jimnoneill/paper-to-field-training huggingface dataset:
PsiRESP: calculating RESP charges with Psi4

Field: Chemistry (Physical Sciences)

Molecular dynamics (MD) simulations study the movement of particles over time, and have become a fundamental tool in biomedical and materials research.The accuracy of a MD simulation depends on its ability to model the physics of the chosen system, a capacity that arises from the parameters used to model the interactions between atoms (also known as a "force field").The functional form of most force fields is an approximation of real word physics to allow for tractable simulation; one common simplification is to model the dynamic distribution of electrons around an atom as single, static, fixed partial charge.Electrostatic interactions between non-bonded atoms can then be simplified to pairwise interactions between the partial charges.PsiRESP is a Python package that uses the Psi4 quantum chemistry engine to calculate atomic partial charges.It supports multiple methods, each based on the electrostatic potential experienced at particular grid points around the molecule.These partial charges can then be used in MD simulations.
Observations on the mobilization of strength in reinforced soil structures

Field: Engineering (Physical Sciences)

Confidence in the design of reinforced retaining structures is based on a limited body of experimental field data from performance monitoring of a relatively small number of case studies. In order to improve upon that confidence in design, this research addresses the back-analysis of the only field study involving a reinforced steep slope with independent measurements of tensile force and strain, which was first described by Fannin & Hermann (1990). Knowing the mobilized strength in the reinforcement, a back-analysis was performed using widely accepted design practice, with the purpose of establishing the mobilized angle of friction within the backfill soil of the structure. The mobilized friction angle was compared with the findings of laboratory shear strength tests in direct shear, triaxial and plane-strain conditions. The comparison provides further evidence in support of the expectation that plane-strain conditions prevail within the reinforced steep slope, and the recommendation in the British code of practice to use the peak friction angle for design. Additionally, visual inspection and index testing on exhumed geogrid samples from the structure described by Fannin & Hermann (1990) established that the geogrid has experienced no major physical damage, nor any significant degradation associated with durability of the polymer material. Moreover, rapid loading creep tests data show excellent agreement between exhumed and typical values, implying no significant durability degradation in the geogrid of the Skedsmo structure. Accordingly, isochronous load-strain-time data can be used with confidence for predicting the long-term strain of geogrid reinforced soil structures.
Enacting affirmative ethics in education: A materialist/posthumanist framing

Field: Arts and Humanities (Social Sciences)

The aim of this article is to explore the worth of a materialist/posthumanist approach to ethics, specifically affirmative ethics (Braidotti, 2018 Braidotti, R. (2018). Affirmative ethics: Posthuman subjectivity, and intimate scholarship: A conversation with Rosi Braidotti. In K. J. Strom, T. Mills, & A. Ovens (Eds.), Decentering the researcher in intimate scholarship: Critical posthuman methodological perspectives in education (Vol. 31, pp. 179–188). Emerald Publishing Limited.[Crossref] , [Google Scholar], 2019a Braidotti, R. (2019a). Affirmative ethics and generative life. Deleuze and Guattari Studies, 13(4), 463–481. https://doi.org/10.3366/dlgs.2019.0373[Crossref], [Web of Science ®] , [Google Scholar]), within the field of education. I work empirical material that 'does' this ethics in classrooms and draw on Deleuze's (1988 Deleuze, G. (1988). Spinoza: Practical philosophy (R. Hurley, Trans.). City Lights Books. [Google Scholar]) ethically guided materialism as taken up by Braidotti (2019b Braidotti, R. (2019b). Posthuman knowledge Oxford. Polity Press. [Google Scholar]), to gain purchase on it. Defined as a relational matter of human and non-human powers of acting in pursuit of affirmative values, affirmative ethics focuses up relations, forces and affects. It poses considerable challenges to a normalised construction of ethics as located solely within a constituted human subject with moral intentionality as its core. Affirmative ethics presents empirically as an emergent property of relational assemblages of human and more than human elements that bring ethical subjectivity into effect. Pedagogy and curriculum perform a constitutive role in these assemblages, as does pedagogic affect, showing how this ethics can be activated. A materialist affirmative ethics makes for a multi-faceted and generative practice of ethics. Oriented to collectivity and with relationality 'built-in', it has the potential to play a significant role in the reconstitution of individualised subjectivity which neoliberal modes of governance continue to advance in education.
Tobacco Smoke Exposure in Nonsmoking Hospitality Workers before and after a State Smoking Ban

Field: Medicine (Health Sciences)

Abstract Secondhand smoke exposure is estimated to account for 3,000 cancer deaths per year. Although several countries and states in the United States have passed comprehensive smoke-free laws to protect all employees, a significant number of workers are still not protected. The purpose of this study was to determine the effects of passing a comprehensive smoking ban that included bars and restaurants on biomarkers of nicotine and carcinogen exposure. The urines of nonsmoking employees (n = 24) of bars and restaurants that allowed smoking before the smoke-free law were analyzed before and after the law was passed in Minnesota. The results showed significant reductions in both total cotinine and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (free plus glucuronidated) after the ban was instituted. These results provide further support for the importance of protecting employees working in all venues. Cancer Epidemiol Biomarkers Prev; 19(4); 1016–21. ©2010 AACR.
Challenges to Vietnamese firms in the world garment and textile value chain, and the implications for alleviating poverty

Field: Economics, Econometrics and Finance (Social Sciences)

The global garment and textile industries face changing international trade regimes, concerns with labour standards, new competitors and forms of competition. These challenges have a differentiated impact on developing-country producers and workers. One potential 'winner' is Vietnam. This paper uses a global value-chain framework to analyse the Vietnamese experience. It maps Vietnam's changing position in the global industry, and probes ties between Vietnamese firms and global buyers. It explores links within the Vietnamese garment and textiles sectors, and considers the impact of global challenges on Vietnamese firms and workers. This helps distinguish who are the potential 'winners' and 'losers'. © 2004 Taylor and Francis Ltd.
[Ulcerative rectocolitis: autogenous training. On serveral serious cases (author's transl)].

Field: Medicine (Health Sciences)

Three patients, suffering from severe ulcerative rectocolitis which could require surgery, were significantly improved by standard exercises of autogenous training with a combination of drug treatment. Somatic morbid signs (clinical as well as rectoscopical) were disappearing through the establishment of a better adaptation to reality. The importance of the therapeutic frame is underlined.
CASE STUDY ON THE INTENTIONS AND THE POSSIBILITIES OF ACCESS ON THE LABOUR MARKET OF HIGHER EDUCATION GRADUATES IN THE FIELD OF ECONOMICS Abstract : In a period when the labour market in any field is more and more vulnerable, inconstant and permanently changing, the field of economics follows the same trend, with much turbulence and multiple changes of directions and tendencies, both as regards the labour demand and the supply.Graduates in the fields of economics are affected to a large extent by the lack of secure job offers, and many times they choose retraining or migration, thus becoming a workforce qualified in a country and carrying out its activity in a different country. This article presents the results of a research performed in 2015, among graduates with specialisations in economics at the `1 Decembrie 1918` University of Alba Iulia, which will illustrate their perception of employment oportunities in a field that is related to the one they have studied at the university.

Field: Economics, Econometrics and Finance (Social Sciences)

economic field, employability, graduates, labour market
Supplemetary materials for Beneficial Microbes: Probiotics/prebiotics/synbiotics and human neuropsychiatric outcomes: an umbrella review

Field: Medicine (Health Sciences)

The neuropsychiatric effects of probiotics, prebiotics, and synbiotics have been gaining attention since the rise of microbial-gut-brain axis research. Nevertheless, some of the findings are inconsistent, and few studies have analysed the similarities and differences in the neuropsychiatric effects of the three comprehensively. To reveal the respective neuropsychiatric effects of probiotics, prebiotics, and synbiotics and synthesise the similarities and differences among the three effects, 47 meta-analyses with 12 types of neuropsychiatric results were integrated under an umbrella review. Probiotics, prebiotics, and synbiotics intake might all be associated with improvements in some neuropsychiatric outcomes, including neuropsychological test outcomes (probiotic and prebiotic), hepatic encephalopathy outcomes (probiotic, prebiotic, and synbiotic), instant memory in patients with Alzheimer's disease (probiotic), depressive symptoms (probiotic, prebiotic and synbiotic), mood states and psychiatric distress (probiotic), overall mental health (probiotic), neurological function (probiotic), brain-derived neurotrophic factor (BDNF) concentration (probiotic and synbiotic), and Pittsburgh Sleep Quality Index (PSQI) score (probiotic). All three are similar in that the intake of probiotics, prebiotics, and synbiotics might be associated with improvements in hepatic encephalopathy outcomes and depressive symptoms, both probiotic and synbiotic intake might be associated with elevated BDNF concentrations, and both probiotic and prebiotic intake might be associated with improved neuropsychological test results. The difference between the three is that the neuropsychiatric effects of probiotics might be more widespread and be reflected in the fact that probiotic intake might also be associated with improvements in mood states and psychiatric distress, overall mental health, neurological function, Alzheimer's disease patients' instant memory, and PSQI score. Probiotics might be the best and most promising option for improving neuropsychiatric outcomes. In the future, in addition to requiring more high-quality meta-analyses, further preclinical studies are needed to explore specific relevant mechanisms and determine true causal relationships.
An exploration into a weekend plastic bag levy in Singapore

Field: Social Sciences (Social Sciences)

Excessive plastic bag usage is a serious problem plaguing many countries; Singapore is no exception. To address this, the Singapore Environment Council (SEC) has recommended for an island-wide weekend plastic bag levy. This paper explores the SEC recommendation and suggests implementation only on supermarket retailers, and attempts to gauge the level of public support and worthiness of such a policy. Survey results show that 58.5% do not object to such a levy, while ordered probit regression indicates that strong likelihood of support from those who want governmental action taken. CBA indicates a net benefit of about $4.6 million, mainly from environmental cost savings which outweigh the total social tax. We believe a modified version of the recommendation should be implemented on a small scale to test its effectiveness in changing plastic bag usage behaviour for the better.
Numerical Simulations of 3D Seismic Data Final Report CRADA No. TC02095.0

Field: Earth and Planetary Sciences (Physical Sciences)

This was a collaborative effort between Lawrence Livermore National Security, LLC (formerly The Regents of the University of Califomia)/Lawrence-Livermore National Laboratory (LLNL) and Schlumberger Cambridge Research (SCR), to develop synthetic seismic data sets and supporting codes.
Towards Cosmopolitan Robot: Intelligent Navigation in Extended

Field: Computer Science (Physical Sciences)

IN THE PAST, MOBILE ROBOTS HAVE BEEN CONSTRAINED TO OPERATE IN EITHER AN INDOOR OR AN OUTDOOR ENVIRONMENT, NOT BOTH. SPECIAL PURPOSE REPRESENTA- TIONS AND AD HOC SENSOR TECHNIQUES GEARED TOWARDS TASKS OF NARROW FOCUS HAVE DOMINATED THESE EFFORTS. IT IS THE PURPOSE OF THIS DISSERTATION TO LEAD TOWARDS THE DEVELOPMENT OF A MORE COSMOPOLITAN ROBOT; ONE WHOSE DOMAIN OF INTERACTION IS NOT AS RESTRICTED AS THESE PREVIOUS ATTEMPTS. THE AUTONOMOUS ROBOT ARCHITECTURE (AURA) HAS BEEN DEVELOPED TO MEET THESE CHALLENGES. A MEADOW MAP, USED FOR GLOBAL PATH PLANNING AND CON- TAINING EMBEDDED ''A PRIORI'' KNOWLEDGE TO GUIDE SENSOR EXPECTATIONS, SERVES AS THE ROBOT''S LONG TERM MEMORY. A LAYERED SHORT TERM MEMORY BASED ON INSTANTIATED MEADOWS REPRESENTS THE CURRENTLY PERCEIVED WORLD. A HIERARCHI CAL PATH PLANNER PRODUCES A GLOBAL PATH FREE OF COLLISIONS WITH ALL MODELED OBSTACLES. SCHEMA THEORY IS EXTENDED TO INCLUDE THE MOBILE ROBOT DOMAIN AND SERVES AS THE PRINCIPAL THEORETICAL FRAMEWORK. THE SCHEMA-BASED PATH EXECUTION SYSTEM HANDLES UNEXPECTED AND DYNAMIC OBSTACLES NOT PRESENT IN THE ROBOT''S WORLD MODEL. THIS MOTOR SCHEMA-BASED NAVIGATION SYSTEM PRODUCES REACTIVE/ REFLEXIVE BEHAVIOR IN DIRECT RESPONSE TO SENSOR EVENTS. IN ADDITION, NEW TECHNIQUES IN THE TREATMENT OF ROBOT UNCERTAINTY WHICH EXPEDITE SENSORY PROCESSING ARE PRESENTED. THESE INCLUDE THE USE OF A SPATIAL ERROR MAP WIT
COVID-19 Pandemic Experiences and Symptoms of Pandemic-Associated Traumatic Stress Among Mothers in the US

Field: Psychology (Social Sciences)

Importance: The primary outcomes of the COVID-19 pandemic on the mental health of women with children remain largely unknown. Objectives: To identify and describe clusters of mothers of children participating in the Environmental influences on Child Health Outcomes (ECHO) Program that characterize pandemic-associated hardships, coping mechanisms, and behaviors, and to evaluate associations between pandemic-associated hardships, coping strategies, and behavior changes with pandemic-associated traumatic stress symptoms. Design, Setting, and Participants: This multicenter cohort study investigated experiences during the COVID-19 pandemic between April 2020 and August 2021 among maternal caregivers of children participating in the ECHO Program. Data from self-identified mothers of ECHO-enrolled children from 62 US cohorts were included in analyses. Data were analyzed from November 2021 to July 2022. Exposures: The primary exposures were pandemic-associated changes in mothers' health, health care utilization, work and finances, coping strategies, and health-associated behaviors. Exposures were assessed via a self-reported questionnaire designed by ECHO investigators. Main Outcomes and Measures: The primary outcome was the total symptoms score of pandemic-associated traumatic stress (PTS), defined as the number of items endorsed at least sometimes or more frequently, from a 10-item self-report measure. Results: The study surveyed 11 473 mothers (mean [SD] age, 37.8 [7.4] years; 342 American Indian [2.98%], 378 Asian [3.29%], 1701 Black [14.83%], and 7195 White [62.71%]; 2184 with Hispanic/Latina ethnicity [19.04%]) and identified 2 clusters that best characterized their COVID-19 pandemic experiences-one characterized by higher life disruptions (eg, to work and health care), higher social isolation, more coping behaviors to mitigate the outcomes of the pandemic, and more changes to their health behavior routines (high change [1031 mothers]) and the other characterized by lower changes (low change [3061 mothers]). The high change cluster was more socioeconomically advantaged and reported higher PTS (mean [SD] number of symptoms, 3.72 [2.44] vs 2.51 [2.47]). Across both clusters, higher pandemic-associated hardships, coping mechanisms, and behavior changes were associated with higher PTS, and these associations were greater in the low change cluster. Conclusions and Relevance: In this study of more than 11 000 US mothers, associations between socioeconomic factors, stressful life events, and mental health sequelae were complex. Accordingly, programs, policies, and practices targeting mental health during public health crises such as the COVID-19 pandemic should consider the range and configuration of hardships in designing the most effective interventions to mitigate long-term outcomes.
Testicular Temperature in Man

Field: Medicine (Health Sciences)

No AccessJournal of Urology1 Feb 1950Testicular Temperature in Man1 Herbert F. Newman, and Seymour F. Wilhelm Herbert F. NewmanHerbert F. Newman More articles by this author , and Seymour F. WilhelmSeymour F. Wilhelm More articles by this author View All Author Informationhttps://doi.org/10.1016/S0022-5347(17)68773-1AboutPDF ToolsAdd to favoritesDownload CitationsTrack CitationsPermissionsReprints ShareFacebookLinked InTwitterEmail © 1950 by The American Urological Association Education and Research, Inc.FiguresReferencesRelatedDetailsCited ByMUNKELWITZ R and GILBERT B (2018) ARE BOXER SHORTS REALLY BETTER? A CRITICAL ANALYSIS OF THE ROLE OF UNDERWEAR TYPE IN MALE SUBFERTILITYJournal of Urology, VOL. 160, NO. 4, (1329-1333), Online publication date: 1-Oct-1998.Kurz K and Goldstein M (2018) Scrotal Temperature Reflects Intratesticular Temperature and is Lowered by ShavingJournal of Urology, VOL. 135, NO. 2, (290-292), Online publication date: 1-Feb-1986.Morales P and Hardin J (2018) Scrotal and Testicular Temperature Studies in ParaplegicsJournal of Urology, VOL. 79, NO. 6, (972-975), Online publication date: 1-Jun-1958. Volume 63Issue 2February 1950Page: 349-352 Advertisement Copyright & Permissions© 1950 by The American Urological Association Education and Research, Inc.MetricsAuthor Information Herbert F. Newman More articles by this author Seymour F. Wilhelm More articles by this author Expand All Advertisement PDF DownloadLoading ...
RESEARCH ARTICLE An Assessment of Antimicrobial Resistant Disease Threats in Canada

Field: Medicine (Health Sciences)

Background Antimicrobial resistance (AMR) of infectious agents is a growing concern for public health organizations. Given the complexity of this issue and how widespread the problem has be-come, resources are often insufficient to address all concerns, thus prioritization of AMR pathogens is essential for the optimal allocation of risk management attention. Since the epidemiology of AMR pathogens differs between countries, country-specific assessments are important for the determination of national priorities. Objective To develop a systematic and transparent approach to AMR risk prioritization in Canada. Methods Relevant AMR pathogens in Canada were selected through a transparent multi-step con-sensus process (n=32). Each pathogen was assessed using ten criteria: incidence, mortali-ty, case-fatality, communicability, treatability, clinical impact, public/political attention, ten-year projection of incidence, economic impact, and preventability. For each pathogen, each
Genetic Determinants for Prediction of Outcome of Patients with Papillary Thyroid Carcinoma

Field: Medicine (Health Sciences)

Papillary thyroid carcinoma (PTC) usually presents an excellent prognosis, but some patients present with aggressive metastatic disease. BRAF, RAS, and TERT promoter (TERTp) genes are altered in PTC, and their impact on patient outcomes remains controversial. We aimed to determine the role of genetic alterations in PTC patient outcomes (recurrent/persistent disease, structural disease, and disease-specific mortality (DSM)). The series included 241 PTC patients submitted to surgery, between 2002–2015, in a single hospital. DNA was extracted from tissue samples of 287 lesions (primary tumors and metastases). Molecular alterations were detected by Sanger sequencing. Primary tumors presented 143 BRAF, 16 TERTp, and 13 RAS mutations. Isolated TERTpmut showed increased risk of structural disease (HR = 7.0, p < 0.001) and DSM (HR = 10.1, p = 0.001). Combined genotypes, BRAFwt/TERTpmut (HR = 6.8, p = 0.003), BRAFmut/TERTpmut (HR = 3.2, p = 0.056) and BRAFmut/TERTpwt (HR = 2.2, p = 0.023) showed increased risk of recurrent/persistent disease. Patients with tumors BRAFwt/TERTpmut (HR = 24.2, p < 0.001) and BRAFmut/TERTpmut (HR = 11.5, p = 0.002) showed increased risk of structural disease. DSM was significantly increased in patients with TERTpmut regardless of BRAF status (BRAFmut/TERTpmut, log-rank p < 0.001; BRAFwt/TERTpmut, log-rank p < 0.001). Our results indicate that molecular markers may have a role in predicting PTC patients’ outcome. BRAFmut/TERTpwt tumors were prone to associate with local aggressiveness (recurrent/persistent disease), whereas TERTpmut tumors were predisposed to recurrent structural disease and DSM.
Duplication

Field: Biochemistry, Genetics and Molecular Biology (Life Sciences)

Duplication occurs at all levels of phenotypic organization. It was among the first developmental phenomena to attract the attention of biologists interested in phenotypic transitions during evolution. Duplication and repetition of similar segments, or metamerism, appeared in the writings of Aristotle, Cuvier, Owen, and Darwin, and many early twentieth-century authors discussed it (reviewed in Lauder, 1981). More recently it has become a major theme in discussions of genetic diversification (e.g., Ohno, 1970; Weiss, 1990). Nijhout (1991a) considers iteration or redundancy of parts followed by divergence of the replicates “the major principle of morphological evolution.” But it is not easy to rank modes of origin in order of their importance, because it is so easy to reclassify examples from different points of view. Just as heterochrony can be emphasized by focusing on the timing aspect of any regulatory change (as discussed in chapter 13), duplication can be emphasized by focusing on the iterative aspect of repeated expression at different times, places, or contexts. Phenotypic recombinations classified in these chapters as heterotopy, heterochrony, cross-sex transfers, or correlated shifts could be reclassified as duplications, since many are reexpressions of the same trait in a new place or context without loss of the original trait. Similarly, pleiotropy can be described as the duplicated expression of genes (Hamburger, 1980). This chapter focuses mainly on adjacent duplications that result in serial repetitions—serial homologues, or “iteration” (Nijhout, 1991a). Heterotopy, or nonadjacent duplication within the same individual and life stage, is discussed in chapter 14, even though the separation is somewhat arbitrary. The differences in position and surroundings that result in differences in phenotypic pattern are, in their effects, regulatory differences, and it is just such local differences that cause developmental processes to diverge. It is a difference in regulation, then, that causes duplicates to diverge phenotypically and ultimately renders them subject to diverging selection and divergent evolution. One could reason from this that divergence between duplicates is virtually inevitable given enough time, because the local developmental environments on all sides of duplicate parts would rarely be absolutely identical over long periods.