Equivalence tests to support environmental biosafety decisions:theory and examples.

2016

Computing the structural and vibrational properties of polymorphic organic molecular crystals through van der Waals corrected density functional theory and the electronic properties of organic thin films through microelectrostatic calculations.

The present Thesis reports on the various research projects to which I have contributed during my PhD period, working with several research groups, and whose results have been communicated in a number of scientific publications. The main focus of my research activity was to learn, test, exploit and extend the recently developed vdW-DFT (van der Waals corrected Density Functional Theory) methods for computing the structural, vibrational and electronic properties of ordered molecular crystals from first principles. A secondary, and more recent, research activity has been the analysis with microelectrostatic methods of Molecular Dynamics (MD) simulations of disordered molecular systems. While only very unreliable methods based on empirical models were practically usable until a few years ago, accurate calculations of the crystal energy are now possible, thanks to very fast modern computers and to the excellent performance of the best vdW-DFT methods. Accurate energies are particularly important for describing organic molecular solids, since they often exhibit several alternative crystal structures (polymorphs), with very different packing arrangements but very small energy differences. Standard DFT methods do not describe the long-range electron correlations which give rise to the vdW interactions. Although weak, these interactions are extremely sensitive to the packing arrangement, and neglecting them used to be a problem. The calculations of reliable crystal structures and vibrational frequencies has been made possible only recently, thanks to development of some good representations of the vdW contribution to the energy (known as “vdW corrections”).

Feminist environmental humanities: intertwining theory and speculative fiction

This dissertation explores the entanglement between the visionary capacity of feminist theory to shape sustainable futures and the active contribution of feminist speculative fiction to the conceptual debate about the climate crisis. Over the last few years, increasing critical attention has been paid to ecofeminist perspectives on climate change, that see as a core cause of the climate crisis the patriarchal domination of nature, considered to go hand in hand with the oppression of women. What remains to be thoroughly scrutinised is the linkage between ecofeminist theories and other ethical stances capable of countering colonising epistemologies of mastery and dominion over nature. This dissertation intervenes in the debate about the master narrative of the Anthropocene, and about the one-dimensional perspective that often characterises its literary representations, from a feminist perspective that also aims at decolonising the imagination; it looks at literary texts that consider patriarchal domination of nature in its intersections with other injustices that play out within the Anthropocene, with a particular focus on race, colonialism, and capitalism. After an overview of the linkages between gender and climate change and between feminism and environmental humanities, it introduces the genre of climate fiction examining its main tropes. In an attempt to find alternatives to the mainstream narrative of the Anthropocene (namely to its gender-neutrality, colour-blindness, and anthropocentrism), it focuses on contemporary works of speculative fiction by four Anglophone women authors that particularly address the inequitable impacts of climate change experienced not only by women, but also by sexualised, racialised, and naturalised Others. These texts were chosen because of their specific engagement with the relationship between climate change, global capitalism, and a flat trust in techno-fixes on the one hand, and structural inequalities generated by patriarchy, racism, and intersecting systems of oppression on the other.

Black hole scattering from Worldline Quantum Field Theory and the Classical Double Copy of Spinning particles

This PhD thesis focuses on studying the classical scattering of massive/massless particles toward black holes, and investigating double copy relations between classical observables in gauge theories and gravity. This is done in the Post-Minkowskian approximation i.e. a perturbative expansion of observables controlled by the gravitational coupling constant κ = 32πGN, with GN being the Newtonian coupling constant. The investigation is performed by using the Worldline Quantum Field Theory (WQFT), displaying a worldline path integral describing the scattering objects and a QFT path integral in the Born approximation, describing the intermediate bosons exchanged in the scattering event by the massive/massless particles. We introduce the WQFT, by deriving a relation between the Kosower- Maybee-O’Connell (KMOC) limit of amplitudes and worldline path integrals, then, we use that to study the classical Compton amplitude and higher point amplitudes. We also present a nice application of our formulation to the case of Hard Thermal Loops (HTL), by explicitly evaluating hard thermal currents in gauge theory and gravity. Next we move to the investigation of the classical double copy (CDC), which is a powerful tool to generate integrands for classical observables related to the binary inspiralling problem in General Relativity. In order to use a Bern-Carrasco-Johansson (BCJ) like prescription, straight at the classical level, one has to identify a double copy (DC) kernel, encoding the locality structure of the classical amplitude. Such kernel is evaluated by using a theory where scalar particles interacts through bi-adjoint scalars. We show here how to push forward the classical double copy so to account for spinning particles, in the framework of the WQFT. Here the quantization procedure on the worldline allows us to fully reconstruct the quantum theory on the gravitational side. Next we investigate how to describe the scattering of massless particles off black holes in the WQFT.

Graph theory and geometric deep learning

La seguente tesi propone un’introduzione al geometric deep learning. Nella prima parte vengono presentati i concetti principali di teoria dei grafi ed introdotta una dinamica di diffusione su grafo, in analogia con l’equazione del calore. A seguire, iniziando dal linear classifier verranno introdotte le architetture che hanno portato all’ideazione delle graph convolutional networks. In conclusione, si analizzano esempi di alcuni algoritmi utilizzati nel geometric deep learning e si mostra una loro implementazione sul Cora dataset, un insieme di dati con struttura a grafo.

An introduction to scalar-tensor gravity: theory and experiment in the Brans-Dicke model

Le teorie della gravità scalare-tensore sono una classe di teorie alternative alla rel- atività generale in cui l’interazione gravitazionale è descritta sia dalla metrica, sia da un campo scalare. Ne costituisce un esempio caratteristico la teoria di Brans-Dicke, in- trodotta come estensione della relatività generale in modo da renderla conforme con il principio di Mach. Il presente lavoro di tesi è volto a presentare un’analisi di questa teoria nei suoi aspetti principali, studiandone i fondamenti teorici e il modello cosmologico derivante, sottolineandone inoltre i limiti e le criticità; in seguito vengono esposti i risultati degli esperimenti fino ad ora svolti per verificare fondamenti e previsioni del modello.

Help in finding the right balance:leadership, work-family balance and employee outcomes

Although much research has examined employees’ experience of the work-family interface, its conceptualization has been rather problematic, ranging from work and family as mutually constraining through to mutually enriching and, more recently, to work-family balance (WFB). Building on Greenhaus and Allen’s (2011) conceptualization of WFB as comprising satisfaction and effectiveness components, I proposed and tested a model of he antecedents and outcomes of WFB. Based on work-family border theory, I hypothesised that family-supportive supervisor behaviours (FSSB) facilitate WFB and hat the relationship is stronger when the organisation also offers formal support (availability of family-friendly practices (FFPs); enhancement effect). Furthermore, I integrated the leadership and work-family interface literatures by proposing authentic eadership as an antecedent of FSSB. Based on role accumulation theories, I proposed life satisfaction and health as outcomes of WFB satisfaction and WFB effectiveness and job performance as an outcome of only WFB effectiveness. I tested my hypotheses with individual-level data in Study 1 (two waves of data; employees from Germany and the UK) and nested data (individuals nested in teams; two waves of data; employee and supervisor ratings; Germany and the UK) in Study 2. The obtained findings largely supported the hypothesized model and showed that both authentic leadership (Study 1) and team authentic leadership (Study 2) predicted FSSB which, in turn, increased WFB satisfaction and WFB effectiveness. Contrary to my prediction, both studies revealed that FSSB and (team) availability of FFPs compensated for each other, only impacting WFB satisfaction/effectiveness if the other form of family support was not available. Furthermore, both components were positively related to life satisfaction and health, while WFB effectiveness was only related to self-rated performance (Study 1) and not supervisor-rated performance (Study 2). Lastly, the serial moderated mediation model hat tested the conditional indirect effect of (team) authentic leadership on the outcomes received mixed support.

It's all very well, in theory: Theoretical perspectives and their applications in contemporary pedagogical research

Current debates about educational theory are concerned with the relationship between knowledge and power and thereby issues such as who possesses a truth and how have they arrived at it, what questions are important to ask, and how should they best be answered. As such, these debates revolve around questions of preferred, appropriate, and useful theoretical perspectives. This paper overviews the key theoretical perspectives that are currently used in physical education pedagogy research and considers how these inform the questions we ask and shapes the conduct of research. It also addresses what is contested with respect to these perspectives. The paper concludes with some cautions about allegiances to and use of theories in line with concerns for the applicability of educational research to pressing social issues.

Differential inclusions and robust control theory

Uncontrolled systems (x) over dot is an element of Ax, where A is a non-empty compact set of matrices, and controlled systems (x) over dot is an element of Ax + Bu are considered. Higher-order systems 0 is an element of Px - Du, where and are sets of differential polynomials, are also studied. It is shown that, under natural conditions commonly occurring in robust control theory, with some mild additional restrictions, asymptotic stability of differential inclusions is guaranteed. The main results are variants of small-gain theorems and the principal technique used is the Krasnosel'skii-Pokrovskii principle of absence of bounded solutions.

Generalized quasi mode theory of macroscopic canonical quantization in cavity quantum electrodynamics and quantum optics II. Application to reflection and refraction at a dielectric interface

The generalization of the quasi mode theory of macroscopic quantization in quantum optics and cavity QED presented in the previous paper, is applied to provide a fully quantum theoretic derivation of the laws of reflection and refraction at a boundary. The quasi mode picture of this process involves the annihilation of a photon travelling in the incident region quasi mode, and the subsequent creation of a photon in either the incident region or transmitted region quasi modes. The derivation of the laws of reflection and refraction is achieved through the dual application of the quasi mode theory and a quantum scattering theory based on the Heisenberg picture. Formal expressions from scattering theory are given for the reflection and transmission coefficients. The behaviour of the intensity for a localized one photon wave packet coming in at time minus infinity from the incident direction is examined and it is shown that at time plus infinity, the light intensity is only significant where the classical laws of reflection and refraction predict. The occurrence of both refraction and reflection is dependent upon the quasi mode theory coupling constants between incident and transmitted region quasi modes being nonzero, and it is seen that the contributions to such coupling constants come from the overlap of the mode functions in the boundary layer region, as might be expected from a microscopic theory.

Exploring the interplay between Framing and Securitization theory: the case of the Arab Spring protests in Bahrain

This article advances the theoretical integration between securitization theory and the framing approach, resulting in a set of criteria hereby called security framing. It seeks to make a twofold contribution: to sharpen the study of the ideational elements that underlie the construction of threats, and to advance towards a greater assessment of the audience's preferences. The case study under examination is the 2011 military intervention of the countries of the Gulf Cooperation Council in Bahrain. The security framing of this case will help illuminate the dynamics at play in one of the most important recent events in Gulf politics.

An approach on place attachment, involvement and behavioural intentions in cross-border tourist regions

This study aims at gaining a deeper understanding of customer profiling and behaviour in cross-border tourism destinations. The study is developed under a niche marketing perspective. It is our view that niche marketing is not confined to the limits of national markets. Previous studies suggest that cross-border regions are an attractive notion, yet they require further theoretical and empirical research. There is still a gap in the understanding of destination management in cross-border regions and the customer profile and motivations. Overall this research attempts to produce a deeper understanding of the profile and behaviour of consumers in tourism settings, addressing the predisposition for the destination in specific contexts (cross-border tourism regions).

Postcolonial co-ordinary literature and the Web 2.0/3.0: "Thinking Back" within transmediatic knowledge

Pedro Andrade destaca o papel que as literacias híbridas preenchem numa redefinição pós-colonial da Europa. Em sua opinião, as literacias híbridas constituem uma condição necessária para a desconstrução do discurso colonial e a posterior reconstrução de literacias e literaturas pós-coloniais. Como parte deste processo, o autor argumenta a necessidade de vários tipos de competências que enfatizem a leitura e escrita não apenas dentro de sua própria cultura, mas também nas culturas dos outros. A literacia digital desempenha um papel particularmente importante neste processo, o que nos permite enfatizar as multivocalidades desta alteridade, igualmente na interação entre diferentes tradições de literacia: Ocidental e Oriental, nacional e transnacional, verbal e mediática. Andrade exemplifica o conceito de literatura transmediática com uma série de projetos em que esteve envolvido, por exemplo a Web 3.0 Novel enquanto modalidade daquilo que ele nomeia "GeoNeoLogic Novel". Este género de novel experimental mistura a narrativa com a teoria e a recolha de dados no campo empírico, promovendo uma abordagem que se apresenta simultaneamente regional e global. Em suma, o autor sugere diversos conceitos em primeira mão que classifica de ‘origem Lusófona’, e que representam diversas estratégias pós-coloniais globais também visíveis na área social, política e cultural da Lusofonia: o ‘pensamento-réplica’ (thinking back); o 'conhecimento transmediático' (transmediatic knowledge); a ‘sociedade da escrita comum’ (common writing society); as ‘redes comuns de conflito/significado’ (common webs of conflict and meaning); a literatura co-ordinária (co-ordinary literature).

Instrumental leadership: Measurement and extension of transformational-transactional leadership theory.

Leaders must scan the internal and external environment, chart strategic and task objectives, and provide performance feedback. These instrumental leadership (IL) functions go beyond the motivational and quid-pro quo leader behaviors that comprise the full-range-transformational, transactional, and laissez faire-leadership model. In four studies we examined the construct validity of IL. We found evidence for a four-factor IL model that was highly prototypical of good leadership. IL predicted top-level leader emergence controlling for the full-range factors, initiating structure, and consideration. It also explained unique variance in outcomes beyond the full-range factors; the effects of transformational leadership were vastly overstated when IL was omitted from the model. We discuss the importance of a "fuller full-range" leadership theory for theory and practice. We also showcase our methodological contributions regarding corrections for common method variance (i.e., endogeneity) bias using two-stage least squares (2SLS) regression and Monte Carlo split-sample designs.

Social ventures : the development of the theory of sustainable contributive advantage and initial empirical tests

This thesis attempts to fill gaps in both a theoretical basis and an operational and strategic understanding in the areas of social ventures, social entrepreneurship and nonprofit business models. This study also attempts to bridge the gap in strategic and economic theory between social and commercial ventures. More specifically, this thesis explores sustainable competitive advantage from a resource-based theory perspective and explores how it may be applied to the nonmarket situation of nonprofit organizations and social ventures. It is proposed that a social value-orientation of sustainable competitive advantage, called sustainable contributive advantage, provides a more realistic depiction of what is necessary in order for a social venture to perform better than its competitors over time. In addition to providing this realistic depiction, this research provides a substantial theoretical contribution in the area of economics, social ventures, and strategy research, specifically in regards to resource-based theory. The proposed model for sustainable contributive advantage uses resource-based theory and competitive advantage in order to be applicable to social ventures. This model proposes an explanation of a social venture’s ability to demonstrate consistently superior performance. In order to determine whether sustainable competitive advantage is in fact, appropriate to apply to both social and economic environments, quantitative analyses are conducted on a large sample of nonprofit organizations in a single industry and then compared to similar quantitative analyses conducted on commercial ventures. In comparing the trends and strategies between the two types of entities from a quantitative perspective, propositions are developed regarding a social venture’s resource utilization strategies and their possible impact on performance. Evidence is found to support the necessity of adjusting existing models in resource-based theory in order to apply them to social ventures. Additionally supported is the proposed theory of sustainable contributive advantage. The thesis concludes with recommendations for practitioners, researchers and policy makers as well as suggestions for future research paths.