Compositional amalgamations and balances: a critical approach

The amalgamation operation is frequently used to reduce the number of parts of compositional data but it is a non-linear operation in the simplex with the usual geometry, the Aitchison geometry. The concept of balances between groups, a particular coordinate system designed over binary partitions of the parts, could be an alternative to the amalgamation in some cases. In this work we discuss the proper application of both concepts using a real data set corresponding to behavioral measures of pregnant sows

Didactics–promoting collaborative work and personal learning environment. Critical, creative and autonomous roles in a competitive society

School has evolved from a place where knowledge is provided to a place where learners are helped to develop their professional and social skills. Consequently, education must evolve through big challenges in order to face the changes of society in the XXIst century

Critical thoughts on computing atom condensed Fukui functions

Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter approach corresponds in general with a population difference expression. The Mulliken approach does not depend on the approach taken but has some computational drawbacks. The different resulting expressions are tested for a wide set of molecules. In practice one must make seemingly arbitrary choices about how to compute condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory

Critical analysis and extension of the Hirshfeld atoms in molecules

The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule is critically investigated, and several difficulties are highlighted. It is shown that these difficulties are mitigated by an alternative, iterative version, of the Hirshfeld partitioning procedure. The iterative scheme ensures that the Hirshfeld definition represents a mathematically proper information entropy, allows the Hirshfeld approach to be used for charged molecules, eliminates arbitrariness in the choice of the promolecule, and increases the magnitudes of the charges. The resulting "Hirshfeld-I charges" correlate well with electrostatic potential derived atomic charges

Ramon Martí d'Eixalà: un exponent de l'Escola Jurídica Catalana del segle XIX

L'objectiu d'aquesta tesi doctoral és analitzar el llegat jurídic de Ramon Martí d'Eixalà, especialment els seus manuals de dret mercantil i dret civil. En aquest sentit, cal recordar que Ramon Martí d'Eixalà va viure en el segle XIX, moment en el qual s'havien iniciat una sèrie de canvis econòmics i socials profunds. El seu manual de dret mercantil, Instituciones de derecho mercantil de España fou molt més reconegut que el Tratado elementar del derecho civil romano y español. Doncs, el manual de dret mercantil fou recomanat com a llibre de text pels estudis de Jurisprudència durant varis anys, mentre que el manual de dret civil mai va formar part del llistat de manuals elaborat pel govern. A més, la filosofia britànica ocupa una part important de la investigació, ja que Ramon Martí d'Eixalà coneixia el pensament britànic i va introduir la filosofia del sentit comú a Catalunya.