Miracle-dz/UniFAR-FTUs huggingface dataset:
First-principles calculations of NMR parameters for materials applications

Nuclear magnetic resonance (NMR) is a powerful experimental technique for probing the local environment of nuclei in materials. However, it can be difficult to separate the large number of interactions that are recorded in the resulting spectra. First-principles calculations based on quantum mechanics therefore provide much-needed support for interpreting experimental spectra. In this way, the underlying mechanisms recorded in experimental spectra can be investigated on an atomic level, and trends can be noted with which to guide the direction of future experiments. This thesis presents two cases in which first-principles calculations do just that. The first is an investigation of the perovskite structures of NaNbO 3 , KNbO 3 , LiNbO 3 and the related solid solutions of Na x K 1-x NbO 3 , K x Na 1-x NbO 3 and Li x Na 1-x NbO 3 in order to study how structural disorder affects their NMR parameters. The second investigation involves the calculation of the Knight shift in platinum, palladium and rhodium---in their elemental bulk forms and in a set of surface structures. The Knight shift is a systematic shift in the NMR frequencies of metallic systems. It arises from the hyperfine interaction between the nuclear spins and the spins of the unpaired conduction electrons. When calculating the Knight shift, it is found that the Brillouin zone must be very finely sampled. A discussion of core polarisation is also presented. This is the polarisation of core electrons as a result of their interaction with valence electrons. In the case of Curie paramagnets, core polarisation can have a significant effect on the calculation of hyperfine parameters.
Struggling with the leisure class: tourism, gentrification and displacement

This research explores the socio-spatial impact of tourism in a central neighbourhood of Barcelona. Tourism is a significant cause of neighbourhood change in several places but research on the impact of urban tourism remains scarce. The research argues that a process of tourism gentrification is taking place. From a political economy perspective, the dissertation combines demographic analyses with ethnographic fieldwork and reveals that tourism leads to different forms of displacement. In addition, the research relates neighbourhood change driven by tourism with leisure migration. By doing so, it sheds light on understanding a growing process of transnational gentrification. By putting into conversation gentrification and tourism, the dissertation contributes to both strands of research. Firstly, it points to a geography of tourism gentrification that has been overlooked by research. This provides an alternative understanding of gentrification that differs from conceptualisations originating from the Anglo-Saxon world. Secondly, it shows why the leisure industry in cities should be understood as an example of accumulation by dispossession. In this regard, the research suggests the need to place tourism at the centre of critical urban theory. The demographic findings show (i) that lifestyle migrants represent the main group of gentrifiers in the area of the case study; and (ii) that the neighbourhood experiences a process of population flight led by the out-migration of Catalan-Spanish residents. The ethnographic fieldwork reveals that population flight results from a process of tourism-driven displacement and an unmistakable change in land use involving the conversion of residential space into a tourist district. Displacement is linked to the growth of holiday rentals and hotels as well as to daily disruptions caused by tourism. Tourism makes residential life increasingly unpleasant. The research identifies a process of place-based displacement in which the impact of tourism is experienced as a sense of expulsion from the place rather than as a process of spatial dislocation.
Simulating Wave Propagation Using a Discrete Element Method

E-24 SIMULATING WAVE PROPAGATION USING A DISCRETE ELEMENT METHOD Abstract 1 We present results from simulation of acoustic wave propagation and calculation of wave velocities in granular media using a discrete element method. The discrete elements mimic grains in uncemented and cemented granular media. P-waves and S-waves propagating along different directions at different stress conditions are simulated within the numerical model. The results of the numerical modeling are compared with experiments. The stress dependency and stress-induced anisotropy of the wave velocities are governed primarily by the nonlinearity of the grain contact law by the change in effective coordination number with
Competitive Returns Policies with Salvaging: When Less is More

Online retailers are divided over the optimal use of salvaging in their returns policies. Should firms have restrictive returns policies yet unconstrained use of secondary markets for salvaging, thereby risking oversupply and low salvage values? Or should firms have lenient returns policies while limiting the size of their secondary market, thus engaging in repeated and costly refurbishing activities? This paper investigates optimal returns policy decisions in a competitive environment with endogenous salvaging values. The strategic decisions are two components of the retailer's returns policy: price and restocking fee. We consolidate retailer decisions in a duopoly setup under which endogenous salvaging is modeled as an interaction effect between the primary and secondary market. We find that "smart salvaging" is more profitable and consumer friendly than charging customers to return products and then salvaging them en masse at rock bottom prices in secondary markets. More specifically: if there are exchanges and salvage values are below unit cost then, at equilibrium, it is optimal for retailers to increase restocking fees and prices, which increases profits but reduces customer satisfaction. When salvage values exceed unit cost, only prices increase while restocking fees are eliminated; which boosts both profits and customer satisfaction. Moreover, retailers that asymmetrically dominate their competitors in terms of salvaging can significantly outperform them with regard not only to sales and profits but also to returns policy leniency. This is a win-win outcome because it increases the utility of retailers and customers alike.
Wave-induced ripple development in mixed clay-sand substrates

This paper reports on a series of experiments that aim to provide a fuller understanding of ripple development within clay-sand mixture substrates under oscillatory flow conditions. The work was conducted in the Total Environment Simulator at the University of Hull and constituted 6 separate runs, in which 5 runs were conducted under identical sets of regular waves (an additional run was conducted under irregular waves, but is not discussed in present paper). The bed content was systematically varied in its composition ranging from a pure sand bed through to a bed comprising 7.4% clay. A series of state-of-the-art measurements were employed to quantify interactions of near-bed hydrodynamics, sediment transport, and turbulence over rippled beds formed by wave action, during and after, each run. The experimental results demonstrate the significant influence of the amount of cohesive clay materials in the substrate on ripple evolution under waves. Most importantly, addition of clay in the bed dramatically slowed down the rate of ripple development and evolution. The equilibrium time of each run increased exponentially from 30 minutes under the control conditions of a pure sand bed, rising to ~350 minutes for the bed with the highest fraction of clay. The paper discusses the slower ripple growth rates with higher cohesive fractions, via an influence on critical shear, but highlights that the end equilibrium size of ripples is found to be independent of increasing substrate clay fraction. The suspended particles mass (SPM) concentration indicates that clay particles were suspended and winnowed by wave action. Additionally, laser granulometry of the final substrates verified that ripple crests were composed of pure sand layers that were absent at ripple troughs, reflecting a relatively higher winnowing efficiency at wave ripples crest. The winnowing process and its efficiency is inexorably linked to wave ripple development and evolution. The implications of the results for sediment dynamics in mixed-bed substrates are highlighted and discussed.
Factor structure of the Friends and Family interview.

The aim of this study was to specify the latent construct structure of the Friends and Family Interview (FFI: Steele & Steele, 2005) based on its dimensional scale coding protocol. The FFI is a semi-structured interview measuring attachment in middle childhood. We analyzed data from 341 FFI interviews with children aged 7-12 years, recruited in the Scandinavian Öresund Region. Exploratory Factor Analysis revealed a three-component model as best fitting the data. The first component, denoting attachment security, gathered all dimensional scales for evidence of secure base/safe haven regarding mother/father and coherence in the child's narrative style, along with scales regarding reflective functioning, self-perception, and social functioning. The second component comprised preoccupying feelings of anger, but also derogation. The third component gathered all scales coding idealization. Inter-relations among the components were consistent with attachment theory, and respondents' scores for all three components differed significantly across the four categorical attachment classifications. Affect regulation of negative emotion through anger and through derogation co-occurred, and was distinct from regulation through maintaining a belief that things are better than they appear (idealization). These two affect regulation strategies appeared commonly when reflective functioning, and an organized self-perception, and positive peer relations were less in evidence. The multi-dimensional FFI coding system appears to measure successfully these diverse features of the child's narrative provided in response to the interview. Overall, our findings support the construct validity of the FFI and provide further evidence of its usefulness for assessing attachment in middle childhood and early adolescence.
Characterizing Trees with Minimal ABC Index with Computer Search: A Short Survey

The atom-bond connectivity ( ABC ) index of a graph G = ( V;E ) is deﬁned as ABC ( G ) = ∑ v i v j 2 E √ ( d i + d j (cid:0) 2) = ( d i d j ), where d i denotes the degree of vertex v i of G . Due to its interesting applications in chemistry, this molecular structure descriptor has become one of the most actively studied vertex-degree-based graph invariants. Many eﬀorts were made towards the elementary problem of characterizing tree(s) with minimal ABC index, which remains open and was coined as the “ ABC index conundrum”. Up to date, quite a few signiﬁcant results have been obtained. In the course of research computer search plays a non-negligible role. In the present paper we review the state of the art of the problem. In addition we intend to demonstrate that, repeating the procedure “searching - conjecturing - proving” can be an applicable paradigm to cope with elusive problems of extremal graph characterization.
Perspectives of creators and performers on the digital era

In this contribution, a nearly comprehensive survey among creators and performers in media, arts and entertainment in the Netherlands is presented. It concerns the implications of digital reproduction and distribution for the creative professions as perceived by those working in it. Based on regressions and cluster analysis of the survey data, an analysis is provided of income developments and perceived threats and opportunities of digitisation, as well as an exploration of the underlying socio-economic and professional factors. Many creators and performers perceive digitisation primarily as a threat. Although age is a relevant explanatory factor for the opinions regarding digitisation, the notion of a generation gap is shown to be an oversimplification. Other relevant dimensions include income development, education level and the way digitisation has affected respondents’ discipline.
Chemicals with Mitochondrial Targets for the Treatment of Neurodegenerative Disorders

Background: Mitochondria are undoubtedly key organelles for the cellular function as the main energy supplier, calcium buffer, and apoptosis mediator. Mitochondrial dysfunction has been identified as a common characteristic in most neurodegenerative diseases, i.e., Alzheimer, Parkinson, and epilepsy. This knowledge has opened a new opportunity for the development of new drugs, testing of natural extracts and, finally, application of nanotechnology in search of beneficial effects on mitochondrial components. Objective: To make a search in databases, and to analyze the latest research on mitochondrial-targeted pharmacological interventions for the treatment of neurodegenerative diseases. Method: We searched the databases; focusing on the latest research reports on the treatment of Review Article neurodegenerative disorders with mitochondrial targets, such as antioxidants, inhibitors of mitochondrial permeability transition pore (mPTP), drugs that modify the mitochondrial dynamics, as well as the promising application of nanotechnology in improving drug delivery to the central nervous system. Results: We analyzed over 120 papers for this review. We found evidence of the successful treatment of neurodegenerative diseases in human and experimental models with natural and designed drugs targeting mitochondria. The structure and function is discussed. Conclusion: Mitochondrial dysfunction is a promising target for pharmacological treatment of neurodegenerative diseases. The development of powerful drugs with properties as antioxidants, mitochondrial dynamics and mPTP regulators or design of nanoparticles, all of them with the capacity to reach mitochondria in the central nervous system, preventing neurodegeneration, is becoming a key player in the treatment of neurodegenerative diseases.
Paving the road into college and STEM for Latino students

INTRODUCTION Latinos remain vastly underrepresented in STEM fields (NSF, 2013), despite their rapid population growth in the U.S. (Passel and Cohn, 2008). Numerous factors and barriers have been identified as contributors to Latino underrepresentation in STEM, including issues of inadequate high school preparation, inadequate or insufficient guidance and mentoring (Taningco et al., 2008), pervasive achievement gaps that start very early in education (Gándara, 2006), limited access to role models (Simard, 2009), parents’ socio-economic level (Taningco et al., 2008), immigration status, lack of information on college financial aid opportunities, and limited access to college preparation courses (Zárate and Fabienke, 2007). Because of the multifaceted and complex interrelation between these factors, researchers describe the conditions experienced by many Latino students in the U.S. as one of “accumulated disadvantage” (Schneider et al., 2006). STEM outreach programs that attempt to level the playing field for underserved students and to increase college access and career interest in areas of underrepresentation, such as STEM, therefore need to address these multiple factors simultaneously. Many college pipeline programs focus on promoting student interest and access to college (Bonous-Hammarth and Allen, 2005). Mentoring, a common strategy employed by ABSTRACT: The purpose of this study is to thoroughly describe a program designed to strengthen the pipeline of Latino students into post-secondary science, technology, engineering, and mathematics (STEM) education, and present evaluation data to assess multiyear effectiveness. The program includes a suite of interventions aimed at students and families, and was implemented in a low-income school cluster with a high Latino population in metro Atlanta. Our intervention includes a high school and middle school mentoring program, STEM-focused extracurricular activities (summer camps, research and community service opportunities), and college and STEM career-focused community events for families. Results suggest that GoSTEM has a positive impact on students and families with respect to college and career awareness. The mentoring program components also increase students’ college readiness and self-regulatory skills at the high school level. The extracurricular programs support this effort by increasing students’ STEM-related content knowledge and learning, and their understanding about STEM careers for both high school and middle school students. Lessons learned are also presented to help guide other practitioners of Latino outreach programs.
Eventos narrativos, comunidades y arquitecturas de práctica docente

Los que corren son buenos tiempos para la profesion de ensenar a ensenar. Lentamente, pero en forma decidida, quienes desarrollamos la tarea de empoderar a futuros docentes para que puedan afectar positivamente el aprendizaje de sus alumnos, hemos aprendido a abrazar paradigmas de investigacion que centran la produccion del conocimiento en realidades situadas en las cuales la cacofonia de voces de docentes y alumnos, situados en tiempo y espacio, ganan prevalencia sobre analisis de corte cuantitativo orientados a la generalizacion.
Investigating the Role of Academic Vitality and Happiness in Predicting the Students Creativity in Lorestan University of Medical Sciences

Introduction: Creativity as a mental activity has been a great need in all aspects of human life. The purpose of this study was to investigate the role of academic vitality and happiness in predicting Students’ creativity in Lorestan University of Medical Sciences. Methods: The present study was a descriptive-analytic study of correlation type on all midwifery, nursing, health and paramedical students of Lorestan University of Medical Sciences during the academic year of 2017-18. The sample size was 210 people (%57.1 female and %42.9 male) according to Morgan table and they were selected by random cluster sampling. The tools for collecting data included Oxford happiness questionnaire, Abedi's creativity, Hussain-Chari's and Dehghanizadeh academic vitality. Data were analyzed using Pearson Correlation Coefficient, multiple regression and independent t-test through SPSS. Results: The results showed that there was a positive and significant relationship between academic vitality and happiness with creativity among girls and boys (p<0.01). The results of multiple regression analysis in step-by-step manner showed that among the girls and boys, academic vitality and happiness variables predicted 13.9 % and 18 % of variance of creativity, respectively. On the other hand, the results of independent groups showed that there was a significant difference between academic vitality, happiness and creativity of male and female students, so that creativity (p<0.01) was higher among boys than girls and academic vitality (p<0.001) And happiness (p<0.01) was higher among girls than boys. Conclusion
Exploration Application of BIM technology on artificial island engineering

With the continuous development of the transportation industry, the project of artificial traffic island is attracting more and more attention. However, the traditional design method has not met requirements for the complex structures of artificial islands. This paper discusses the application of BIM technology in the field of the design for artificial islands. Based on the practical engineering, the paper further proposes how to effectively use the BIM technology in the complex designs of artificial traffic islands, and presents the application effect. Finally, the BIM technology is successfully and effectively applied to the implement of 3D collaborative design, visualization of engineering design, and demonstration of construction progress. *This paper is Supported by the Fundamental Research Funds for the Central Public Welfare Research Institutes(TKS160301).
Mental Morbidity among Medical Students in India

Aims: The current study compares the rate and pattern of mental morbidity in medical students of first semester and final semester and to evaluate its association with socio-demographic and other variables. Methods and Material: This was cross-sectional study done at tertiary care centre of North India. Sample included first and final semester students. Socio-demographic information sheet and GHQ-60 questionnaire was administered, based on which probable cases (score of 12 or above) of psychiatric problems were detected which were then diagnosed according to ICD-10. A battery of instruments to determine the role of various factors including personality disorders, neurosis, life events, family and college environment were administered. Frequency distribution, chi-square test and‘t’test were applied. Results: Medical college entrants had higher psychiatric problems than their outgoing counterparts (32% V/s 25%) with higher male preponderance. Low and middle family income outgoing medical students had significantly higher frequency of mental ill health (p=0.05). Mentally unwell entrants had significant difference on all the parameters of MHQ as compared to outgoing students who were positive on only four parameters. Medical entrants had more dysfunctional personality traits, less coping responses as compared to outgoing students. In medical outgoing group, significant differences were observed on both presumptive stressful life events and medical college environment scale while significant differences exist only on medical college environment scale in entrant group. Conclusions: Compared to medical outgoing students, entrant had more psychiatric problems with larger disturbances on MHQ, dysfunctional personality traits, less coping response, difficult medical college environment.
High School Students’ Language Related Struggles with Contextualized Differential Equations

Upon observing with concern that the majority of high school students experienced severe language related difficulties when solving contextualized differential equations, the researcher then decided to investigate the kinds of such challenges and their impact on students’ learning of differential equations. A sample of 10 mathematics students was selected from one urban high school in one province in Zimbabwe. Written tasks and follow up interviews were employed as data collection tools for the study. Content analysis technique was applied to the written responses and interview transcriptions to obtain a revealing picture of how the kinds of the language related challenges interfere with the growth of mathematical content. The study revealed that the students struggled with interpreting and formulating differential equations from given mathematical situations. Further, interpretation of given initial conditions posed a challenge to the learners. A major consequence of these language related challenges was that the students could not generate complete solutions and lack of interplay between conceptual and procedural fluency was one of the insights generated from this study with regards to the learning of differential equations. The study findings have important implications for instruction in high school mathematics lessons such as the need to develop and foster the students’ abilities to engage in adaptive reasoning and use multiple modes of presenting content in order to promote students’ understanding of contextualized differential equations.