Vers una cultura d???acollida a la universitat : opini?? dels estudiants de primer de grau de la Universitat de Lleida sobre el Programa d???Acollida

Resumen basado en el de la publicaci??n

Lectura i literatura en les rutes liter??ries TIC

Resumen basado en el de la publicaci??n

Treballar la mem??ria hist??rica i aprendre cinema

Resumen basado en el de la publicaci??n

La formaci??n en competencias b??sicas : un reto para la administraci??n

Resumen basado en el de la publicaci??n

D'??Eduqueu les criatures!?? a ??Qui els va parir!?? : un fenomen medi??tic interessant.

Resumen basado en el de la publicaci??n

??De tothom, de cadasc????, un projecte amb punt i seguit

Resumen basado en el de la publicaci??n

El documental històric com a reflexió sobre l’ús i abús de la memòria

Aquest article estudia el documental històric amb la intenció de confrontar alguna de les controvèrsies que han sorgit sobre la idea de la reconstrucció històrica en el camp del cinema i de la televisió. El primer punt plantejat consisteix en l’actualització de la idea proposada per Marc Ferro de que cada pel•lícula és un document de mentalitats, partint de dues idees bàsiques: primer, que el cinema, a més de ser un document, té una història com a producte artístic i segon, que la documentació del passat ha de dur-se a terme sense caure en el que Tzevan Todorov diu els abusos de la memòria. El segon punt té a veure amb el problema de com la història és modificada donada la percepció que tenim de ella des d’un punt particular al present. Finalment, entra en el tema de la ètica amb la intenció de fer front al problema de les limitacions de l’acte de mostrar en un moment històric particular en que aquesta mostra ha estat transformada en una forma de banalització

Xarxa d’innovació docent sobre TIC i docència

Presentació de la Xarxa d’innovació docent sobre TIC i docència a la Jornada de Bones Pràctiques 2010

El Gran dia de Girona, un quadre singular

M. Lluïsa Faxedas, professora d'Història de l'Art Contemporani de la UdG i comissària de l'exposició "El gran dia de Girona, de Ramon Martí Alsina. Anatomia d'un quadre", ens parla breument de la importància d'aquest quadre dins la història de l'art català i de la seva recent restauració

Negative Fukui functions: new insights based on electronegativity equalization

The occurrence of negative values for Fukui functions was studied through the electronegativity equalization method. Using algebraic relations between Fukui functions and different other conceptual DFT quantities on the one hand and the hardness matrix on the other hand, expressions were obtained for Fukui functions for several archetypical small molecules. Based on EEM calculations for large molecular sets, no negative Fukui functions were found

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

Select-divide-and-conquer method for large-scale configuration interaction

A select-divide-and-conquer variational method to approximate configuration interaction (CI) is presented. Given an orthonormal set made up of occupied orbitals (Hartree-Fock or similar) and suitable correlation orbitals (natural or localized orbitals), a large N-electron target space S is split into subspaces S0,S1,S2,...,SR. S0, of dimension d0, contains all configurations K with attributes (energy contributions, etc.) above thresholds T0={T0egy, T0etc.}; the CI coefficients in S0 remain always free to vary. S1 accommodates KS with attributes above T1≤T0. An eigenproblem of dimension d0+d1 for S0+S 1 is solved first, after which the last d1 rows and columns are contracted into a single row and column, thus freezing the last d1 CI coefficients hereinafter. The process is repeated with successive Sj(j≥2) chosen so that corresponding CI matrices fit random access memory (RAM). Davidson's eigensolver is used R times. The final energy eigenvalue (lowest or excited one) is always above the corresponding exact eigenvalue in S. Threshold values {Tj;j=0, 1, 2,...,R} regulate accuracy; for large-dimensional S, high accuracy requires S 0+S1 to be solved outside RAM. From there on, however, usually a few Davidson iterations in RAM are needed for each step, so that Hamiltonian matrix-element evaluation becomes rate determining. One μhartree accuracy is achieved for an eigenproblem of order 24 × 106, involving 1.2 × 1012 nonzero matrix elements, and 8.4×109 Slater determinants

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electron densities obtained from conventional ab initio and density functional methodologies at their respective optimized geometries. This method has been applied to a series of small molecules which have experimentally known properties and molecular bonds of diverse degrees of ionicity and covalency. Results show that in most cases the electron densities obtained from density functional methodologies are of a similar quality than post-Hartree-Fock generalized densities. For molecules where Hartree-Fock methodology yields erroneous results, the density functional methodology is shown to yield usually more accurate densities than those provided by the second order Møller-Plesset perturbation theory

La Lectura a les comarques de Girona

Estat de la lectura a les comarques gironines. Es tracten temes com ara què significa llegir; la història de la lectura, especialment a les terres gironines; l’estat de l’analfabetisme tant absolut com funcional; el “Manifest d’Olot” i l’aprenentatge de la lectura