Cette thèse est consacrée à l'étude des interactions rovibroniques au sein de complexes octaédriques pour lesquels l'approximation de Born-Oppenheimer n'est plus valide. Pour la première fois, un modèle rovibronique tensoriel effectif complet a été développé à partir des travaux portant sur les toupies sphériques dans un état électronique non dégénéré. Ce modèle inclut le cas de systèmes moléculaires possédant un nombre pair ou impair d'électrons et sa validité a pu être testée sur deux molécules, toutes deux octaédriques : V(CO)6 et ReF6. Pour ces deux systèmes, nous avons alors considéré quatre sous-niveaux vibroniques en interaction. Dans les deux cas, la comparaison entre les profils simulés et observés à basse résolution est satisfaisante. En parallèle, nous avons mis en place, par une approche de type algébrique, un modèle permettant le traitement d'un état électronique doublet, triplet ou quadruplet. L'effet Jahn-Teller a pu alors être rééxaminé au moyen de ce type d'approche.

Ce travail, effectué dans le cadre d'une collaboration entre l'IPN d'Orsay et EDF, contribue aux études destinées à améliorer la compréhension du comportement des radioéléments en production (centrale en fonctionnement) et à l'aval du cycle électronucléaire (stockage géologique profond des déchets). Le comportement et l'évolution des radioéléments sont fortement dépendants des interactions aux interfaces eau / surface minérale, phénomènes complexes et souvent difficiles à caractériser in situ (en particulier, dans le cas du circuit primaire des centrales REP). La dynamique moléculaire basée sur la théorie de la fonctionnelle de la densité apporte des éléments de compréhension sur l'évolution des structures d'équilibre en prenant en compte explicitement la solvatation et les effets de la température sur les mécanismes d'interaction. Dans un premier temps, le comportement de l'ion uranyle en solution et à l'interface d'un système modèle eau / TiO2 à température ambiante a été simulé et validé par la confrontation avec des résultats expérimentaux et des calculs de DFT statiques. Dans un deuxième temps, cette approche a été employée sur ce même système, à des fins prédictives, pour étudier l'effet d'une élévation de la température. La rétention de l'ion augmente avec la température en accord avec les données expérimentales obtenues sur d'autres systèmes, et conduit également à une modification du complexe de surface. Dans un troisième temps, une étude similaire a été effectuée à l'interface eau / NiO, produit de corrosion présent dans le circuit primaire des centrales nucléaires, pour lequel peu de données expérimentales sont disponible actuellement.

Cette thèse porte sur la Tomographie Acoustique Océanique qui permet d'estimer la température de l'eau dans une tranche d'océan à partir de mesures acoustiques. Les vitesse de propagation des ondes étant fortement liée à la température, la tomographie consiste à estimer la célérité à partir des mesures des temps de propagation des ondes acoustiques. Nous nous intéressons à des acquisitions réalisées avec deux antennes, une d'émetteurs et une de récepteurs, placées verticalement face à face, dans un guide d'ondes côtier. Dans ces guides peu profonds, la mesure des temps de propagation ainsi que leur identification sont difficiles à réaliser à cause de la propagation multi-trajets. Avec une acquisition à deux antennes, nous proposons un algorithme de Double Formation de Voies permettant de séparer les contributions des différents trajets, en fonction de leurs angles d'émission et de leurs angles de réception. En plus des mesures des temps de propagation, la tomographie a besoin d'un modèle physique reliant les temps de propagation à la célérité. Deux modèles ont été analysés pendant ces travaux: la théorie classique des rayons, et les Noyaux de Sensibilité du Temps de Propagation (NSTP) obtenus sous l'approximation de Born. Une adaptation des NSTP au cas des mesures obtenues par Double Formation de Voies (D-FV) a été réalisée. Les méthodes développées ont été validées sur des données synthétiques et sur des données "petites échelles" reproduisant la propagation des guides océaniques dans une cuve d'eau de dimensions réduites. L'étude des données ''petites échelles'' a par ailleurs permis d'étudier certains phénomènes physiques: la convection et les vagues de surface.

<p>Syfte: Syftet är att undersöka hur ledare uppfattar dagens ledarskap samt hur de tror att det framtida ledarskapet kommer att påverkas och utvecklas i och med ett generationsskifte.</p><p>Metod: Jag delar hermeneutikernas syn då jag anser att kunskapen bildas hos den som strävar efter att skapa den. Jag har valt att använda en kvalitativ och induktiv ansats i min studie, då jag framförallt använder intervjuer för att besvara mina frågeställningar samt utgår från empirin i min studie.</p><p>Resultat & slutsats: Ledarskapsrollen har gått från att vara ”den som bestämmer”, ”chefen”, till att idag bli mindre märkvärdig och prestigelös. Dessutom poängteras vikten och betydelsen av den nya lagledarrollen/ coachen som innebär att det är viktigt att kunna se var och en. Vi kan se att den yngre generationen har fler dimensioner i livet utanför arbetet, och det blir allt viktigare att kunna kombinera familjeliv och karriär.</p><p>Förslag till fortsatt forskning: Att titta på familjeföretag för att se om dessa skiljer sig åt från andra organisationer vad gäller synen på ledarskap. Hur kommer generationsövergången att se ut och hanteras i familjeföretagen? Ett annat ämne som skulle vara intressant att studera djupare är hur 50- och 60-talisterna, ”den bortglömda generationen”, upplever det stundande generationsskiftet?</p><p>Uppsatsens bidrag: Denna studie utmärker sig genom att belysa hur generationsskiftet kommer att påverka oss på regional nivå. Dessutom behandlar jag ämnesområdet ledarskap och hur detta påverkas av ett generationsskifte, varpå jag sticker ut från de uppsatser som beskriver generationsväxlingen i sig.</p> / <p>Aim: The aim of this study is to examine how managers apprehend today's leadership and how they believe that future leadership will be influenced and developed when the people bourn during the nineteen forties pass on their management positions to a younger generation.</p><p>Method: I share the hermeneutic view on science. I believe that knowledge is born within the person who seeks to obtain it. I have chosen to conduct my study using a qualitative and inductive approach. I use an inductive approach as I answer my questions by using interviews in order to respond to my question at issues, and assumes from the empiric in my study.</p><p>Result & Conclusions: The leadership role has changed from being” the one who decides”,” the director”, to becoming less peculiar and prestige. Moreover, the importance of coaching are emphasized, that means that it is important to see all employees as individuals. We can see that the younger generation has more dimensions in life outside work, and the ability to combine family and career becomes more important.</p><p>Suggestions for future research: Study family businesses in order to see if they are different</p><p>from other organisations regarding the view on leadership. How do the family businesses handle the shift of generations? How the people borne in the nineteen fifties and sixties, ”the forgotten generation”, experiences the upcoming generation shift.</p><p>Contribution of the thesis: This study distinguishes itself by illuminate how the shift of generations will influence us on a regional level. Furthermore, I examine the area of leadership and how it will be influenced by the shift of generations. Therefore this thesis distinguishes itself from other essays that describe the alternation of generations.</p>

An increasing number of small and medium-sized enterprises (SMEs) expand their businesses into foreign markets. Some SMEs begin to operate abroad soon after their establishment. These so-called born globals demonstrate a more rapid internationalisation compared with other SMEs. This thesis develops a deeper understanding of the internationalisation process of SMEs, by studying how born globals and other SMEs develop foreign market knowledge during the international expansion. The internationalisation process is divided into three phases; the pre-firm internationalisation phase, the initial internationalisation phase and the continued internationalisation phase. Based on a qualitative study of 14 biotech SMEs and a questionnaire survey of 188 SMEs from various industries, new insights on the internationalisation process of SMEs and born globals are presented. By extending the analysis of SMEs’ internationalisation to a phase prior to their establishment and by continuing to follow these firms during their operations in foreign markets, the findings of this thesis show how the knowledge and personal networks of key individuals relate to the firm’s development of foreign market knowledge. The thesis also advances the understanding of how an SME develops foreign market knowledge from its business network relationships. In summary, the result of this thesis shows that a rapid expansion in several foreign markets can hold back an SME’s development of foreign market knowledge and lead to difficulties in developing the firm’s operations in the continued internationalisation phase. / Diss. Stockholm : Handelshögskolan, 2009. Sammanfattning jämte 6 uppsatser

In this research, I carefully and coherently examine Chapter 19 of the Children's Act 38 of 2005 as the first legislation to afford surrogate motherhood agreements legal recognition in South Africa. I argue that the application of Chapter 19 imposes a number of unwarranted limitations on several of the constitutional rights of the parties to a surrogacy agreement. In addition, I propose that Chapter 19 is not in accordance with the principal of the best interests of the child. I examine the history of surrogate motherhood in South Africa and establish that, prior to the enactment of Chapter 19, no legislation expressly afforded surrogate motherhood agreements legal recognition. Hence, prior to the enactment of Chapter 19, parties who entered surrogacy agreements could, first, not rely on the agreement to enforce contractual obligations, and secondly, the legal positions of the parties to the agreement were uncertain. Thirdly, a child born of a surrogacy agreement was seen as the child of the surrogate mother and not of the commissioning parents.

Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding. The thermodynamic integration technique is used to calculate pKa values for three aspartic acid residues in two different proteins. MD simulations are carried out in explicit and Generalized-Born continuum solvent. The calculated pKa values are in qualitative agreement with experiment in both cases. A combination of MD simulations and a continuum electrostatics method is applied to examine pKa shifts in wild-type and mutant epoxide hydrolase. The calculated pKa values support a model that can explain some of the pH dependent properties of this enzyme. Development of the linear interaction energy (LIE) method for calculating solvation and binding free energies is presented. A new model for estimating the electrostatic term in the LIE method is derived and is shown to reproduce experimental free energies of hydration. An LIE method based on a continuum solvent representation is also developed and it is shown to reproduce binding free energies for inhibitors of a malaria enzyme. The possibility of using a combination of docking, MD and the LIE method to predict binding affinities for large datasets of ligands is also investigated. Good agreement with experiment is found for a set of non-nucleoside inhibitors of HIV-1 reverse transcriptase. Approaches for decomposing solvation and binding free energies into enthalpic and entropic components are also examined. Methods for calculating the translational and rotational binding entropies for a ligand are presented. The possibility to calculate ion hydration free energies and entropies for alkali metal ions by using rigorous free energy techniques is also investigated and the results agree well with experimental data.

Syfte: Syftet är att undersöka hur ledare uppfattar dagens ledarskap samt hur de tror att det framtida ledarskapet kommer att påverkas och utvecklas i och med ett generationsskifte. Metod: Jag delar hermeneutikernas syn då jag anser att kunskapen bildas hos den som strävar efter att skapa den. Jag har valt att använda en kvalitativ och induktiv ansats i min studie, då jag framförallt använder intervjuer för att besvara mina frågeställningar samt utgår från empirin i min studie. Resultat &amp; slutsats: Ledarskapsrollen har gått från att vara ”den som bestämmer”, ”chefen”, till att idag bli mindre märkvärdig och prestigelös. Dessutom poängteras vikten och betydelsen av den nya lagledarrollen/ coachen som innebär att det är viktigt att kunna se var och en. Vi kan se att den yngre generationen har fler dimensioner i livet utanför arbetet, och det blir allt viktigare att kunna kombinera familjeliv och karriär. Förslag till fortsatt forskning: Att titta på familjeföretag för att se om dessa skiljer sig åt från andra organisationer vad gäller synen på ledarskap. Hur kommer generationsövergången att se ut och hanteras i familjeföretagen? Ett annat ämne som skulle vara intressant att studera djupare är hur 50- och 60-talisterna, ”den bortglömda generationen”, upplever det stundande generationsskiftet? Uppsatsens bidrag: Denna studie utmärker sig genom att belysa hur generationsskiftet kommer att påverka oss på regional nivå. Dessutom behandlar jag ämnesområdet ledarskap och hur detta påverkas av ett generationsskifte, varpå jag sticker ut från de uppsatser som beskriver generationsväxlingen i sig. / Aim: The aim of this study is to examine how managers apprehend today's leadership and how they believe that future leadership will be influenced and developed when the people bourn during the nineteen forties pass on their management positions to a younger generation. Method: I share the hermeneutic view on science. I believe that knowledge is born within the person who seeks to obtain it. I have chosen to conduct my study using a qualitative and inductive approach. I use an inductive approach as I answer my questions by using interviews in order to respond to my question at issues, and assumes from the empiric in my study. Result &amp; Conclusions: The leadership role has changed from being” the one who decides”,” the director”, to becoming less peculiar and prestige. Moreover, the importance of coaching are emphasized, that means that it is important to see all employees as individuals. We can see that the younger generation has more dimensions in life outside work, and the ability to combine family and career becomes more important. Suggestions for future research: Study family businesses in order to see if they are different from other organisations regarding the view on leadership. How do the family businesses handle the shift of generations? How the people borne in the nineteen fifties and sixties, ”the forgotten generation”, experiences the upcoming generation shift. Contribution of the thesis: This study distinguishes itself by illuminate how the shift of generations will influence us on a regional level. Furthermore, I examine the area of leadership and how it will be influenced by the shift of generations. Therefore this thesis distinguishes itself from other essays that describe the alternation of generations.

The fast moving global market has pushed the companies into becoming more and more global and today some companies are even born in the global world. These companies that operate on many markets at the same time are referred to as born global. This study attempts to connect the context of a born global company to the topic of innovation. Literature explains that a company’s level of innovation is related to their competitive advantage in the industry or sector. This thesis concentrates on the trading sector and tries to evaluate how the internal environment of a born global company influences the development of processes of innovation, whereas internal factors are evaluated the organizational structure, strategy and culture.   Since this study is an explorative research on how certain internal factors can be of influence on the process of innovation in a company, we have chosen to conduct a qualitative single case study, for which we have addressed ourselves to the born global trading company The Bufab Group, a worldwide trader of fasteners and small parts. The Group has its head quarter in Värnamo, Sweden and has around 35 sister companies around the world.   Our empirical findings show how this trading company uses its structure, strategy and culture to influence their processes of innovation. The six innovations that have been developed in the last five years and that are a result of the ongoing process of innovation are the implementation of an automated warehouse, realizing a universal ERP system, employing the EDICOM software, using the concept of a HUB-system, introducing an Educational Manager and the introduction of a Global Account Team.   For the reason that the study is a single case study this research cannot provide any general conclusions for the sector of trading. However, our in-depth study of the Bufab Group as a born global trading company has taught us that their structure, strategy and culture show to have a positive effect on the processes of innovation. Firstly it shows how the born global context is of influence on the internal factors of the organizations. Secondly, it shows how a company that has one centralised strategy for the whole group with a relatively centralised decision making system can still manage to maintain a rather low hierarchical structure with short communication lines and an open and transparent culture. Lastly, all of these forces together have managed to enhance good communication, knowledge sharing and the creation of ideas that have been of influence on the enablement of the process of innovation.

The procedures and results of experimental and/or theoretical studies of four transient molecules, GeO, WO, BeH, and MgH are reported in the thesis. Two of them, GeO and WO, are diatomic molecules composed of relatively heavy atoms, and the other two are diatomic molecules with hydrogen as one of their component atoms. The GeO species was generated using a high temperature furnace. The rovibrational spectrum of five isotopomers were detected in emission using a Bruker IFS 120 HR Fourier transform spectrometer. Combined-isotopomer Dunham-type molecular constants have been derived for GeO using the DSParFit computer program. Analysis shows that the Born-Oppenheimer approximation is valid, as expected, for a molecule containing heavy atoms. The WO molecule was generated using a microwave discharge cell, and the spectra of electronic transitions of various systems were detected in emission using both the Bruker IFS 120 HR Fourier transform spectrometer at Waterloo and the McMath Pierce One-Meter Fourier transform spectrometer at the National Solar Observatory in Arizona. The ground electronic state has been confirmed to be X³&#931;^- based on the analysis of seven 0-0 bands. BeH and MgH are typical molecules with hydrogen as one of their component atoms, and the effects of Born-Oppenheimer breakdown were expected. Both of these molecules have rotational perturbations in their excited electronic states. A 'new' method of data processing was used, i. e. , treating the electronic data as if they were from fluorescence series. Thus the harmful influence of the perturbed upper electronic states on the ground electronic state molecular constants is eliminated. By using the DSParFit computer program, accurate sets of combined-isotopomer Dunham-type molecular constants have been derived for the ground electronic states of the two molecules, and Born-Oppenheimer breakdown correction terms have been obtained.