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https://www.readbyqxmd.com/read/29167559/au19m-m-cr-mn-and-fe-as-magnetic-copies-of-the-golden-pyramid
#1
Nguyen Minh Tam, Ngo Tuan Cuong, Hung Tan Pham, Nguyen Thanh Tung
An investigation on structure, stability, and magnetic properties of singly doped Au19M (M=Cr, Mn, and Fe) clusters is carried out by means of density functional theory calculations. The studied clusters prefer forming magnetic versions of the unique tetrahedral Au20. Stable sextet Au19Cr is identified as the least reactive species and can be qualified as a magnetic superatom. Analysis on cluster electronic structures shows that the competition between localized and delocalized electronic states governs the stability and magnetic properties of Au19M clusters...
November 22, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29166099/long-range-dipolar-order-and-dispersion-forces-in-polar-liquids
#2
Quinn Alexander Besford, Andrew Joseph Christofferson, Maoyuan Liu, Irene Yarovsky
Complex solvation phenomena, such as specific ion effects, occur in polar liquids. Interpretation of these effects in terms of structure and dispersion forces will lead to a greater understanding of solvation. Herein, using molecular dynamics, we probe the structure of polar liquids through specific dipolar pair correlation functions that contribute to the potential of mean force that is "felt" between thermally rotating dipole moments. It is shown that unique dipolar order exists at separations at least up to 20 Å for all liquids studied...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166090/analytical-expression-for-the-tunnel-current-through-the-redox-mediated-tunneling-contact-in-the-case-of-the-adiabatic-electron-transfer-at-one-of-the-working-electrodes-and-any-possible-type-of-the-electron-transfer-at-the-other-electrode
#3
Igor G Medvedev
We study the tunnel current through a one-level redox molecule immersed into the electrolyte solution for the case when the coupling of the molecule to one of the working electrodes is strong while it is arbitrary to the other electrode. Using the Feynman-Vernon influence functional theory and the perturbation expansion of the effective action of the classical oscillator coupled both to the valence level of the redox molecule and to the thermal bath representing the classical fluctuations of the polarization of the solvent, we obtain, following the canonical way, the Langevin equation for the oscillator...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166087/dft-mrci-hamiltonian-for-odd-and-even-numbers-of-electrons
#4
Adrian Heil, Christel M Marian
DFT/MRCI is a well-established method of Grimme and Waletzke [J. Chem. Phys. 111, 5645 (1999)] combining density functional theory and multireference configuration interaction. It was later redesigned by Lyskov, Kleinschmidt, and Marian [J. Chem. Phys. 144, 034104 (2016)] to provide a better treatment of bi-chromophores while treating all other systems as well as Grimme's version did by computing individual energy shifts for each state function of a configuration. But all previous operators lack the ability to compute states with an odd number of electrons (doublet and quartet states)...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166060/origin-of-oer-catalytic-activity-difference-of-oxygen-deficient-perovskites-a2mn2o5-a-ca-sr-a-theoretical-study
#5
Xiaolong Yao, Jieyu Liu, Weihua Wang, Feng Lu, Weichao Wang
Mn-based oxygen-deficient perovskite catalysts A2Mn2O5 (A = Ca, Sr) have been experimentally proved high oxygen evolution reaction (OER) activities for replacing Pt in oxygen electrocatalysis. Nevertheless, the correlation between the fundamental electronic structure at room temperature and the corresponding electrocatalysis is not fully accessible. In this paper, we combine the ground state density functional theory (DFT) method and dynamic mean-field theory (DFT+DMFT) at room temperature to investigate the origin of the OER difference for electrocatalysts A2Mn2O5 (A = Ca, Sr)...
June 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29165105/a-behavioral-strategy-to-minimize-air-pollution-exposure-in-pregnant-women-a-randomized-controlled-trial
#6
Marzieh Araban, Sedigheh Sadat Tavafian, Saeed Motesaddi Zarandi, Ali Reza Hidarnia, Andrea Burri, Ali Montazeri
BACKGROUND: Pregnant women and their fetus belong to a sensitive group in response to air pollution hazards. The aim of this study was to evaluate the effectiveness of a theory-based educational program to change pollution exposure behavior in pregnant women. METHODS: In this randomized controlled trial, pregnant women attending a prenatal clinic in Tehran, Iran were selected and randomized into the experimental and control groups. The inclusion criteria were age between 18 and 35 years, having a history of pregnancies without adverse outcomes and not suffering from chronic diseases...
April 4, 2017: Environmental Health and Preventive Medicine
https://www.readbyqxmd.com/read/29164639/analytic-energy-gradients-for-orbital-optimized-mp3-and-mp2-5-with-the-density-fitting-approximation-an-efficient-implementation
#7
Uğur Bozkaya
Efficient implementations of analytic gradients for the orbital-optimized MP3 and MP2.5 and their standard versions with the density-fitting approximation, which are denoted as DF-MP3, DF-MP2.5, DF-OMP3, and DF-OMP2.5, are presented. The DF-MP3, DF-MP2.5, DF-OMP3, and DF-OMP2.5 methods are applied to a set of alkanes and noncovalent interaction complexes to compare the computational cost with the conventional MP3, MP2.5, OMP3, and OMP2.5. Our results demonstrate that density-fitted perturbation theory (DF-MP) methods considered substantially reduce the computational cost compared to conventional MP methods...
November 21, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/29164552/-the-application-of-grief-theories-to-bereaved-family-members
#8
Lee-Jen Suen Wu, Chuan-Chiang Chou, Yen-Chun Lin
Loss is an inevitable experience for humans for which grief is a natural response. Nurses must have an adequate understanding of grief and bereavement in order to be more sensitive to these painful emotions and to provide appropriate care to families who have lost someone they love deeply. This article introduces four important grief theories: Freud's grief theory, Bowlby's attachment theory, Stroebe and Schuts' dual process model, and Neiyemer's meaning reconstruction model. Freud's grief theory holds that the process of grief adaptation involves a bereaved family adopting alternative ways to connect with the death of a loved one and to restore their self-ego...
December 2017: Hu Li za Zhi the Journal of Nursing
https://www.readbyqxmd.com/read/29163322/second-language-interference-during-first-language-processing-by-arabic-english-bilinguals
#9
Tahani Alsaigh, Shelia M Kennison
The research investigated whether a bilinguals' second language (L2) is activated during a task involving only the first language (L1). We tested the hypothesis that the amount of L2 interference can vary across settings, with less interference occurring in testing locations where L2 is rarely used. In Experiment 1, we compared language processing for 50 Arabic-English bilinguals tested in Saudi Arabia and 49 Arabic-English tested in the United States. In the task, participants viewed a picture and judged whether a phoneme presented over headphones was part of the L1 picture name...
2017: Frontiers in Psychology
https://www.readbyqxmd.com/read/29163318/anger-as-a-basic-emotion-and-its-role-in-personality-building-and-pathological-growth-the-neuroscientific-developmental-and-clinical-perspectives
#10
Riccardo Williams
Anger is probably one of the mostly debated basic emotions, owing to difficulties in detecting its appearance during development, its functional and affective meaning (is it a positive or a negative emotion?), especially in human beings. Behaviors accompanied by anger and rage serve many different purposes and the nuances of aggressive behaviors are often defined by the symbolic and cultural framework and social contexts. Nonetheless, recent advances in neuroscientific and developmental research, as well as clinical psychodynamic investigation, afford a new view on the role of anger in informing and guiding many aspects of human conducts...
2017: Frontiers in Psychology
https://www.readbyqxmd.com/read/29163282/from-querulous-to-suicidal-self-immolation-in-public-places-as-a-symbolic-response-to-the-feeling-of-injustice
#11
Benjamin T Lévy, Cécile Prudent, Florian Liétard, Renaud Evrard
Aim: This paper sheds light on the context that leads some querulous patients to self-immolate in front of, or into, public buildings (e.g., tribunals, city halls, and employment agencies). Method: The author defines paranoid querulousness. A psychoanalytic perspective, but also a judicial and a psychiatric point of view, over querulous claimants is presented. The links between political or social claims and self-immolation are studied. The expression of suicidal thoughts voiced by four querulous subjects is analyzed...
2017: Frontiers in Psychology
https://www.readbyqxmd.com/read/29163280/production-is-only-half-the-story-first-words-in-two-east-african-languages
#12
Katherine J Alcock
Theories of early learning of nouns in children's vocabularies divide into those that emphasize input (language and non-linguistic aspects) and those that emphasize child conceptualisation. Most data though come from production alone, assuming that learning a word equals speaking it. Methodological issues can mean production and comprehension data within or across input languages are not comparable. Early vocabulary production and comprehension were examined in children hearing two Eastern Bantu languages whose grammatical features may encourage early verb knowledge...
2017: Frontiers in Psychology
https://www.readbyqxmd.com/read/29161930/no-radiological-and-clinical-advantages-with-patient-specific-positioning-guides-in-total-knee-replacement
#13
Justin A M J Van Leeuwen, Finnur Snorrason, Stephan M Röhrl
Background and purpose - Although the use of patient-specific positioning guides (PSPGs) in total knee replacement (TKR) in theory is promising, the technique has not yet proven its superior- ity compared with the conventional method. We compared radio- logical alignment and clinical outcome between TKR performed with the use of PSPGs and the conventional operation method. Patients and methods - 3 hospitals participated in a prospec- tive trial. 109 patients were randomized to either the conventional method or to the use of PSPGs...
November 22, 2017: Acta Orthopaedica
https://www.readbyqxmd.com/read/29161758/young-athletes-health-knowledge-system-qualitative-analysis-of-health-learning-processes-in-adolescent-sportspersons
#14
Laura I Rodríguez-Serrano, Toomas Timpka, Joakim Ekberg, Örjan Dahlström, Jenny Jacobsson
Recognized side effects on health associated with sports participation in youth include overtraining, doping, and exposure to harassment and violence. Many of these effects originate in contexts where young athletes are beginning to make decisions about their sports practices on their own. This study set out to explore knowledge and reasoning about health among adolescent athletes and to describe how health knowledge management structures are associated with different social systems. Qualitative data were collected from focus groups involving 65 young Swedish athletes aged 16 to 17 years...
November 21, 2017: Scandinavian Journal of Medicine & Science in Sports
https://www.readbyqxmd.com/read/29161171/at-the-expense-of-a-life-race-class-and-the-meaning-of-buprenorphine-in-pharmaceuticalized-care
#15
Alexandrea E Hatcher, Sonia Mendoza, Helena Hansen
BACKGROUND/OBJECTIVE: Office-based buprenorphine maintenance has been legalized and promoted as a treatment approach that not only expands access to care, but also reduces the stigma of addiction treatment by placing it in a mainstream clinical setting. At the same time, there are differences in buprenorphine treatment utilization by race, ethnicity, and socioeconomic status. METHODS: This article draws on qualitative data from interviews with 77 diverse patients receiving buprenorphine in a primary care clinic and two outpatient substance dependence clinics to examine differences in patients' experiences of stigma in relation their need for psychosocial supports and services...
November 21, 2017: Substance Use & Misuse
https://www.readbyqxmd.com/read/29160499/theory-of-communicative-action-a-basis-for-the-development-of-critical-thinking
#16
Diana Paula de Souza Rego Pinto Carvalho, Allyne Fortes Vitor, Ana Luísa Petersen Cogo, Viviane Euzébia Pereira Santos, Marcos Antonio Ferreira
Reflections on some assumptions of the theory of Communicative Action and the development of Critical Thinking in the context of training students in undergraduate nursing courses. The perspective is based on concepts of Jürgen Habermas, as a possibility for the development of critical thinking among the students of these courses. Communication is therefore understood as inherent in the training of nurses in a continuous, dynamic, dialogical process, with interventions that are related to the context of the students and that have meaning for them, in order to contribute to the promotion of Critical Thinking...
November 2017: Revista Brasileira de Enfermagem
https://www.readbyqxmd.com/read/29160171/recent-pregnancy-is-not-associated-with-high-risk-pathological-features-of-well-differentiated-thyroid-cancer
#17
Angela J Chen, Masha J Livhits, Lin Du, James X Wu, Eric James Kuo, Michael W Yeh, Angela M Leung
BACKGROUND: Thyroid cancer is commonly diagnosed in the first postpartum year, supporting the theory that high levels of estrogen may stimulate progression of hormone-mediated thyroid cancer. The aim of this study was to assess the effect of recent pregnancy on histopathologic disease characteristics of well-differentiated thyroid cancer (WDTC). METHODS: Cases of WDTC (1999-2012) were identified from the California Cancer Registry and linked to data from the Office of Statewide Health Planning and Development...
November 21, 2017: Thyroid: Official Journal of the American Thyroid Association
https://www.readbyqxmd.com/read/29158981/fitness-implications-of-sex-specific-catch-up-growth-in-nephila-senegalensis-a-spider-with-extreme-reversed-ssd
#18
Rainer Neumann, Nicole Ruppel, Jutta M Schneider
Background: Animal growth is often constrained by unfavourable conditions and divergences from optimal body size can be detrimental to an individual's fitness, particularly in species with determinate growth and a narrow time-frame for life-time reproduction. Growth restriction in early juvenile stages can later be compensated by means of plastic developmental responses, such as adaptive catch-up growth (the compensation of growth deficits through delayed development). Although sex differences regarding the mode and degree of growth compensation have been coherently predicted from sex-specific fitness payoffs, inconsistent results imply a need for further research...
2017: PeerJ
https://www.readbyqxmd.com/read/29158954/the-relationship-between-segmental-rolling-ability-and-lumbar-multifidus-activation-time
#19
Nicole Clark, Michael L Voight, Ashley M Campbell, Sherry Pierce, Pat Sells, Ryan Cook, Clint Henley, Lindsey Schiller
Background: Segmental rolling has been utilized as an assessment and intervention tool to identify and affect dysfunction of the upper quarter, core, and lower quarter. One theory to explain dysfunctional segmental rolling is a lack of segmental spinal control / stabilization. Faulty muscle firing sequencing has been related to poor spinal stability, however to date, no assessment tool exists to evaluate a patient's motor coordination of local and global musculature. Purpose: The purpose of this study was to assess the temporal sequence of lumbar multifidus activation associated with anterior deltoid activation, and to determine if faulty sequencing was associated with the inability to segmentally roll in subjects without mobility restrictions...
November 2017: International Journal of Sports Physical Therapy
https://www.readbyqxmd.com/read/29158860/using-equitable-impact-sensitive-tool-equist-and-knowledge-translation-to-promote-evidence-to-policy-link-in-maternal-and-child-health-report-of-first-equist-training-workshop-in-nigeria
#20
Chigozie Jesse Uneke, Issiaka Sombie, Henry Chukwuemeka Uro-Chukwu, Ermel Johnson, Friday Okonofua
The Equitable Impact Sensitive Tool (EQUIST) designed by UNICEF and knowledge translation (KT) are important strategies that can help policymakers to improve equity and evidence-informed policy making in maternal, newborn and child health (MNCH). The purpose of this study was to improve the knowledge and capacity of an MNCH implementation research team (IRT) and policy makers to use EQUIST and KT. A modified "before and after" intervention study design was used in which outcomes were measured on the target participants both before the intervention (workshop) is implemented and after...
2017: Pan African Medical Journal
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