Managing uncertainty in data-derived densities to accelerate density functional theory

Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free density functional theory. However, extrapolations of densities learned from a training set to dissimilar structures could result in inaccurate results, which would limit the applicability of the method. Here, we show that a non-Bayesian approach can produce estimates of uncertainty which can successfully distinguish accurate from inaccurate predictions of electron density. We apply our approach to density functional theory where we initialise calculations with data-derived densities only when we are confident about their quality. This results in a guaranteed acceleration to self-consistency for configurations that are similar to those seen during training and could be useful for sampling based methods, where previous ground state densities cannot be used to initialise subsequent calculations

Roles of endothelial dysfunction and injury in mercury-induced cardiotoxicity

Cardiovascular disease (CVD) is the leading global cause of mortality and morbidity and presents a significant economic impact in the form of healthcare costs. The development of cardiovascular disease has many facets ranging from unhealthy lifestyle choices to unavoidable environmental toxins. Among these toxins that contribute to CVD, environmental and dietary exposure to organic mercury, in the form of methyl mercury (MeHg), presents a considerable cause for concern. Human exposure to this toxin has increased as a surge of industrialization sweeps the globe and many people are unaware that their normal diet, especially intake of fish and rice, has exposed them to MeHg. While traditionally labeled a neurotoxin, MeHg has been epidemiologically linked to CVD pathologies; However, its role in development and promotion of atherosclerosis, an initial step in more immediately life-threatening CVDs, remains unclear. Human microvascular endothelial cells (HMEC-1) are a well-characterized endothelial cell line that retains many important biomarkers and properties of human vascular cells. This study was conducted to examine the role that MeHg plays in the adhesion of circulating monocytes to vascular endothelial cells, a critical step in atherosclerosis, and attempts to clarify the underlying mechanisms. MeHg treatment significantly induced the adhesion of monocyte to HMEC-1 endothelial cells, while also upregulating the production of proinflammatory cytokines interleukin-6 (IL-6), interleukin-8 (IL-8). Further, MeHg treatment also upregulated the chemotactic cytokine monocyte chemoattractant protein-1 and intercellular adhesion molecule-1 (ICAM-1). These molecules are imperative for the firm adhesion of leukocytes to endothelial cells. Additionally, the nuclear factor kappa B (NF-?B) signaling pathway is an important regulator in the expression of adhesion molecules and chemokines. Our results further demonstrated that MeHg stimulated a significant increase in NF-?B activation as measured by the eLUCIdate™ NF-?B reporter cell line. These findings suggest that NF-?B signaling pathway activation by MeHg is an important factor in the binding of monocytes to endothelial cells. Finally, cell death by necrosis has been suggested to contribute to endothelial cell dysfunction promoting cytokine release into the surrounding cellular matrix, exacerbating atherosclerotic development [1]. By using flow cytometric analysis with 7-AAD and AnnexinV/PI, MeHg treatment only caused a significant increase in necrotic cell death at 2.0 µM concentrations without initiating apoptosis. This study provides new insights into the molecular actions of MeHg that can lead to endothelial dysfunction, inflammation and subsequent atherosclerotic development. This contributes to our understanding of the detrimental effects of human exposure to MeHg which remains an important human health concern in a rapidly industrializing world. [This abstract has been edited to remove characters that will not display in this system. Please see the PDF for the full abstract.]]]> 2019 Methylmercury $x Physiological effect Methylmercury$x Toxicology Vascular endothelial cells Atherosclerosis $x Etiology Cardiovascular system$x Pathophysiology English http://libres.uncg.edu/ir/uncg/f/Fowler_uncg_0154M_12829.pdf oai:libres.uncg.edu/26800 2019-08-20T09:59:27Z UNCG The last war of honor: manhood, race, gender, class and conscription in North Carolina during the First World War Hall, James Wilson NC DOCKS at The University of North Carolina at Greensboro <![CDATA[This dissertation examines the effects of conscription in North Carolina during the First World War. While primarily focusing on the war years of 1917 – 1918, I also explore the history of personal service in the state from the colonial period to just before the war, and also examine broadly the memory of service and the influence of the war in the years leading up to the Second World War. Research for this study centered on primary source materials from archives, as well as biographies from key individuals, information from newspapers and published reports, and contemporary material from select secondary sources. This dissertation challenges the prevailing narrative that conscription and the war were heavily resisted throughout the South. Rather, I argue that the current views fail to examine the war as a series of events and reactions within the finite period of U.S. involvement, and that in North Carolina support for the war and for conscription grew both within and outside of the official organs tasked to support the conflict. While later histories sometimes labeled the war as useless, for North Carolinians their service was celebrated proudly. They had been asked to serve, to help win a war, and they had done so

The re-evaluation of a clerical aptitude test

The development of aptitude tests, as a means of selecting applicants for employment, has accompanied the growth of business enterprise. The recognition of the fact that the placement of an applicant in a position for which he is poorly equipped usually results in an actual loss of money to the employer has stimulated the growth of interest in pre-employment testing. A test is not considered valid—or capable of the performance claimed for it—until it has been administered to experienced workers and the results found to be closely related with the degree of success already achieved by these workers. This success may be measured by any of various standards, such as production, wages, bonus earnings, job level, or the judgment of the supervisors. When the relationship of test scores and employee-success has been established, then the test may be of value in predicting the probable success of the applicant

The anatomy of joy: transforming perceptions of mysticism in the Early Modern period

In Early Modern England, Christian mysticism was often associated with religious “enthusiasm” and was, therefore, discouraged by the Church of England. Those with a temperament which drew them to this intuitive and affective approach to spirituality often found themselves misunderstood and persecuted. Accusations against them ranged from heresy and superstition to perversion and madness. Despite this climate of fear and suspicion, mysticism did not die out. Protestants, as well as Catholics, still claimed to experience mystical phenomena and strove to understand the source and meaning of these experiences. Because of the lack of an over-arching tradition of mystical teachings in the Church of England, Protestant mystics developed their own individuated explanations and interpretations of these phenomena. Examining the lives of individual mystics in their historical contexts and through the lens of their own writings provides a way to analyze how contemporary pressures from religion, politics, epistemology, and science affected their approaches to understanding their experiences. This study examines the lives and writings of a variety of Early Modern English mystics. After the initial review of the literature and methods in Chapter 1, Chapter 2 focuses on the mystagogical texts of the recusants Benet of Canfield and Augustine Baker, examining how their Protestant education and their law training influenced the writing of these vernacular manuals and the effects of the popularity of these works. Chapter 3 examines ecstatic imagery in the poetry of Robert Southwell and Richard Crashaw. Both authors use their depictions of this type of mystical experience to create liminal spaces through which they invite readers to seek spiritual transformation. Chapter 4 then analyzes the autobiographical writings of the religious radicals John Bunyan, George Fox, and Jane Ward Lead with an emphasis on the overlapping elements of their experiences, their individuated responses, and the influence of those responses on others both locally and nationally. The final chapter discusses how the nature mystics Henry Vaughan and Thomas Traherne used contemporary popular sciences in an attempt to legitimize mysticism in an era of growing emphasis on empiricism and rational thought. In each of these chapters, we see how the selected authors’ responses to various mystical phenomena, as recorded in their writings, affected not only their own lives, but the lives of others within their faith communities and throughout the nation at large. Examining these responses reveals how their individuated approaches to understanding and interpreting mystical phenomena, in turn, influenced their contributions to English literature, religion, and society

A change is gonna come: a critical study of the impact of a community organizing group on power relations and public life

This research study examines the impact of the congregation-based community organizing group, Communities Helping All Neighbors Gain Empowerment (CHANGE), on power relations and public life in Winston-Salem, North Carolina. Utilizing an action research approach and multiple modes of data collection, I compare and contrast the perspectives of public officials, business leaders, and CHANGE members regarding CHANGE's work in the community. The findings suggest that CHANGE is credited for bringing diverse groups together and increasing participation in public life. While the organization has made some significant inroads in shifting power relations and securing a role in governance, it will need to continue to diversify its constituency to ensure an enduring and effective presence in the community. Recognizing the limitations of a congregation-based approach to civic engagement including the potential marginalization of different groups, this study takes a philosophical turn in its concluding chapter. The need to cultivate democratic citizenship early in people's lives and the role that educators can play in that work is discussed. The importance of creating public spaces, particularly in classrooms, where diverse individuals and groups can engage in meaningful civic discourse and action also is addressed. I argue that integrating community organizing skills can assist in this effort. I assert that educators who engender an organizing consciousness in the classroom can help equip students with skills vital for shaping democratic citizenship

Writing across the curriculum : a call for pedagogical change in the secondary school

The purpose of this investigation was to assess the effectiveness of staff development in the form of workshops, which presented writing across the curriculum theory and practice, upon the writing apprehension level and attitudes toward writing of secondary school teachers. A quasi-experimental pretest-posttest, non-equivalent control group design was the procedure utilized in this study. The Daly-Miller Writing Apprehension Test and the National Council of English Opinionnaire were administered as a pretest to two groups of 15 teachers at a rural high school in North Carolina in order to test two null hypotheses dealing with teacher writing apprehension and attitudes toward writing. After one group was exposed to writing across the curriculum theory and practice through a series of 10 workshops, both groups were again administered the Daly-Miller Writing Apprehension Test and the NCTE Opinionnaire. An analysis of covariance was used to analyze the pretest and posttest scores, using the pretest as a covariate

A measurement of parental opinions toward a university nursery school and its contribution toward the child's social, physical, emotional and intellectual development

Research indicated that if the experiences a child had in a nursery school were vital to his needs, they contributed greatly to his wholesome development socially, physically, emotionally, and intellectually. Studies cited in review of literature emphasized the importance of attitudes in childrearing practices, but little research had been done on the parents' attitudes toward preschool education. The purposes of this study were (1) to determine favorability of parental opinions toward a university nursery school and (2) to determine whether there was a significant difference between the opinions of parents who have had previous experience with a university nursery school and those who have not

The Empty Bowls Project: Creating, Leading, and Sustaining a Social Enterprise

Lisa and John never envisioned that a luncheon held 20 years ago at their local high school would grow into The Empty Bowls Project, an international grassroots effort to fight hunger. The premise is simple in that potters, educators, students, and others create handcrafted bowls and serve a simple meal of soup and bread. In exchange for cash donations, attendees take home the bowl to recall all the empty bowls in the world. Monies raised are donated to community-based organizations working toward food security. The founders subsequently formed the nonprofit Imagine Render and now are considering their succession and future direction

Beyond ‘‘Does it Pay to be Green?’’ A Meta-Analysis of Moderators of the CEP–CFP Relationship

Review of extant research on the corporate environmental performance (CEP) and corporate financial performance (CFP) link generally demonstrates a positive relationship. However, some arguments and empirical results have demonstrated otherwise. As a result, researchers have called for a contingency approach to this research stream, which moves beyond the basic question ‘‘does it pay to be green?’’ and instead asks ‘‘when does it pay to be green?’’ In answering this call, we provide a meta-analytic review of CEP–CFP literature in which we identify potential moderators to the CEP–CFP relationship including environmental performance type (e.g., reactive vs. proactive performance), firm characteristics (e.g., large vs. small firms), and methodological issues (e.g., self-report measures). By analyzing these contingencies, this study attempts to provide a basis on which to draw conclusions regarding some inconsistencies and debates in the CEP–CFP research. Some of the results of the moderator analysis suggest that small firms benefit from environmental performance as much or more than large firms, US firms seem to benefit more than international counterparts, and environmental performance seems to have the strongest influence on market- measures of financial performance

Strength in numbers or guilt by association?: Intragroup effects of female chief executive appointments

We predict that the media reports on female CEOs as a coherent group, whereas male CEOs are treated as individuals by the media. We also suggest that the resulting investors’ perceptions of group entitativity of female-led ?rms may not only in?uence the succession event–performance relationship at the focal ?rm, but may also have a signi?cant effect on the value of other female-led companies. Results of a text analysis and an event study of appointments of female CEOs to Fortune 1000 ?rms provide support for these predictions