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performance theory

Yi Jiang, Xingqiao Wu, Yucong Yan, Sai Luo, Xiao Li, Jingbo Huang, Hui Zhang, Deren Yang
Developing an efficient electrocatalyst for the hydrogen evolution reaction (HER) working in both acidic and alkaline solutions is highly desirable, but still remains challenging. Here, Ptx Ni ultrathin nanowires (NWs) with tunable compositions (x = 1.42, 3.21, 5.67) are in situ grown on MXenes (Ti3 C2 nanosheets), serving as electrocatalysts toward HER. Such Ptx Ni@Ti3 C2 electrocatalysts exhibit excellent HER performance in both acidic and alkaline solutions, with the Pt3.21 Ni@Ti3 C2 being the best one. Specifically, Pt3...
February 20, 2019: Small
Fernanda S Tonin, Helena H Borba, Antonio M Mendes, Astrid Wiens, Fernando Fernandez-Llimos, Roberto Pontarolo
BACKGROUND: The conduction and report of network meta-analysis (NMA), including the presentation of the network-plot, should be transparent. We aimed to propose metrics adapted from graph theory and social network-analysis literature to numerically describe NMA geometry. METHODS: A previous systematic review of NMAs of pharmacological interventions was performed. Data on the graph's presentation were collected. Network-plots were reproduced using Gephi 0.9.1. Eleven geometric metrics were tested...
2019: PloS One
Md Junaid, Nazrul Islam, Md Kamal Hossain, M Obayed Ullah, Mohammad A Halim
Among neurodegenerative disorders, Alzheimer's disease (AD) is one of the most common disorders showing slow progressive cognitive decline. Targeting acetylcholinesterase (AChE) is one of the major strategies for AD therapeutics, as cholinergic pathways in the cerebral cortex and basal forebrain are compromised. Herein, we report the design of some copper and other metal based donepezil derivatives, employing density functional theory (DFT). All designed compounds are optimized at the B3LYP/SDD level of theory...
2019: PloS One
Xiaoxu Zhao, Weiwei Sun, Dechao Geng, Wei Fu, Jiadong Dan, Yu Xie, Paul R C Kent, Wu Zhou, Stephen J Pennycook, Kian Ping Loh
Molybdenum carbide (Mo2 C), a class of unterminated MXene, is endowed with rich polymorph chemistry, but the growth conditions of the various polymorphs are not understood. Other than the most commonly observed T-phase Mo2 C, little is known about other phases. Here, Mo2 C crystals are successfully grown consisting of mixed polymorphs and polytypes via a diffusion-mediated mechanism, using liquid copper as the diffusion barrier between the elemental precursors of Mo and C. By controlling the thickness of the copper diffusion barrier layer, the crystal growth can be controlled between a highly uniform AA-stacked T-phase Mo2 C and a "wedding cake" like Mo2 C crystal with spatially delineated zone in which the Bernal-stacked Mo2 C predominate...
February 20, 2019: Advanced Materials
Aditi Chandrasekar, Tapan K Ghanty, C V S Brahmmananda Rao, Mahesh Sundararajan, N Sivaraman
Among the varied classes of weak hydrogen bond, the CHO type is one of immense interest as it governs the finer structures of biological and chemical molecules, hence determining their functionalities. In the present work, this weak hydrogen bond has been shown to strongly influence the complexation behaviour of uranyl nitrate [UO2(NO3)2] with diamyl-H-phosphonate (DAHP) and its branched isomer disecamyl-H-phosphonate (DsAHP). The structures of the bare ligands and complexes have been optimized by density functional theory (DFT) calculations...
February 20, 2019: Physical Chemistry Chemical Physics: PCCP
Xianghong Niu, Yingwei Yi, Xiaowan Bai, Jian Zhang, Zhaobo Zhou, Liang Chu, Jianping Yang, Xing'ao Li
For atomically thin two-dimensional materials, van der Waals interlayer coupling is a crucial factor to tune or produce novel physicochemical properties. In terms of photocatalysis, however, researching into the interlayer coupling effect is still in its infancy, especially that involving excited state dynamics. Here, by performing many-body perturbation theory and ab initio nonadiabatic molecular dynamics, we find that metal-free few-layer graphitic C3N4 (g-C3N4) possesses a better photocatalytic hydrogen evolution performance due to interlayer coupling compared with ultrathin monolayer g-C3N4...
February 20, 2019: Nanoscale
Jingwei Liu, Guangtao Yu, Ran Zhang, Xuri Huang, Wei Chen
By means of density functional theory (DFT) calculations, we have systematically investigated the structures and hydrogen evolution reaction (HER) catalytic activities for the cubic and tetragonal SnP systems, both of which can be viewed as the stacking of SnP layers possessing structural features similar to the famous phosphorene. It is revealed that the (111) and (200) facets are the possible exposed surfaces of the cubic structure, while the possible exposed surfaces of the tetragonal structure are (101), (101[combining macron]), (110), (002) and (002[combining macron]) facets...
February 20, 2019: Physical Chemistry Chemical Physics: PCCP
Jannatun Zia, Mohamed Ajeer, Ufana Riaz
Although manganese oxides are known for their semiconductor characteristics, the photocatalytic performance of conducting polymer intercalated K-Birnessite (K-Bi) has not been explored till date. With the view to design a visible light driven organic-inorganic hybrid photocatalyst for rapid degradation of Bisphenol A (BPA), the present work reports the ultrasound-assisted green synthesis of K-Bi/polypyrrole (Ppy) nanohybrids. The loading of Ppy in K-Bi was confirmed by thermogravimetric analysis while the formation of organic-inorganic hybrid was confirmed by infrared spectroscopy...
May 2019: Journal of Environmental Sciences (China)
Urbano Lorenzo-Seva, Pere J Ferrando
A common difficulty in the factor analysis of items designed to measure psychological constructs is that the factor structures obtained using exploratory factor analysis tend to be rejected if they are tested statistically with a confirmatory factor model. An alternative to confirmatory factor analysis is unrestricted factor analysis based on Procrustes rotation, which minimizes the distance from a target matrix proposed by the researcher. In the present article, we focus on the situation in which researchers propose a partially specified target matrix but are prepared to allow their initial target to be refined...
February 19, 2019: Behavior Research Methods
Monir Uzzaman, Mohammad Nasir Uddin
BACKGROUND: Ketorolac (KTR) is used as an analgesic drug with an efficacy close to that of the opioid family. It is mainly used for the short term treatment of post-operative pain. It can inhibit the prostaglandin synthesis by blocking cyclooxygenase (COX). METHODS: In this investigation, the inherent stability and biochemical interaction of Ketorolac (KTR) and its degradation products have been studiedon the basis of quantum mechanical approaches. Density functional theory (DFT) with B3LYP/ 6-31G (d) has been employed to optimize the structures...
February 19, 2019: Daru: Journal of Faculty of Pharmacy, Tehran University of Medical Sciences
Irena Majerz, Teresa Dziembowska
The theoretical calculations, namely multipole-derived charge analysis, quantum theory of atom in molecules, and non-bonding interaction (NCI), were performed for [2.2]paracyclophanes, [2.2]paracyclophane-7,9-dienes, and [3.3]paracyclophanes optimized at B3LYP/6-311++G** level, including dispersion correction. The substituent effect of the electron donor N(Me)2 and electron acceptor NO2 group and the influence of the length of bridges joining the aromatic ring on aromatic ring interaction energy (AIE) and strain energy were discussed...
February 19, 2019: Molecular Diversity
Subha Ramani, Karen D Könings, Shiphra Ginsburg, Cees Pm van der Vleuten
Feedback is defined as a regulatory mechanism where the effect of an action is fed back to modify and improve future action. In medical education, newer conceptualizations of feedback place the learner at the center of the feedback loop and emphasize learner engagement in the entire process. But, learners reject feedback if they doubt its credibility or it conflicts with their self-assessment. Therefore, attention has turned to sociocultural factors that influence feedback-seeking, acceptance, and incorporation into performance...
February 19, 2019: Journal of General Internal Medicine
Kit McColl, Furio Corà
Orthorhombic V2O5 is a promising Mg battery cathode material, and reversible intercalation in the layered α-phase has been claimed experimentally. However, these results, based on electrochemistry and XRD, are controversial. Previous computational studies have predicted high activation barriers (∼1 eV) for ionic migration in α-V2O5, although improved Mg2+ mobility is expected in the δ-phase. Here, hybrid-exchange density functional theory is used to discuss structure, stability and intercalation in the α and δ phases, beginning with a model system with MV2O5 stoichiometry, and varying ionic radius of the M cations...
February 20, 2019: Physical Chemistry Chemical Physics: PCCP
Alan Farhan, Michael Saccone, Charlotte F Petersen, Scott Dhuey, Rajesh V Chopdekar, Yen-Lin Huang, Noah Kent, Zuhuang Chen, Mikko J Alava, Thomas Lippert, Andreas Scholl, Sebastiaan van Dijken
Magnetic monopoles, proposed as elementary particles that act as isolated magnetic south and north poles, have long attracted research interest as magnetic analogs to electric charge. In solid-state physics, a classical analog to these elusive particles has emerged as topological excitations within pyrochlore spin ice systems. We present the first real-time imaging of emergent magnetic monopole motion in a macroscopically degenerate artificial spin ice system consisting of thermally activated Ising-type nanomagnets lithographically arranged onto a pre-etched silicon substrate...
February 2019: Science Advances
Mostafa H Sliem, Mohammed Afifi, A Bahgat Radwan, Eman M Fayyad, Mohamed F Shibl, Fakiha El-Taib Heakal, Aboubakr M Abdullah
The impact of AEO7 surfactant on the corrosion inhibition of carbon steel (C-steel) in 0.5 M HCl solution at temperatures between 20 °C and 50 °C was elucidated using weight loss and different electrochemical techniques. The kinetics and thermodynamic parameters of the corrosion and inhibition processes were reported. The corrosion inhibition efficiency (IE%) improved as the concentration of AEO7 increased. In addition, a synergistic effect was observed when a concentration of 1 × 10-3  mol L-1 or higher of potassium iodide (KI) was added to 40 µmol L-1 of the AEO7 inhibitor where the corrosion IE% increased from 87...
February 19, 2019: Scientific Reports
Yeonhong Kim, Seunghwa Baek, Prince Gupta, Changwook Kim, Kiseok Chang, Sung-Pil Ryu, Hansaem Kang, Wook Sung Kim, Jaemin Myoung, Wounjhang Park, Kyoungsik Kim
The coupling of the surface plasmon near-field into the sensing medium is key to the sensitivity of surface plasmon-based sensing devices. A low-index dielectric is necessary for the sensing medium to support a highly-penetrating surface plasmon evanescent field that extends well into the dielectric medium. The air-like refractive index, n, of an aerogel substrate provides another dimension for ultralow-index plasmonic devices. In this paper, we experimentally observed an angular surface plasmon resonance dip at 74° with the ultralow-index aerogel substrate, as was expected from theory...
February 19, 2019: Scientific Reports
Victoria Tzortziou Brown, Martin Underwood, Olwyn M Westwood, Dylan Morrissey
OBJECTIVES: To assess whether a quality improvement-based approach to referral management can result in better musculoskeletal care within general practice. DESIGN: Prospective cohort study using mixed methodology including random-effects meta-analysis and interrupted time series. SETTING AND PARTICIPANTS: 36 general practices in East London. INTERVENTION: Informed by the results of a Cochrane review on educational interventions to improve general practitioners' (GPs) musculoskeletal care, we developed a multifaceted intervention, underpinned by quality improvement and behavioural change theories...
February 19, 2019: BMJ Open
Andriy A Struk, Jhotisha Mugon, Andrea Huston, Abigail A Scholer, Gertraud Stadler, E Tory Higgins, Marla B Sokolowski, James Danckert
Foraging is a goal-directed behavior that balances the need to explore the environment for resources with the need to exploit those resources. In Drosophila melanogaster , distinct phenotypes have been observed in relation to the foraging gene ( for ), labeled the rover and sitter. Adult rovers explore their environs more extensively than do adult sitters. We explored whether this distinction would be conserved in humans. We made use of a distinction from regulatory mode theory between those who "get on with it," so-called locomotors, and those who prefer to ensure they "do the right thing," so-called assessors...
February 19, 2019: Proceedings of the National Academy of Sciences of the United States of America
Alessia Rosi, Marta Nola, Serena Lecce, Elena Cavallini
ABSTRACTObjectives:Older adults tend to exhibit more prosocial behavior than younger adults. However, little research has focused on understanding the factors that may explain such differences in the social decision-making process. The first aim was to examine if, and to what degree, the content of social information about a recipient has an impact on young vs. older adults' prosocial behavior. The second aim was to understand if empathic concern, Theory of Mind, and reasoning explain the (expected) age differences in prosociality...
February 20, 2019: International Psychogeriatrics
Patience E Idoga, Mehmet Toycan, Halil Nadiri, Erbuğ Çelebi
BACKGROUND: Cloud based health platforms (CBHP) have tremendous capacity to meet patient's health needs. The benefits inherent in CBHP position it to be relevant for efficient healthcare delivery. Nonetheless, studies have shown that the adoption of new technologies is sometimes a challenge especially in developing nations. This study, therefore, aim to examine, identify and evaluate the factors affecting healthcare professionals' intention to accept the cloud-based health center (CBHC) in developing countries...
February 19, 2019: BMC Medical Informatics and Decision Making
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