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Attribution theory

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https://www.readbyqxmd.com/read/29331134/coarse-grained-model-of-nanoscale-segregation-water-diffusion-and-proton-transport-in-nafion-membranes
#1
Aleksey Vishnyakov, Runfang Mao, Ming-Tsung Lee, Alexander V Neimark
We present a coarse-grained model of the acid form of Nafion membrane that explicitly includes proton transport. This model is based on a soft-core bead representation of the polymer implemented into the dissipative particle dynamics (DPD) simulation framework. The proton is introduced as a separate charged bead that forms dissociable Morse bonds with water beads. Morse bond formation and breakup artificially mimics the Grotthuss hopping mechanism of proton transport. The proposed DPD model is parameterized to account for the specifics of the conformations and flexibility of the Nafion backbone and sidechains; it treats electrostatic interactions in the smeared charge approximation...
January 14, 2018: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29330511/testing-density-functional-approximations-on-a-lattice-and-the-applicability-of-the-related-hohenberg-kohn-like-theorem
#2
Vivian V França, Jeremy P Coe, Irene D'Amico
We present a metric-space approach to quantify the performance of approximations in lattice density-functional theory for interacting many-body systems and to explore the regimes where the Hohenberg-Kohn-type theorem on fermionic lattices is applicable. This theorem demonstrates the existence of one-to-one mappings between particle densities, wave functions and external potentials. We then focus on these quantities, and quantify how far apart in metric space the approximated and exact ones are. We apply our method to the one-dimensional Hubbard model for different types of external potentials, and assess the regimes where it is applicable to one of the most used approximations in density-functional theory, the local density approximation (LDA)...
January 12, 2018: Scientific Reports
https://www.readbyqxmd.com/read/29326823/lichen-planus-following-tetanus-diphtheria-acellular-pertussis-vaccination-a-case-report-and-review-of-the-literature
#3
Heather C Rosengard, Chikoti M Wheat, Matthew P Tilson, Jonathan D Cuda
Lichen planus is an inflammatory dermatosis with a prevalence of approximately 1%. Recent meta-analyses show that patients with hepatitis C virus have a 2.5- to 4.5-fold increased risk of developing lichen planus. Lichen planus has also followed vaccinations and has specifically been attributed to the hepatitis B vaccine, the influenza vaccine, and the tetanus-diphtheria-acellular pertussis vaccine. We describe a case of lichen planus in a hepatitis C virus-infected African American male occurring in temporal association with the administration of the tetanus-diphtheria-acellular pertussis vaccine...
2018: SAGE Open Medical Case Reports
https://www.readbyqxmd.com/read/29321676/synthesis-of-wurtzite-cu2znsns4-nanosheets-with-exposed-high-energy-002-facets-for-fabrication-of-efficient-pt-free-solar-cell-counter-electrodes
#4
Xiaoyan Zhang, You Xu, Junjie Zhang, Shuai Dong, Liming Shen, Arunava Gupta, Ningzhong Bao
Two-dimensional (2D) semiconducting nanomaterials have generated much interest both because of fundamental scientific interest and technological applications arising from the unique properties in two dimensions. However, the colloidal synthesis of 2D quaternary chalcogenide nanomaterials remains a great challenge owing to the lack of intrinsic driving force for its anisotropic growth. 2D wurtzite Cu2ZnSnS4 nanosheets (CZTS-NS) with high-energy (002) facets have been obtained for the first time via a simple one-pot thermal decomposition method...
January 10, 2018: Scientific Reports
https://www.readbyqxmd.com/read/29320369/evidence-of-%C3%AE-antimonene-at-the-sb-bi2se3-interface
#5
R Flammini, S Colonna, C Hogan, S K Mahatha, M Papagno, A Barla, P M Sheverdyaeva, P Moras, Z S Aliev, M B Babanly, E V Chulkov, C Carbone, F Ronci
We report a study of the interface between antimony and the prototypical topological insulator Bi2Se3. Scanning tunnelling microscopy measurements show the presence of ordered domains displaying a perfect lattice match with bismuth selenide. Density functional theory calculations of the most stable atomic configurations demonstrate that the ordered domains can be attributed to stacks of β-antimonene.
January 10, 2018: Nanotechnology
https://www.readbyqxmd.com/read/29319844/gender-differences-in-intimate-conflict-initiation-and-escalation-tendencies
#6
Zeev Winstok, Ronit Smadar-Dror, Michael Weinberg
According to gender motivation theory, men are driven by a desire to enhance their status; whereas, women are motivated by a desire to reduce risk, and the behavioral expressions of those motivations are context-dependent. In order to test this theory in the context of intimate relationships, this study compared men's and women's escalatory tendencies in the initial development of intimate conflict. These tendencies were conceptualized in terms of four attributes: two attributes that represent response intention (decision and style) and two others that represent motivations for that intention (putting one's partner in his or her place and avoiding conflict)...
January 10, 2018: Aggressive Behavior
https://www.readbyqxmd.com/read/29316892/a-conceptual-model-of-treatment-burden-and-patient-capacity-in-stroke
#7
Katie I Gallacher, Carl R May, Peter Langhorne, Frances S Mair
BACKGROUND: Treatment burden is the workload of healthcare experienced by those with long-term conditions and the impact that this has on well-being. Treatment burden can negatively impact on quality of life and adherence to treatments. Individuals are likely to differ in their ability to manage health problems and follow treatments, defined as patient capacity. This has been under investigated in stroke. The aim of this paper is to create a conceptual model of treatment burden and patient capacity for people who have had a stroke through exploration of their experiences of healthcare...
January 9, 2018: BMC Family Practice
https://www.readbyqxmd.com/read/29315843/ultrahigh-rate-and-long-life-sodium-ion-batteries-enabled-by-engineered-surface-and-near-surface-reactions
#8
Changtai Zhao, Chang Yu, Bo Qiu, Si Zhou, Mengdi Zhang, Huawei Huang, Biqiong Wang, Jijun Zhao, Xueliang Sun, Jieshan Qiu
To achieve the high-power sodium-ion batteries, the solid-state ion diffusion in the electrode materials is a highly concerned issue and needs to be solved. In this study, a simple and effective strategy is reported to weaken and degrade this process by engineering the intensified surface and near-surface reactions, which is realized by making use of a sandwich-type nanoarchitecture composed of graphene as electron channels and few-layered MoS2 with expanded interlayer spacing. The unique 2D sheet-shaped hierarchical structure is capable of shortening the ion diffusion length, while the few-layered MoS2 with expanded interlayer spacing has more accessible surface area and the decreased ion diffusion resistance, evidenced by the smaller energy barriers revealed by the density functional theory calculations...
January 8, 2018: Advanced Materials
https://www.readbyqxmd.com/read/29315508/changing-prescribing-behavior-in-the-united-states-moving-upstream-in-opioid-prescription-education
#9
H Jean, C Wiese, Raven R Piercey, Claire D Clark
In the U.S., deaths from prescription opioids have quadrupled since 1999, prompting authorities to declare an "opioid abuse" crisis. Rising overdose deaths were attributed to trends in the over-prescription of opioids, specifically the strength and duration of the initial prescription. We describe educational interventions designed to control health care professionals' (HCP) opioid prescribing in the wake of this crisis. A review of relevant programs for practicing providers, medical residents, and medical students reveals a focus on educational interventions that we describe, borrowing from sociologist John McKinlay's metaphor for public health interventions, as "downstream...
January 9, 2018: Clinical Pharmacology and Therapeutics
https://www.readbyqxmd.com/read/29314021/greater-reinforcement-rate-during-training-increases-spontaneous-recovery
#10
Eric A Thrailkill, Ryan T Kimball, Michael E Kelley, Andrew R Craig, Christopher A Podlesnik
Spontaneous recovery occurs when a previously reinforced and recently extinguished response reemerges over the course of time, often at the beginning of a new session of extinction. Spontaneous recovery could underlie instances of treatment relapse that threaten otherwise effective behavioral interventions for problem behavior. In two experiments, we arranged multiple schedules with pigeons and a human child to assess the effects of different training reinforcer rates on spontaneous recovery. In both experiments, responding was both more resistant to extinction and more likely to relapse following training with greater reinforcement rates upon returning to extinction after time off from extinction testing...
January 4, 2018: Journal of the Experimental Analysis of Behavior
https://www.readbyqxmd.com/read/29308487/a-charge-polarization-model-for-the-metal-specific-activity-of-superoxide-dismutases
#11
Anna Barwinska-Sendra, Arnaud Baslé, Kevin J Waldron, Sun Un
The pathogenicity of Staphylococcus aureus is enhanced by having two superoxide dismutases (SODs): a Mn-specific SOD and another that can use either Mn or Fe. Using 94 GHz electron-nuclear double resonance (ENDOR) and electron double resonance detected (ELDOR)-NMR we show that, despite their different metal-specificities, their structural and electronic similarities extend down to their active-site 1H- and 14N-Mn(ii) hyperfine interactions. However these interactions, and hence the positions of these nuclei, are different in the inactive Mn-reconstituted Escherichia coli Fe-specific SOD...
January 8, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29306273/the-furan-microsolvation-blind-challenge-for-quantum-chemical-methods-first-steps
#12
Hannes C Gottschalk, Anja Poblotzki, Martin A Suhm, Muneerah M Al-Mogren, Jens Antony, Alexander A Auer, Leonardo Baptista, David M Benoit, Giovanni Bistoni, Fabian Bohle, Rahma Dahmani, Dzmitry Firaha, Stefan Grimme, Andreas Hansen, Michael E Harding, Majdi Hochlaf, Christof Holzer, Georg Jansen, Wim Klopper, Wassja A Kopp, Leif C Kröger, Kai Leonhard, Halima Mouhib, Frank Neese, Max N Pereira, Inga S Ulusoy, Axel Wuttke, Ricardo A Mata
Herein we present the results of a blind challenge to quantum chemical methods in the calculation of dimerization preferences in the low temperature gas phase. The target of study was the first step of the microsolvation of furan, 2-methylfuran and 2,5-dimethylfuran with methanol. The dimers were investigated through IR spectroscopy of a supersonic jet expansion. From the measured bands, it was possible to identify a persistent hydrogen bonding OH-O motif in the predominant species. From the presence of another band, which can be attributed to an OH-π interaction, we were able to assert that the energy gap between the two types of dimers should be less than or close to 1 kJ/mol across the series...
January 7, 2018: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29304810/socioeconomic-status-can-affect-pregnancy-outcomes-and-complications-even-with-a-universal-healthcare-system
#13
Min Kyoung Kim, Seung Mi Lee, Sung-Hee Bae, Hyun Joo Kim, Nam Gu Lim, Seok-Jun Yoon, Jin Yong Lee, Min-Woo Jo
BACKGROUND: Low socioeconomic status can increase the risk of adverse pregnancy outcomes, but it remains unclear whether this negative association is attributed to inadequate prenatal care. Korea has been adopting a universal healthcare system. All Korean citizens must be enrolled National Health Insurance (NHI) or be recipient of Medical Aid (MA). In addition, Korean government launched a financial support system for antenatal care for all pregnant women in 2008. Therefore, in theory, there is no financial barrier to receive prenatal cares regardless of someone's social class...
January 5, 2018: International Journal for Equity in Health
https://www.readbyqxmd.com/read/29303253/influence-of-a-heterocyclic-nitrogen-donor-group-on-the-coordination-of-trivalent-actinides-and-lanthanides-by-aminopolycarboxylate-complexants
#14
Travis S Grimes, Colt R Heathman, Santa Jansone-Popova, Alexander S Ivanov, Santanu Roy, Vyacheslav S Bryantsev, Peter R Zalupski
The novel metal chelator N-2-(pyridylmethyl)diethylenetriamine-N,N',N″,N″-tetraacetic acid (DTTA-PyM) was designed to replace a single oxygen-donor acetate group of the well-known aminopolycarboxylate complexant diethylenetriamine-N,N,N',N″,N″-pentaacetic acid (DTPA) with a nitrogen-donor 2-pyridylmethyl. Potentiometric, spectroscopic, computational, and radioisotope distribution methods show distinct differences for the 4f and 5f coordination environments and enhanced actinide binding due to the nitrogen-bearing heterocyclic moiety...
January 5, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/29300406/insights-into-disilylation-and-distannation-sequence-influence-and-ligand-steric-effects-on-pd-catalyzed-difunctionalization-of-carbenes
#15
Xiaoyu Yue, Chunhui Shan, Xiaotian Qi, Xiaoling Luo, Lei Zhu, Tao Zhang, Yuanyuan Li, Yingzi Li, Ruopeng Bai, Yu Lan
Density functional theory (DFT) calculation has been used to reveal the mechanism of Pd-catalyzed disilylation of carbene, which is a pathway to construct disilylmethane derivatives. The DFT calculations indicate that the reaction starts with carbenation of a Pd(0) catalyst. Oxidative addition of disilane can then generate a carbene-coordinated disilylpalladium intermediate. Carbene insertion into the Pd-Si bond followed by reductive elimination gives the disilylmethane product and regenerates the Pd(0) catalyst with the formation of two C-Si bonds...
January 4, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/29297693/probing-excitons-trions-and-dark-excitons-in-monolayer-ws2-using-resonance-raman-spectroscopy
#16
Liam McDonnell, Chung-Che Huang, Qingsong Cui, Daniel W Hewak, David C Smith
We present temperature dependent resonance Raman measurements on monolayer WS2 for the temperature range 4K to 295K using excitation photon energies from 1.9eV to 2.15eV in ~7meV steps. These are analyzed to determine the resonance profiles of five previously assigned phonon based Raman peaks (A1', E', 2ZA, LA, 2LA) and a previously unassigned peak at 485cm-1 whose possible attributions are discussed. The resonance profiles obtained are fitted to a perturbation theory derived model and it is shown that both excitons and trions are required to explain the profiles...
January 3, 2018: Nano Letters
https://www.readbyqxmd.com/read/29297523/znwo4-nanocrystals-synthesis-morphology-photoluminescence-and-photocatalytic-properties
#17
P F S Pereira, A F Gouveia, M Assis, R C de Oliveira, I M Pinatti, M Penha, R F Gonçalves, L Gracia, J Andrés, E Longo
The present joint experimental and theoretical work provides in-depth understanding on the morphology and structural, electronic, and optical properties of ZnWO4 nanocrystals. Monoclinic ZnWO4 nanocrystals were prepared at three different temperatures (140, 150, and 160 °C) by a microwave hydrothermal method. Then, the samples were investigated by X-ray diffraction with Rietveld refinement analysis, field-emission scanning electron microscopy, transmission electronic microscopy, micro-Raman and Fourier transform infrared spectroscopy, ultraviolet-visible spectroscopy, and photoluminescence measurements...
January 3, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29294839/blame-attributions-in-multiple-perpetrator-rape-cases-the-impact-of-sympathy-consent-force-and-beliefs
#18
Kerstin Adolfsson, Leif A Strömwall, Sara Landström
Victims of multiple perpetrator rape (MPR) have been found to be an especially vulnerable group. This study examined effects of MPR and perpetrators' use of force on attributions of victim and perpetrator blame. In two large experiments (total N = 2,928), Swedish community members read scenarios depicting an MPR and subsequently made several ratings of blame, rape myth acceptance (RMA), just world beliefs, sympathy for the victim, perception of consent, and trust in the legal system. Data were analyzed with a multianalytical approach using both analyses of variance as well as exploratory analyses...
July 1, 2017: Journal of Interpersonal Violence
https://www.readbyqxmd.com/read/29294690/mediators-and-moderators-of-the-association-between-stalking-victimization-and-psychological-distress
#19
Connor R Fais, Catherine J Lutz-Zois, Jackson A Goodnight
The current study aims to understand mediators and moderators of the relationship between stalking victimization and depression. Based on the reformulated learned helplessness theory, which emphasizes the role of internal, global, and stable attributions for negative events in the development of depression, we predicted that the association between stalking victimization and depression would be mediated by attributions for the stalking and characterological self-blame. We predicted that the association between stalking victimization and helplessness attributions or characterological self-blame, in turn, would be moderated by gender, sex-role identity, and length of stalking...
March 1, 2017: Journal of Interpersonal Violence
https://www.readbyqxmd.com/read/29294681/investigating-the-increase-in-domestic-violence-post-disaster-an-australian-case-study
#20
Debra Parkinson
Interviews with 30 women in two shires in Victoria, Australia, confirmed that domestic violence increased following the catastrophic Black Saturday bushfires on February 7, 2009. As such research is rare, it addresses a gap in the disaster and interpersonal violence literature. The research that exists internationally indicates that increased violence against women is characteristic of a postdisaster recovery in developing countries. The relative lack of published research from primary data in developed countries instead reflects our resistance to investigating or recognizing increased male violence against women after disasters in developed countries...
March 1, 2017: Journal of Interpersonal Violence
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