Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO2(110) in photooxidation using density functional theory calculations with hybrid functional

Using density functional theory calculations with HSE 06 functional, we obtained the structures of spin-polarized radicals on rutile TiO2(110), which is crucial to understand the photooxidation at the atomic level, and further calculate the thermodynamic stabilities of these radicals. By analyzing the results, we identify the structural features for hole trapping in the system, and reveal the mutual effects among the geometric structures, the energy levels of trapped hole states and their hole trapping capacities. Furthermore, the results from HSE 06 functional are compared to those from DFT + U and the stability trend of radicals against the number of slabs is tested. The effect of trapped holes on two important steps of the oxygen evolution reaction, i.e. water dissociation and the oxygen removal, is investigated and discussed.

Oxygen vacancy formation in CeO2 and Ce1-xZrxO2 solid solutions:electron localization, electrostatic potential and structural relaxation

Ceria (CeO2) and ceria-based composite materials, especially Ce1-xZrxO2 solid solutions, possess a wide range of applications in many important catalytic processes, such as three-way catalysts, owing to their excellent oxygen storage capacity (OSC) through the oxygen vacancy formation and refilling. Much of this activity has focused on the understanding of the electronic and structural properties of defective CeO2 with and without doping, and comprehending the determining factor for oxygen vacancy formation and the rule to tune the formation energy by doping has constituted a central issue in material chemistry related to ceria. However, the calculation on electronic structures and the corresponding relaxation patterns in defective CeO2-x oxides remains at present a challenge in the DFT framework. A pragmatic approach based on density functional theory with the inclusion of on-site Coulomb correction, i.e. the so-called DFT + U technique, has been extensively applied in the majority of recent theoretical investigations. Firstly, we review briefly the latest electronic structure calculations of defective CeO2(111), focusing on the phenomenon of multiple configurations of the localized 4f electrons, as well as the discussions of its formation mechanism and the catalytic role in activating the O-2 molecule. Secondly, aiming at shedding light on the doping effect on tuning the oxygen vacancy formation in ceria-based solid solutions, we summarize the recent theoretical results of Ce1-xZrxO2 solid solutions in terms of the effect of dopant concentrations and crystal phases. A general model on O vacancy formation is also discussed; it consists of electrostatic and structural relaxation terms, and the vital role of the later is emphasized. Particularly, we discuss the crucial role of the localized structural relaxation patterns in determining the superb oxygen storage capacity in kappa-phase Ce1-xZr1-xO2. Thirdly, we briefly discuss some interesting findings for the oxygen vacancy formation in pure ceria nanoparticles (NPs) uncovered by DFT calculations and compare those with the bulk or extended surfaces of ceria as well as different particle sizes, emphasizing the role of the electrostatic field in determining the O vacancy formation.

A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2:Electrostatic Interaction and Structural Relaxation

Using density functional theory with the inclusion of on-site Coulomb Correction, the O vacancy formation energies of CexZr1-xO2 solid solutions with a series of Ce/Zr ratios are calculated, and a model to understand the results is proposed. It consists of electrostatic and structural relaxation terms, and the latter is found to play a vital role in affecting the O vacancy formation energies. Using this model, several long-standing questions in the field, such as why ceria with 50% ZrO2 usually exhibit the best oxygen storage capacity, can be explained. Some implications of the new interpretation are also discussed.

Practicing peace: Psychological roots of transforming conflicts

The practice of sustainable peace is a process that must be initiated, nourished and revised. The
“social energies” of conflict transformation – truth, mercy, justice, peace – offer a useful model to describe the transformative power of this practice. These social energies can be conceptualized as a combination of norms or values, on the one hand, and actions directed toward social reconstruction, on the other. As such, the social energies of conflict transformation are both the guideposts and the engine in the journey of practicing sustainable peace. This article begins by
linking psychological constructs of narrative/voice, empathy/altruism, individual/collective guilt, and security/fear with the social energies, highlighting the interdependence of processes and shifting the focus away from pathology toward an emphasis on harmony. An empirical application of how the four social energies contribute to the mobilization, maintenance and adaptations in on-going peace processes in post-war Guatemala is then presented. By analyzing the interaction among diverse actors and goals in the decade and a half since the signing of the 1996 Peace Accords, current theory is extended in two ways: a) differentiation between elite and grassroots initiatives, and b) specification and evaluation the impact of various efforts on episodic and structural violence. We conclude that although national and local processes have
had limited success, more integrated practices of truth, mercy, justice and peace are necessary if Guatemala is to make sustainable peace a reality. The findings from this case study have policy and practical implications for other countries facing protracted, violent conflict.

Symposium - Organisational transformation in policing: Leadership and change in extreme contexts

Nearly 4000 people died in Northern Ireland’s long running conflict, 314 of them police officers (Brewer and Magee 1991, Brewer 1996, Hennessey 1999, Guelke and Milton-Edwards 2000). The republican and loyalist ceasefires of 1994 were the first significant signal that NI society was moving beyond the ‘troubles’ and towards a normalised political environment. The Belfast (Good Friday) Agreement of 1998 cemented that movement (Hennessey 1999). Policing was a key and seemingly unresolvable element of the conflict, seen as unrepresentative and partisan. Its reform or ‘recasting’ in a new dispensation was an integral part of the conflict transformation endeavour(Ellison 2010). As one of the most controversial elements of the conflicted past, it had remained outside the Agreement and was subject to a specific commission of interest (1999), generally known as the Patten Commission. The Commission’s far reaching proposals included a change of name, badge and uniform, the introduction of 50/50 recruitment (50% Roman Catholic and 50% other), a new focus on human rights, a new district command and headquarter structure, a review of ‘Special Branch’ and covert techniques, a concern for ‘policing with the community’ and a significant voluntary severance process to make room for new recruits, unconnected with the past history of the organisation(Murphy 2013).

This paper reflects upon the first data collection phase of a long term processual study of organisational change within the Royal Ulster Constabulary / Police Service of Northern Ireland. This phase (1996-2002) covers early organisational change initiation (including the pre-change period) and implementation including the instigation of symbolic changes (name, badge, and crest) and structural changes (new HQ structure and District Command structure). It utilises internal documentation including messages from the organisations leaders, interviews with forty key informants (identified through a combination of snow-balling from referrals by initial contacts, and key interviews with significant individuals), as well as external documentation and commentary on public perceptions of the change. Using a processual lens (Langley, Smallman et al. 2013) it seeks to understand this initial change phase and its relative success in a highly politicised environment.

By engaging key individuals internally and externally, setting up a dedicated change team, adopting a non normative, non urgent, calming approach to dissent, communicating in orthodox and unorthodox ways with members, acknowledging the huge emotional strain of letting go of the organisation’s name and all it embodied, and re-emphasising the role of officers as ‘police first’, rather than ‘RUC first’, the organisations leadership remained in control of a volatile and unhappy organisational body and succeeded in moving it on through this initial phase, even while much of the political establishment lambasted them externally. Three years into this change process the organisation had a new name, a new crest, new structures, procedures and was deeply engaged in embedding the joint principles of human rights and community policing within its re-woven fabric. While significant problems remained, the new Police Service of Northern Ireland had successfully begun a long journey to full community acceptance in a post conflict context.

This case illustrates the significant challenges of leading change under political pressure, with external oversight and no space for failure(Hannah, Uhl-Bien et al. 2009). It empirically reflects the reality of change implementation as messy, disruptive and unpredictable and highlights the significance of political skill and contextual understanding to success in the early stages(Buchanan and Boddy 1992). The implications of this for change theory and the practice of change implementation are explored (Eisenhardt and Graebner 2007) and some conclusions drawn about what such an extreme case tells us about change generally and change implementation under pressure.

Recovery of Sleep or Recovery of Self? A Grounded Theory Study of Residents’ Decision Making Regarding How to Spend Their Nonclinical Postcall Time

Purpose: As resident work hours policies evolve, residents’ off-duty time remains poorly understood. Despite assumptions about how residents should be using their postcall, off-duty time, there is little research on how residents actually use this time and the reasoning underpinning their activities. This study sought to understand residents’ nonclinical postcall activities when they leave the hospital, their decision-making processes, and their perspectives on the relationship between these activities and their well-being or recovery.

Method: The study took place at a Liaison Committee on Medical Education–accredited Canadian medical school from 2012 to 2014. The authors recruited a purposive and convenience sample of postgraduate year 1–5 residents from six surgical and nonsurgical specialties at three hospitals affiliated with the medical school. Using a constructivist grounded theory approach, semistructured interviews were conducted, audio-taped, transcribed, anonymized, and combined with field notes. The authors analyzed interview transcripts using constant comparative analysis and performed post hoc member checking.

Results: Twenty-four residents participated. Residents characterized their predominant approach to postcall decision making as one of making trade-offs between multiple, competing, seemingly incompatible, but equally valuable, activities. Participants exhibited two different trade-off orientations: being oriented toward maintaining a normal life or toward mitigating fatigue.

Conclusions: The authors’ findings on residents’ trade-off orientations suggest a dual recovery model with postcall trade-offs motivated by the recovery of sleep or of self. This model challenges the dominant viewpoint in the current duty hours literature and suggests that the duty hours discussion must be broadened to include other recovery processes.

Unsupervised Solution Post Identification from Discussion Forums

Discussion forums have evolved into a dependablesource of knowledge to solvecommon problems. However, only a minorityof the posts in discussion forumsare solution posts. Identifying solutionposts from discussion forums, hence, is animportant research problem. In this paper,we present a technique for unsupervisedsolution post identification leveraginga so far unexplored textual feature, thatof lexical correlations between problemsand solutions. We use translation modelsand language models to exploit lexicalcorrelations and solution post characterrespectively. Our technique is designedto not rely much on structural featuressuch as post metadata since suchfeatures are often not uniformly availableacross forums. Our clustering-based iterativesolution identification approach basedon the EM-formulation performs favorablyin an empirical evaluation, beatingthe only unsupervised solution identificationtechnique from literature by a verylarge margin. We also show that our unsupervisedtechnique is competitive againstmethods that require supervision, outperformingone such technique comfortably.

Employing neo-Durkheimian institutional theory in crosscultural accounting research

Purpose
Neo-Durkheimian institutional theory, as developed by the anthropologist Mary Douglas, is proposed as a suitable theory base for undertaking cross-cultural accounting research. Her social theory provides a structure for examining within-country and cross-country actions and behaviours of different groups and communities. It avoids associating nations and cultures, instead contending any nation will comprise four different solidarities engaging in constant
dialogues. Further, it is a dynamic theory able to take account of cultural change.

Design/methodology/approach
The paper establishes a case for using neo-Durkheimian institutional theory in cross-cultural accounting research by specifying the key components of the theory and addressing common criticisms. To illustrate how the theory might be utilised in the domain of accounting and finance research, a comparative interpretation of the different experiences of financialization in Germany and the UK is provided drawing on Douglas’s grid-group schema.

Findings (mandatory)
Neo-Durkheimian institutional theory is deemed sufficiently capable of interpreting the
behaviours of different social groups and is not open to the same criticisms as Hofstede’s
work. Differences in Douglasian cultural dialogues in the post-1945 history of Germany and
the UK provide an explanation of the variations in the comparative experiences of
financialization.

Crafting Modern Design in Italy, from Post-War to Postmodernism

The years between 1945 and the early 1980s are the most celebrated in Italy’s design history. From the rhetoric of reconstruction to the postmodern provocations of the Memphis design collective, Italy’s architects played a vital role in shaping the country’s encounter with post-war modernity. Yet as often as this story has been told, it is incomplete. Craft was vital to the realisation of post-war Italian design, and an area of intense creativity in its own right, and yet has been marginalised and excluded in design historiography.

Examining how post-secondary L2 readers make use of background knowledge when reading literary texts an exploratory study

Literary texts offer rich opportunities for language learning. However, can second language (L2) learners fully understand L2 literary texts? According to Bernhardt (2001):"the act of reading in a second language is extremely tricky -- is even trickier with literary texts that are inherently ambiguous, full of metaphor and intertextual relations to texts to which the readers have no access" (p.198). In other words, L2 readers are often poorly equipped grammatically, linguistically and culturally to cope with literary texts in which it might be difficult to recognize figurative language, to comprehend metaphors, to identify underlying cultural assumptions and above all to think critically while navigating those complexities. Therefore, during the reading process, L2 readers encounter gaps in the text which necessarily compel them to use whatever background knowledge they possess in order to create meaning. The purpose of this research is to see exactly how post-secondary L2 readers use their existing background knowledge to understand literary texts and what they do when confronted with text passages for which they lack such knowledge.

Structural Diversity in Antibody Interactions with HIV-1 Env Immunogens

Thesis (Ph.D.)--University of Washington, 2013

On the conservatism of post-Jungian criticism: competing concepts of the symbol in Freud, Jung and Walter Benjamin

The renewed interest in analytical psychology by academics working in the humanities has led to the emergence of a post-Jungian field of cultural criticism, at the theoretical core of which stands Jung's theory of symbolism. This article examines the centrality of symbolism to both Freud and Jung's psychology and explains how the differing concepts of the symbol lead to their divergent theories of interpretation in psychology and art criticism. Acknowledging the advantages of Jung's more expansive account of the symbol, it argues that Walter Benjamin's critical engagement with Jung nonetheless provides a useful correction to the problematic conservatism inherent to his concept of the symbol and its contemporary application.

Defining the nation, defining public television: discourses of publics on public service television in post-communist Latvia

Institutional and political economy approaches have long dominated the study of post-Communist public broadcasting, as well as the entire body of post-Communist media transformations research, and the enquiry into publics of public broadcasting has traditionally been neglected. Though media scholars like to talk about a deep crisis in the relationship between public broadcasters and their publics in former Communist bloc countries across Central and Eastern Europe, little has been done to understand the relationship between public broadcasters and their publics in these societies drawing on qualitative audience research tradition. Building on Hirschman’s influential theory of ‘exit, voice and loyalty’, which made it possible to see viewing choices audiences make as an act of agency, in combination with theoretical tools developed within the framework of social constructionist approaches to national imagination and broadcasting, my study focuses on the investigation of responses publics of the Latvian public television LTV have developed vis-à-vis its role as contributing to the nation-building project in this ex-Soviet Baltic country. With the help of focus groups methodology and family ethnography, the thesis aims to explore the relationship between the way members of the ethno-linguistic majority of Latvian-speakers and the sizeable ethno-linguistic minority of Russian-speakers conceptualize the public broadcaster LTV, as well as understand the concept of public broadcasting more generally, and the way they define the national ‘we’. The study concludes that what I call publics of LTV employ Hirschman’s described exit mechanism as a voice-type response. Through their rejection of public television which, for a number of complex reasons they consider to be a state broadcaster serving the interests of those in power they voice their protest against the country’s political establishment and in the case of its Russian-speaking publics also against the government’s ethno-nationalistic conception of the national ‘we’. I also find that though having exited from the public broadcaster LTV, its publics have not abandoned the idea of public broadcasting as such. At least at a normative level the public broadcasting ideals are recognized, accepted and valued, though they are not necessarily associated with the country’s de jure institutional embodiment of public broadcasting LTV. Rejection of the public television has also not made its non-loyal publics ‘less citizens’. The commercial rivals of LTV, be they national or, in the case of Russian-speaking audiences, localized transnational Russian television, have allowed their viewers to exercise citizenship and be loyal nationals day in day out in a way that is more liberal and flexible than the hegemonic form of citizenship and national imagination of the public television LTV can offer.

A technology diffusion perspective of Enterprise Resource Planning across European Small and Medium Enterprises: from determinants to Use to Value

Tese apresentada como requisito parcial para obtenção do grau de Doutor em Gestão de Informação

Differences in ERP use and value across Iberian Manufacturing and Services SMEs

Enterprise Resource Planning (ERP) system literature reports very little research on post-adoption stages, that is, actual usage and value. Even fewer studies focus on the specificities of an industry analysis. Based on the Technology-Organizational-Environment (TOE) framework and the Resource-Based View (RBV) theory, we develop a research model to measure and examine determinants of ERP use and value and their impact in the Iberian region (Portugal and Spain) across Manufacturing and Services industries in Small and Medium Enterprises (SMEs). The empirical test was conducted through structural equation modelling, using data from 261 firms in the peninsula in the Manufacturing and Service industries. Results show that amongst ERP use determinants, Training is the most important determinant for Service firms and Compatibility for Manufacturing firms. Firm size, Analytics, and Collaboration contribute to ERP Value in both industries, with Analytics being more important for the Service industry. The paper provides insight into which determinants contribute to ERP use and ERP value in Iberian Manufacturing and Services SMEs, offering managerial and academic implications.