On the Development of Early Algebraic Thinking. 'Sobre el desarrollo del pensamiento algebraico temprano'.

Resumen basado en el de la publicación

Development of different spatial frames of reference for orientation in small-scale environments

Resumen tomado de la publicación

Distinguishing schemes and tasks in children's development of multiplicative reasoning

Resumen basado en el de la publicación

Factors and work conditions shaping the development of professional identity of it teachers in Polaland

Monogr??fico con el t??tulo: "La investigaci??n sobre la identidad profesional del profesorado en Europa???

Guidelines based on validity criteria for the development of multiple choice items

Resumen tomado de la publicaci??n

Metacognition as scaffolding for the development of listening comprehension in a social MALL app

Resumen basado en el de la publicaci??n

Contribution of the research component in internship reports to the development of didactic knowledge of mathematics

Monogr??fico con el t??tulo: " Formaci??n de profesores. Perspectivas de Brasil, Colombia, Espa??a y Portugal"

Implementation and application of basis set superposition error-correction schemes to the theoretical modeling of weak intermolecular interactions

This thesis deals with the so-called Basis Set Superposition Error (BSSE) from both a methodological and a practical point of view. The purpose of the present thesis is twofold: (a) to contribute step ahead in the correct characterization of weakly bound complexes and, (b) to shed light the understanding of the actual implications of the basis set extension effects in the ab intio calculations and contribute to the BSSE debate. The existing BSSE-correction procedures are deeply analyzed, compared, validated and, if necessary, improved. A new interpretation of the counterpoise (CP) method is used in order to define counterpoise-corrected descriptions of the molecular complexes. This novel point of view allows for a study of the BSSE-effects not only in the interaction energy but also on the potential energy surface and, in general, in any property derived from the molecular energy and its derivatives A program has been developed for the calculation of CP-corrected geometry optimizations and vibrational frequencies, also using several counterpoise schemes for the case of molecular clusters. The method has also been implemented in Gaussian98 revA10 package. The Chemical Hamiltonian Approach (CHA) methodology has been also implemented at the RHF and UHF levels of theory for an arbitrary number interacting systems using an algorithm based on block-diagonal matrices. Along with the methodological development, the effects of the BSSE on the properties of molecular complexes have been discussed in detail. The CP and CHA methodologies are used for the determination of BSSE-corrected molecular complexes properties related to the Potential Energy Surfaces and molecular wavefunction, respectively. First, the behaviour of both BSSE-correction schemes are systematically compared at different levels of theory and basis sets for a number of hydrogen-bonded complexes. The Complete Basis Set (CBS) limit of both uncorrected and CP-corrected molecular properties like stabilization energies and intermolecular distances has also been determined, showing the capital importance of the BSSE correction. Several controversial topics of the BSSE correction are addressed as well. The application of the counterpoise method is applied to internal rotational barriers. The importance of the nuclear relaxation term is also pointed out. The viability of the CP method for dealing with charged complexes and the BSSE effects on the double-well PES blue-shifted hydrogen bonds is also studied in detail. In the case of the molecular clusters the effect of high-order BSSE effects introduced with the hierarchical counterpoise scheme is also determined. The effect of the BSSE on the electron density-related properties is also addressed. The first-order electron density obtained with the CHA/F and CHA/DFT methodologies was used to assess, both graphically and numerically, the redistribution of the charge density upon BSSE-correction. Several tools like the Atoms in Molecules topologycal analysis, density difference maps, Quantum Molecular Similarity, and Chemical Energy Component Analysis were used to deeply analyze, for the first time, the BSSE effects on the electron density of several hydrogen bonded complexes of increasing size. The indirect effect of the BSSE on intermolecular perturbation theory results is also pointed out It is shown that for a BSSE-free SAPT study of hydrogen fluoride clusters, the use of a counterpoise-corrected PES is essential in order to determine the proper molecular geometry to perform the SAPT analysis.

Theoretical study of catalytic reactions of carbenes: haptotropic rearrangements and the Dötz reaction

En aquesta tesi s'han estudiat mecanismes de reaccions de cicloanulació en carbens de Fischer a través de mètodes teòrics, concretament fent servir el nivell de teoria B3LYP/(Wachters' basis / 6-31G**). Els alcoxi- i amino carbens de pentacarbonil crom, ja siguin vinílics o aromàtics, reaccionen amb acetilè per produir fenols, naftols o derivats ciclopentadiè o indè substituïts amb el Cr(CO)3 coordinat, d'una manera regioselectiva. L'objectiu d'aquest treball és discutir ambudes reaccions competitives particularment a la reacció de Dötz, la qual durant els darrers anys ha estat explorada experimentalment per W.D. Wulff, C.P. Casey, R. Aumann i J. Barluenga entre altres diferents propostes mecanístiques. A més K.H. Dötz va demostrar que la coordinació del Cr(CO)3, un cop l'anell ja està format, pot patir canvis haptotròpics, és a dir, la caminada del complex metàl·lic d'un anell a un altre -generalment almenys substituït- canviant la seva hapticitat (coordinació pi amb els membres de l'anell). Llavors, s'han estudiat les migracions haptotròpiques intramoleculars en petits hidrocarbons aromàtics policíclics amb l'objectiu d'analitzar les rutes de reacció per les quals aquestes reaccions es porten a terme

Development of practical methodology and indicators for on-farm animal welfare assessment

163 p.

Towards a Theoretical Understating of How to Study the State: Governmentality, Power and Governmental Regimes

Artículo teórico que se origina a partir de un proyecto más amplio que investiga la construcción del Plan Nacional del Buen Vivir 2013-2017 (PNBV 2013-2017) en Ecuador. Su primordial preocupación teórica es responder a la siguiente pregunta: cómo estudiar los procesos de formación del Estado en Ecuador desde el año 2008. El documento responde a esta amplia cuestión argumentando, a nivel general, que el Estado se reproduce en parte mediante la creación de espacios donde efectivamente puede intervenir en la sociedad. Este trabajo se refiere, por lo tanto, con el examen de las formas particulares en que los Estados penetran la sociedad a través de regímenes gubernamentales. En términos más específicos, este trabajo sostiene que los procesos de intervención del Estado pueden ser ampliamente entendidos por la observación de tres procesos complementarios e interrelacionados: a. La forma en la que el Estado busca legitimar su presencia en la sociedad; b. Prácticas gubernamentales: las formas en las que el Estado aprende, organiza, distribuye y en última instancia crea campos específicos de intervención; c. El ejercicio de diferentes y complementarias modalidades de poder. En base a los citados elementos analiza la construcción de un "régimen gubernamental".

The role of nonhydrostatic dynamics in controlling development of a surface ocean front

Numerical studies of surface ocean fronts forced by inhomogeneous buoyancy loss show nonhydrostatic convective plumes coexisting with baroclinic eddies. The character of the vertical overturning depends sensitively on the treatment of the vertical momentum equation in the model. It is less well known how the frontal evolution over scales of O(10 km) is affected by these dynamics. Here, we compare highly resolved numerical experiments using nonhydrostatic and hydrostatic models and the convective-adjustment parametrization. The impact of nonhydrostatic processes on average cross-frontal transfer is weak compared to the effect of the O(1 km) scale baroclinic motions. For water-mass distribution and formation rate nonhydrostatic dynamics have similar influence to the baroclinic eddies although adequate resolution of the gradients in forcing fluxes is more important. The overall implication is that including nonhydrostatic surface frontal dynamics in ocean general circulation models will have only a minor effect on scales of O(1 km) and greater.

Development of a methodology to investigate the importance of chemical speciation on the bioavailability of contaminants to Eisenia andrei

The uptake of metals by earthworms occurs predominantly via the soil pore water, or via an uptake route which is related to the soil pore water metal concentration. However, it has been suggested that the speciation of the metal is also important. A novel technique is described which exposes Eisenia andrei Bouche to contaminant bearing solutions in which the chemical factors affecting its speciation may be individually and systematically manipulated. In a preliminary experiment, the LC50 for copper nitrate was 0.046 mg l(-1) (95 % confidence intervals: 0.03 and 0.07 mg l(-1)). There was a significant positive correlation between earthworm mortality and bulk copper concentration in solution (R-2 = 0.88, P less than or equal to 0.001), and a significant positive increase in earthworm tissue copper concentration with increasing copper concentration in solution (R-2 = 0.97, P less than or equal to 0.001). It is anticipated that quantifying the effect of soil solution chemical speciation on copper bioavailability will provide an excellent aid to understanding the importance of chemical composition and the speciation of metals, in the calculation of toxicological parameters.