quadruple excitations, coupled cluster theory with single and double excitations (CCSD), and with triple excitations treated perturbatively [CCSD(T)]) and hybrid density functional theory using the B3LYP functional, in combination with a hierarchical series of ten Gaussian-type basis sets, up to g polarization. Relativistic effects are taken into account either through a relativistic effective core potential for palladium or through a full four-component all-electron approach. Counterpoise corrected relative energies of stationary points are converged to within 0.1-0.2 kcal/mol as a function of the basis-set size. Our best estimate of kinetic and thermodynamic parameters is -8.1 (-8.3) kcal/mol for the formation of the reactant complex, 5.8 (3.1) kcal/mol for the activation energy relative to the separate reactants, and 0.8 (-1.2) kcal/mol for the reaction energy (zero-point vibrational energy-corrected values in parentheses). This agrees well with available experimental data. Our work highlights the importance of sufficient higher angular momentum polarization functions, f and g, for correctly describing metal-d-electron correlation and, thus, for obtaining reliable relative energies. We show that standard basis sets, such as LANL2DZ+ 1f for palladium, are not sufficiently polarized for this purpose and lead to erroneous CCSD(T) results. B3LYP is associated with smaller basis set superposition errors and shows faster convergence with basis-set size but yields relative energies (in particular, a reaction barrier) that are ca. 3.5 kcal/mol higher than the corresponding CCSD(T) values

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In the last few years, many researchers have studied the presence of common dimensions of temperament in subjects with symptoms of anxiety. The aim of this study is to examine the association between temperamental dimensions (high negative affect and activity level) and anxiety problems in clinical preschool children. A total of 38 children, ages 3 to 6 years, from the Infant and Adolescent Mental Health Center of Girona and the Center of Diagnosis and Early Attention of Sabadell and Olot were evaluated by parents and psychologists. Their parents completed several screening scales and, subsequently, clinical child psychopathology professionals carried out diagnostic interviews with children from the sample who presented signs of anxiety. Findings showed that children with high levels of negative affect and low activity level have pronounced symptoms of anxiety. However, children with anxiety disorders do not present different temperament styles from their peers without these pathologies

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In this thesis a review of the state of the art on empowerment is found. A proposal is put forward for a model of the effective variables of empowerment, a new theoretical model that provides a distinct classification of individual variables. The model consists of four metavariables called reciprocal, unidirectional, shared and reflexive. Finally, a measurement tool for measuring and representing these variables graphically is described, including its process of elaboration through a preliminary pilot study that served to refine and improve the questionnaire. Both the model and the instrument proposed aim to determine the state of the primary variables involved in determining the predisposition and potential of a working group towards empowerment. With the measurement tool both organisational, departmental, working group and/or individual data can be obtained. This instrument can help companies and organisations to discover the limitations existing within a working group and act in consequence.