Syftet med detta arbete är att visa hur tilltalet gestaltas i vardera tre läroböcker för gymnasieskolans nybörjartyska, tyska 1, och fortsättningstyska från grundskolan, tyska 3. Tilltalet i tyska summeras i orden Sie, som på svenska betyder ni, och du som i överensstämmelse med svenskan heter du. För att ta reda på hur tilltalet framställs beräknas dels andelen Sie- respektive du-dialoger, dels andelen tilltalsord i undersökta dialoger, en kvantitativ undersökning. Dessutom undersöks i varje lärobok hur olika åldersgrupper finns representerade i konversationer. Arbetet studerar även kvalitativa data. Ger böckerna instruktioner kring hur tilltalet i allmänhet bör praktiseras? I enskilda frågor observeras skillnader mellan de två språknivåerna. Resultaten visar att samtliga böcker i nybörjartyska tar upp tilltalsfrågan och varierar kommunikationen mellan olika åldersgrupper. I fortsättningstyska tar endast en lärobok upp tilltalet medan viss åldersvariation presenteras i ett läromedel. Presentationen av tilltalet visar överlag brister och lämnar frågor öppna för lärare och elev. Vad beträffar procentuellt utfall i dialoger och tilltalsord är det svårt att dra slutsatser om du- eller Sie-tilltal vinner mark på någon av språknivåerna. Hänsyn måste här även tas till åldersrepresentationen i böckerna vilken tenderar påverka resultatet. Tilltalet är en del av den tyska språkkulturen och läroboken bör uppmärksamma det i enlighet med Ämnesplan och kursplaner.

Self-interaction error (SIE) is a commonly known problem that most Kohn-Sham density functional theory (KS-DFT) approximate functionals display to varying extents. It originates from the incomplete cancellation of the Coulomb self-repulsion by the approximate exchange functionals. This is one of the major challenges for DFT, and therefore increasing our understanding of it could have great benefits for future use of DFT. Herein we advance techniques to dissect, understand, and textit{avoid} SIE in new ways. Considering that KS-DFT requires solving the self-consistent field (SCF) equations, we first present a robust and economical SCF solver - the ``Quasi-Newton Unitary Optimization with Trust region" (QUOTR) solver.[Slattery, et. al. textit{Phys. Chem. Chem. Phys.}, textbf{2024}, 26, 6557-6573] To be robust, the solver is a direct-minimization solver equipped with a trust region (TR); to be economical, the solver uses an L-BFGS approximate Hessian and a physically-relevant preconditioner. Coupling these two aspects together is a solver for the TR subproblem that exploits the low-rank structure of the L-BFGS Hessian. We demonstrate that QUOTR is useful, not only for obtaining KS-DFT wave functions in difficult cases, but also for solving for Hartree-Fock (HF) orbitals in challenging chemical systems containing Cr or Fm. Although not able to beat the low cost of traditional Roothaan-Hall (RH) solvers with acceleration, QUOTR is robust in its convergence at only a modest increase in computational cost. The many examples of SCF convergence problems when using semi-local KS-DFT functionals are known to be the result of a vanishing HOMO-LUMO gap, which is further the result of SIE. A major motivation for developing QUOTR came from our desire to understand the ``true" (albeit unphysical) ground state solutions in cases where KS-DFT could not be converged by a traditional diagonalization-based SCF solver. We reinvestigate the relationship between the vanishing HOMO-LUMO gap and SCF non-convergence using our QUOTR solver. A set of difficult biological systems that had previously been shown to display convergence problems [Rudberg, et. al. textit{J. Phys.: Condens. Matter}, textbf{2012}, 24, 072202] was selected for deeper analysis. In addition to being able to obtain converged solutions, we analyze the resulting densities matrices in comparison to HF. The source of the vanishing HOMO-LUMO gaps is demonstrated to be incompatible eigenspectrums of spatially distant fragments in the peptides. We show that by using a local solver (QUOTR) with an appropriate initial guess, that a non-Aufbau filled stationary point can be found for vacuum-separated charged fragments. A systematic scan of all 20 natural amino acids for some common DFAs is used to examine the prevalence of predicted non-Aufbau filling. We find that hybrid functionals improve upon GGAs more than meta-generalized gradient approximations (GGAs) do, and range-separated functionals are much better - though not completely solving the problem. Having addressed SIE in biomolecules in terms of where charges comes from and where it goes, we finally analyze SIE on an orbital-by-orbital basis. We define the textit{genuine} exchange energy as the difference between the HF energy and the (self-interaction free) orthogonal Hartree product wave function energy. We propose that the Edmiston-Ruedenberg [Edmiston, et. al. textit{Rev. Mod. Phys.}, textbf{1963}, 35, 457-464] localized HF orbitals are the most appropriate HF frame for this analysis, due to their connection with the Hartree product wave function. Although the use of HF orbitals to quantify the genuine exchange energy is an approximation, we demonstrate that the error of total exchange energy is approximately 10-15% for a set of small molecules. The good performance of two popular GGAs is shown to arise with considerable error cancellation between orbitals (particularly core and valence). We also examine two orbital-dependent DFAs: the Perdew-Zunger self-interaction correction (PZ-SIC), and a generalization of the Hartree-Fock-Gopinathan (HFG) method. / Doctor of Philosophy / Much of theoretical chemistry is built on a formalism where electrons are described by single-particle functions, known as orbitals. Because the orbitals influence each other through a variety of interactions, it is not trivial to determine accurate approximations to the best set of orbitals for any given chemical system. The method for obtaining optimal mathematical forms of the orbitals is called the self-consistent field (SCF) procedure. In essence solving the SCF equations is a nonlinear optimization problem, requiring iterative solution techniques. Both of the major camps in the field of theoretical chemistry, density functional theory (DFT) and wave function methods, almost always start with an SCF calculation. In wave function methods, SCF is typically only the first step, in this case the SCF is done with an approximation called Hartree-Fock (HF), and a further calculation will include many-body effects through other means which are more computationally costly. In Kohn-Sham DFT (the most popular variety), the SCF equations contain approximations to part of the energy known as density functional approximations (DFAs) that in principle account for all many-body effects not included exactly. Thus, for KS-DFT, solving the SCF equations is basically all that needs to be done for a complete description of the system. For this reason DFT is attractive from a cost perspective, but the DFAs are only approximations and this can introduce unphysical errors. In this work, we focus on providing new solutions and perspectives on a major contributor to poor performance of KS-DFT calculations, the self-interaction error (SIE), which is not present in HF. The origin of the SIE in approximate KS-DFT is how the 2-body interactions of electrons are approximated. Classical electrostatics provides a simple formula for the repulsion energy of like-charged particles. When the quantum mechanical electron probability density is treated as a classical charge density then a single electron will unphysically interact with itself. What is missing is the nonclassical ``exchange" interaction, which in the HF method cancels the Coulomb self-repulsion. In KS-DFT this second contribution is approximated, and this causes the cancellation to be inexact. Thus, it is the treatment of these two energy contributions in fundamentally different ways that causes SIE to appear in approximate KS-DFT, but not in wave function methods. Problems with convergence of the SCF equations are more prevalent for approximate KS-DFT than for HF, and this has been attributed to SIE. To address the issue of poor SCF convergence we developed the ``Quasi-Newton Unitary Optimization with Trust region" (QUOTR) SCF solver. [Slattery, et. al. textit{Phys. Chem. Chem. Phys.}, textbf{2024}, 26, 6557-6573] This solver is robust in converging to minima in the energy surface, while also being economical in computational cost. In cref{ch:quotr} we demonstrate the usefulness of QUOTR for solving not only problems where KS-DFT SCF convergence is difficult, but also cases where even HF SCF is not simple. With the QUOTR solver in hand, in cref{ch:sie_pep} we reexamine the SCF non-convergence problem for some approximate KS-DFT functionals when applied to biological systems in vacuum. By comparing the spatial distribution of the electron density of our KS-DFT solutions to that of HF, we are able to pinpoint regions of the biological systems that donate and receive electron density relative to HF. As is already known, how approximate KS-DFT treats charged groups often is generally the source of the error. Therefore, we performed a systematic scan of all 20 naturally occurring amino acids to find combinations that might be problematic. Finally, in cref{ch:orb_anatomy} we investigate the source of SIE in approximate KS-DFT functionals on an orbital-by-orbital basis, and attempt to remove it from the calculation a priori. While the total density is unique, the orbital decomposition within KS-DFT is not. We therefore, first justify our choice of a particular set of orbitals as the most physically reasonable for our analysis. We find that two popular functionals display much error cancellation between orbitals to achieve good overall results. Two generalizations of KS-DFT for orbital-dependent approaches, which attempt to be free of SIE, are examined. Taken as a whole, this work examines SIE in KS-DFT both by improving convergence of the SCF procedure despite the presence of SIE (in order to understand what is really happening), and by dissecting the orbital structure of SIE, including for methods that attempt to be free of SIE.

Denna uppsats presenterar ett relativt nytt identifierat fenomen – Self-Initiated Expatriate (SIE) – en subgrupp inom expatriering, ur ett svenskt perspektiv. Författarna har undersökt vilka möjligheter och utmaningar nyutexaminerade svenska SIEs möter när de söker anställning i en region de tidigare bedrivit utbytesstudier i, med fokus på Asien. Studien är begränsad att undersöka Hongkong som representant för världsdelen. För studiens utförande har författarna besökt Hongkong för insamling av reell information. Data har erhållits via intervjuer, företagsbesök och tidigare forskningsresultat inom ämnet expatriering och självinitierat utlandsarbete. Utifrån dessa har författarna konstruerat ett teoretiskt ramverk, vilket sammanställs i en modell för att identifiera och tydliggöra erhållna resultat. Resultaten påvisar att de möjligheter som föreligger en SIE är framförallt dess inneboende vilja att utmanas, motivation och kulturella anpassningsförmåga, medan utmaningar främst utgörs av brist på såväl operationell erfarenhet som professionellt nätverk. Avslutningsvis presenterar författarna förslag på vidare forskning inom fenomenet och förekommande implikationer för detta.

Les alliages de magnésium représentent une alternative à l’utilisation d’alliages d’aluminium ou de matériaux composites, en particulier dans le secteur aéronautique dans l’objectif de réduire la masse des structures. Ces travaux de thèse ont pour but de participer au développement de nouvelles méthodes de protection des alliages de magnésium, plus efficaces et respectueuses de l’environnement. Pour mener à bien ces travaux, des techniques électrochimiques, en particulier la spectroscopie d’impédance électrochimique, ont été couplées à des mesures par microscopie à force atomique (AFM), à des analyses par spectroscopie d’émission atomique à plasma induit (ICP-AES) et par spectroscopie de masse d’ions secondaires à temps de vol (Tof-SIMS) ainsi que des essais normalisés industriels. Tout d’abord, la résistance à la corrosion en milieu Na2SO4 de trois alliages de magnésium contenant des terres rares (WE43, EV31 et ZE41) a été étudiée et comparée à celle de deux alliages riches en aluminium (AZ31 et AZ91) et à celle du magnésium pur. Pour tous les alliages, il a été montré que les particules intermétalliques agissent comme des cathodes locales. Cet effet de couplage galvanique est plus marqué pour les particules riches en terres rares, en particulier dans le cas de l’alliage EV31. Conjointement, la corrosion est contrôlée par la dissolution de la matrice riche en magnésium et par le recouvrement progressif de la surface métallique par un film d’oxydes/hydroxydes. Ce film est plus protecteur pour les alliages que pour le magnésium pur mais cet effet bénéfique n’est toutefois pas suffisant pour compenser le rôle néfaste joué par les particules intermétalliques. Au final, l’ajout de terres rares augmente la vitesse de corrosion des alliages de magnésium en milieu Na2SO4 par rapport à celle des alliages AZ ou celle du magnésium pur. Dans le cas de l’alliage WE43, qui a été retenu pour la suite de l’étude, il a été montré que le film protecteur d’oxydes est plus mince et plus stable que celui formé sur le Mg pur, en particulier en présence d’ions chlorure. Ces résultats ont été expliqués par l’incorporation des éléments d’alliages, comme l’yttrium, qui serait responsable de la formation d’un film d’oxydes plus compact. Puis, plusieurs méthodes de protection ont été envisagées dans le but d’obtenir une résistance à la corrosion compatible avec les exigences de l’industrie aéronautique. Un traitement d’anodisation, développé par la société Prodem et appelé CEP, en combinaison avec plusieurs primaires de peinture sans chromate, proposés par la société Mapaéro (hydrodiluable ou haut-extrait sec) ont été évalués et comparés aux solutions de référence chromatées. Il a été montré que les traitements de conversion actuels, même en présence de primaire chromaté, ne permettent pas une protection efficace des alliages de magnésium. Le traitement CEP, de par sa structure poreuse, permet une bonne adhésion avec les primaires. Les meilleures performances ont été obtenues pour le traitement CEP revêtu par le primaire haut-extrait sec. Des analyses supplémentaires ont montré que l’ajout d’un vernis permettait d’obtenir un système de protection prometteur pour le remplacement des systèmes de référence sur la base des exigences clés aéronautiques.

The objective of this work is to analyze the present situation of the registers and alterations in the file information concern to projects from Arts and Letters Center CAL, of the Federal University of Santa Maria UFSM, which compose the databases of the institution. So that, file information related to projects, collected through the access to documents and written reports from the databases of UFSM were used. Also, a questionnaire, addressed to teachers from CAL, was applied. Based on the analysis of the surveys, written reports and the questionnaire some conclusions were reached. Through the description of the system of the register of the projects it was observed that the screen participants offer much information about this participation, reflecting in the academic life of teachers and students. Another result refers to the increase evolution in the number of projects registered since the beginning of the system working. In addition, it was verified, by applying the questionnaire to teachers, many situations like those related to titles and the implications involved in the register of the projects. The analysis of the declarations collected through interviews addressed to responsible people for SIE in the CPD and PROPLAN contribute to the diagnosis of the system, mainly focusing on the authenticity and reliability of the file information available. These evidences allow presenting, in the end of the work, some recommendations to SIE improvement. So, it will hope that the results obtained in this research can be considered referential as the UFSM as other institutions that have interest in this work. / Este trabalho tem por objetivo analisar a situação atual dos registros e alterações das informações arquivísticas, pertinentes aos projetos do Centro de Artes e Letras CAL, da Universidade Federal de Santa Maria UFSM, que fazem parte do banco de dados da instituição. Para tanto, foram utilizadas informações arquivísticas a respeito de projetos, obtidas através do acesso a documentos institucionais e de relatórios do banco de dados da UFSM. Também foi aplicado um questionário dirigido aos professores do CAL. A partir da análise dos levantamentos, dos relatórios e desse questionário, chegou-se a algumas conclusões. Pela descrição do sistema de registro de projetos, observou-se que a tela participantes traz várias informações referentes a essa participação, com repercussões na vida acadêmica de seus discentes e docentes. Outra constatação é a crescente evolução do número de registro de projetos ao longo do funcionamento do sistema. Verificou-se, ainda, através da aplicação do questionário aos docentes, várias situações como aquelas que estão relacionadas à titulação e às implicações que envolvem o registro de projetos. A análise dos depoimentos obtidos através de entrevistas dirigidas aos responsáveis pelo SIE no CPD e na PROPLAN contribuiu para o diagnóstico do sistema, principalmente sob o enfoque da autenticidade e da fidedignidade das informações arquivísticas por ele disponibilizadas. Essas constatações possibilitaram apresentar, ao final do trabalho, algumas recomendações para aprimoramento do SIE. Espera-se, portanto, que os resultados obtidos nesta pesquisa possam ser considerados como referencial, tanto para a UFSM, quanto para outras instituições que tenham interesse neste trabalho.

Reuse is a measure for resource-saving materials and energy use, which is stressed in the concept of kretsloppsanpassning, or societal industrial ecology (SIE), as it will be termed in this thesis. Reuse is here used as a general term for any kind of reuse and divided into recirculation, upgrading and cascading, according to the degradation of the inner material structure. Reuse of construction materials in society is mainly done with the belief that any kind of reuse is environmentally beneficial. However, this assumption is seldom critically assessed. The aim of this thesis was to examine under which conditions reuse of construction materials in the Swedish building and transportation sectors is beneficial to the environment. In order to identify critical conditions, the environmental performance of actual building projects that to a large extent utilised reused building materials was assessed (Papers V-VI). To better understand the practice of SIE and how it was implemented, the transportation sector was studied (Paper I). In order to address the issue of assessing the environmental performance of construction material reuse, method development became an important part of this thesis. Methods and tools employed in this thesis were required to be able to simultaneously address different system boundaries and also involve simplification. Studying the implementation of SIE revealed the lack of a holistic approach in environmental management, though it is present in the overall objectives of the SIE concept (Paper I). This was concluded by studying the energy and material stocks and flows in a life-cycle perspective in the environmental management of the Swedish National Rail and Road administrations. The study showed that the SIE-related measures implemented were outflow oriented, while the material inflows were generally quantified. Overall, the management and use phases were addressed, while the construction and deconstruction phases were poorly considered. Studying environmental assessment methods showed that an important characteristic is the system boundaries, which to a large extent decide which issues could be addressed and what actually could be studied (Paper II). Environmental assessment methods applied to reuse of construction materials were organised in an assessment framework of four system levels: the material level, the local environment level, the narrow life-cycle level and the industrial system level. It was concluded that mainstream environmental assessment of construction material reuse that is performed in the process of development consent and also in research, mainly addresses the narrow scope of the material level. In order to apply a holistic approach to environmental assessments of reuse of construction materials, the system boundaries needed to be widened. When selecting system boundaries, methods and indicators, researchers indirectly decide on which environmental pressures we consider the most important (cf. Papers II - III). There are trade-offs between making broad or deep environmental assessments. To accomplish an environmental assessment wide in its scope requires abundant resources and is complicated to carry through. Simplifications of the complex reality are always needed. However, to counteract the risk of problem shifting, the simplified methods and indicators need to be balanced for environmental relevance and used with knowledge of what they reflect and what is left out (Paper III). One example of such method simultaneously environmentally relevant and capable to cope with wide system boundaries is the study of primary energy use in a life cycle perspective, applied to a material an energy use context (see Papers IV-VI). In searching for a tool to prioritise building materials in building research and environmental management of the building sector, the total amount of building materials present in the Swedish building material stock was multiplied by their embodied energy coefficients (Paper IV). This product was normalized for the building materials’ service life. The accounting resulted in an ordering of building material categories according to their energy intensity. These are, in decreasing order: wood materials, bricks and other ceramics, concrete and steel. After calculating energy use in a life-cycle perspective for the recirculation, upgrading and cascading of larger building reuse projects of concrete and clay bricks, it is not self-evident that reuse is beneficial for the environment (Paper V, VI). It mainly depends on the use of auxiliary materials and their embodied energy, but also the primary energy use for the reuse processes, such as transportation distance and mode between the deconstruction and construction sites. In order to improve the environmental benefits of reuse, primarily the auxiliary materials used in current reuse projects should be minimised. Otherwise, there is a risk that the energy use for these materials turns reuse into an unfavourable process for the environment. Furthermore, reuse should preferably be environmentally assessed with a wide scope before implementation. What is included in such environmental assessment is significant for the outcome and the pictured environmental performance. / On the day of the public defence of the doctoral thesis the status of article III was: Accepted.

La spectroscopie électrochimique d'impédance (SEI) renseigne sur les mécanismes à l'interface électrode-électrolyte, mais ne peut pas identifier la nature des espèces adsorbées à la surface de l'électrode. La spectroscopie Raman est une technique puissante pour la recherche structurale ; elle peut fournir les informations requises au niveau moléculaire, qui sont absentes des mesures de SEI. Le but de ce travail a été de mettre au point la méthode de couplage dynamique de ces deux techniques. Cette nouvelle méthode -La spectro-électrochimie Raman-Impédance- a ensuite été appliquée à l'étude d'un film de polymère conducteur. Le principe de la méthode consiste à analyser le spectre émis par l'interface, et à convertir l'intensité des bandes choisies en une tension électrique. Plusieurs fonctions de transfert ΔV/ΔI, ΔRaman/ΔV, Δ Raman/ΔI ; sont enregistrées simultanément. Les premiers résultats de cette méthode appliquée à l'étude d'un film mince de polyaniline prouvent que l'équilibre acido-basique à l'intérieur du polymère doit être pris en considération sur la base d'un mécanisme cinétique impliquant deux réactions rédox et une réaction chimique.

The aim of this paper was to investigate how a film, and thus story information, is altered through the process of dubbing of a film into a foreign language. My reference films were "Sliding Doors" and its German counterpart "Sie liebt ihn – Sie liebt ihn nicht." (R: Peter Howitt, 1998) / Diese Arbeit beschäftigt sich mit der Übersetzung fremdsprachlicher Originalfilme ins Deutsche. Insbesondere wurde die Umsetzung des Inhaltes sowie der kulturspezifischen Eigenheiten des Originalfilms untersucht. Der Untersuchung zugrundeliegende Filme: "Sliding Doors" und "Sie liebt ihn - Sie liebt ihn nicht" (R: Peter Howitt, 1998)

This work approaches the organization of aerial images by remote sensor, maps, photos, topographical letters, in the System SIE, module library, of the System of Libraries used in the Federal University of Santa Maria UFSM. Some steps for the inclusion of bibliographical registers are presented and registering item, which those compose the search system, by Internet from the university site. The choice for using a free software as a result from analysis of the four great available programs in the market such as Aleph, Pergamum, Gnuteca and SIE. Those systems available, the SIE, the module library was considered the most appropriate for the purpose in question. The application of the test pilot, carried out through in the Sector Library of the Center of Agricultural Sciences component of the System of Libraries of this related institution. It was confirmed the relevancy for this choice because the results were positive and meaningful. In this way, the System SIE becomes of great value for the information managers. It corresponds to be a useful tool for the dissemination of the information. It is a major importance for all the users in potential of this and other institutions of education. / Este trabalho aborda a organização de imagens de sensoriamento remoto, mapas, fotos aéreas, cartas topográficas, no Sistema SIE, módulo biblioteca, do Sistema de Bibliotecas utilizado na Universidade Federal de Santa Maria UFSM. São apresentados os passos para a inclusão de registros bibliográficos e itens de um registro, que compõem o sistema de busca, via Internet, do site da própria universidade. A escolha por se trabalhar com software livre resultou da análise dos quatro grandes programas disponíveis no mercado: Aleph, Pergamum, Gnuteca e SIE. Desses sistemas, o SIE, módulo biblioteca foi considerado o mais apropriado para a finalidade em questão. A aplicação do teste piloto, realizado na Biblioteca Setorial do Centro de Ciências Rurais componente do Sistema de Bibliotecas da referida instituição, confirmou a pertinência dessa escolha, uma vez que os resultados obtidos por meio dele foram positivos. Desse modo, o Sistema SIE faz-se de grande valor para os gestores da informação, haja vista que corresponde a uma ferramenta útil para a disseminação da informação, sendo de fundamental importância para todos os usuários em potencial desta e de outras instituições de ensino.

The aim of this paper was to investigate how a film, and thus story information, is altered through the process of dubbing of a film into a foreign language. My reference films were "Sliding Doors" and its German counterpart "Sie liebt ihn – Sie liebt ihn nicht." (R: Peter Howitt, 1998) / Diese Arbeit beschäftigt sich mit der Übersetzung fremdsprachlicher Originalfilme ins Deutsche. Insbesondere wurde die Umsetzung des Inhaltes sowie der kulturspezifischen Eigenheiten des Originalfilms untersucht. Der Untersuchung zugrundeliegende Filme: "Sliding Doors" und "Sie liebt ihn - Sie liebt ihn nicht" (R: Peter Howitt, 1998)