El método de superposición adquiere una importancia vital en los gabinetes de identificación modernos. La técnica bidimensional de superposición radiografia/fotografia permite desarrollar una técnica no destructiva y aplicable en casos especiales, tales como los carbonizados y los cadáveres irreconocibles de grandes catástrofes. Los objetivos principales de este trabajo son: 1) Desarrollar y perfeccionar el método estático de superposición de imágenes (radiografia/fotografia) empleado por Glaster y Brash - Blundell y Wilson (1937) con auxilio de un método digitalizado utilizando ordenador y programas informáticos, basado en términos empíricos exactos. 2) Definir los puntos anatómicos de referencia en la radiografía y la fotografía, tenido en cuenta el margen de error en el proceso de determinación de los puntos anatómicos. 3) Definir con exactitud el coeficiente o factor de ampliación de la radiografía y fotografía.Entre las ventajas de su uso es que todos los estudios de identificación pueden permanecer archivados como registros informáticos sin la necesidad de dañar los originales, agilizando el proceso y llegando a conclusiones de certeza sobre la identificación individual.La coincidencia de más de 12 puntos anatómicos hace que la probabilidad de pertenecer al mismo individuo sea infinitamente superior a que pertenezca a cualquier otra persona, por lo que la identificación se ha de considerar positiva. Se considera que existe una evidencia apreciable cuando coinciden de 10 a 12 puntos, cifra determinada empíricamente y establece una situación de certeza racional basada en la casi imposibilidad (probabilidad bajísima de que dos personas escogidas al azar tengan tal grado de coincidencia). El grado de certeza al que llegamos es el mismo que el de otros procedimientos que llegan a una cifra de probabilidad muy alta, y que es el que en Medicina Legal se conoce como certeza racional, pues la hipótesis contraria es casi imposible.Los estudios estadísticos realizados a través de la curva ROC (Receiver Operator characteristic Curve) determinan que el margen de error (punto de corte universal) en la valoración de los puntos está en 0,20 cm..De los 16 puntos anatómicos utilizados en el estudio, 14 obtienen una fiabilidad estadística semejante. Los dos restantes, los nasolaterales quedan por debajo de ese valor, probablemente por ser los más vulnerables a los traumatismos, pero esto no contraindica su utilización, porque son dos puntos muy individualizadores en caso de anomalía.

A primary interest of this thesis is to obtain a powerful tool for determining structural properties, electrical and reactivity of molecules. A second interest is the study of fundamental error based on complex overlay of bridge hydrogen. One way to correct this error, using Counterpoise correction proposed by Boys and Bernardi. Usually the Counterpoise correction is applied promptly on the geometries previously optimized. Our goal was to find areas of potential which had all the points fixed with CP. These surfaces have a minimum corresponding to a surface other than corrected, ie, the geometric parameters will be different. The curvature of this minimum will also be different, therefore the vibrational frequency will also change when they are corrected with BSSE. Once constructed these surfaces have been studied various complex. It has also been investigated as the method for calculating the error influenced on the basis superposition. / Un primer interés de la tesi és poder obtenir una eina potent de determinació de propietats estrucutrals, elèctriques i de reactivitat de les molècules. Un segon interés fonamental és l’estudi de l’error de superposició de base en complexes de pont d’hidrogen. Una forma de corregir aquest error, és mitjançant la correcció de Counterpoise proposada per Boys i Bernardi. Normalment la correcció de Counterpoise s’aplica puntualment sobre les geometries prèviament optimitzades. El nostre objectiu era trobar superfícies de potencial les quals tinguessin tots els punts corregits amb CP. Aquestes superfícies tenen un mínim diferent del corresponent a una superfície corregida, és a dir, els paràmetres geomètric seran diferents. La curvatura d’aquest mínim també serà diferent, per tant les freqüencies de vibració també canviarà quan aquestes es corregeixen amb BSSE. Un cop construïdes aquestes superfícies, s’han estudiat diferents complexes. També s’ha investigat com el mètode de càlcul influïa sobre l’error de superposició de base.

En aquesta tesi he estudiat l'efecte de l'error de superposició de base (BSSE) en la planaritat d'algunes molècules. He observat que l'ús d'alguns mètodes de càlcul amb determinades funcions de base descriuen mínims d'energia no planars per les bases nitrogenades de l'ADN. He demostrat que aquests problemes es poden arreglar utilitzant el mètode Counterpoise per corregir el BSSE en els càlculs. En aquesta tesi també he estudiat la fotofísica de la timina i els resultats mostren que existeixen dos camins de relaxació des de l'estat excitat que permeten la regeneració de l'estructura inicial de forma ultraràpida. / The effect of the basis set superposition error (BSSE) on the planarity of some molecules has been studied in this thesis. I have observed that the use of some correlated methods with certain basis sets lead to non-planar minima structures of nucleobases. I have shown that the use of the Counterpoise method fixes these pitfalls in all cases. I have also studied the photophysics of thymine in this thesis and my results show that there exist two decay paths that can regenerate the initial structure of thymine in less than tenths of picoseconds upon photon absorption.

The objective of the thesis is to develop an example of research methodology about The Urban Form, presenting a new interpretation of the place on Regomir, located in the city of Barcelona. I believe this analysis exercise is fundamental to the Rehabilitation of Urban Forms and Architecture in general. Prior to the development of the practical part of the work specified in the case of Regomir, the thesis sets forth a discourse that frames the subject of Rehabilitation from the theoretical angle. In the first chapter, the section for the bibliographical comments describes the entirety of situations that have played a role in shaping the history of the rehabilitation of architecture in the last century, formalising the background in order to have a broader vision available for current reality. To finish, the bibliographical comments contain the entirety of data published that are part of the secondary documentation collection used in my subsequent research about the specific case of Regomir. The second chapter describes the predisposition, training and planning of architecture as a veritable tool for protecting our heritage, reaching an in-depth understanding the Rehabilitation as a Planning Attitude. The objective of the third chapter of the thesis, The Case of Regomir, is to develop a concrete case for the analysis of Urban Form, providing an overall vision of the strategies of the method. This exercise allows you to draw closer to the formal, constructive and functional logic of the Urban Form of a place that has been known for centuries as El Regomir, located in the municipality of the city of Barcelona, currently coinciding with the area of this city where the carrer del Regomir is located. The current Carrer del Regomir is located on the southern side of the Gothic neighbourhood of the historic centre, starting at the Plaza of Regomir and ending at Carrer Ample. The concrete research subject arose from an interest towards an ancient and long-standing building located on a section of the street with the same name, shaping a large part of its morphology, currently identified with the numbers 11-19 on this street. The work proposes to carry out a search arising around a specific architectural work, but tightly linked to the sector it is part of, with the text and context as two intentions in themselves, forming part of a single process and a single conceptual unit. The concrete study of this place shall provide data about the customs, the economy, the needs, the construction and the architecture of the city in its training process. The study of El Regomir is presented as a methodological example in order to understand professional attitudes about rehabilitation, based on a necessary understanding prior to all Rehabilitation Projects, showing the search strategies that propitiate a project that is in dialogue with its environment. The methodology used can be extrapolated in order to research and learn about other fragments of the city that as of today have yet to be studies. Therefore, the efforts taken in the sector of El Regomir will help to understand the history of the Urban Forms of Barcelona, setting forth the strategies to be used for the study of the Catalan Urban Form in general. The value -but more general than I consider in the presentation of this work- is to transmit an attitude and a learning method in the field of rehabilitation, which is applicable to any level of architecture, from the seemingly simplest architecture to the most complex and renowned. This document develops a fragment of the Urban Form of Barcelona, where there will be an opportunity to work with extremely diverse documentation, a fact that comprehensively illustrates the possibility of searching for the method. All architects, in every rehabilitation project that they are appointed to, must know how to access all possible existing documentation and determine the objectives and the limits of their search. In my opinion, the true value of the thesis written lies in this most general appreciation.

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 derivativesA 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.