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https://www.readbyqxmd.com/read/28533413/confined-catalysis-under-two-dimensional-materials
#1
Haobo Li, Jianping Xiao, Qiang Fu, Xinhe Bao
Confined microenvironments formed in heterogeneous catalysts have recently been recognized as equally important as catalytically active sites. Understanding the fundamentals of confined catalysis has become an important topic in heterogeneous catalysis. Well-defined 2D space between a catalyst surface and a 2D material overlayer provides an ideal microenvironment to explore the confined catalysis experimentally and theoretically. Using density functional theory calculations, we reveal that adsorption of atoms and molecules on a Pt(111) surface always has been weakened under monolayer graphene, which is attributed to the geometric constraint and confinement field in the 2D space between the graphene overlayer and the Pt(111) surface...
May 22, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28527377/fishing-for-leadership-the-role-diversification-plays-in-facilitating-change-agents
#2
Joshua S Stoll
Leadership is often viewed as being critical to successful natural resource management. This research focuses on a set of leaders identified through a social network analysis of fishers in a rural coastal region. Leaders' connections to different fisheries are evaluated, and these actors are found to be significantly more diversified than other fishers in the area. Drawing on theory related to institutional entrepreneurship and a series of in-depth interviews with these actors, this paper puts forward several hypotheses to explain how diverse social-ecological connections facilitate leadership...
May 17, 2017: Journal of Environmental Management
https://www.readbyqxmd.com/read/28525861/an-experimental-and-theoretical-study-of-solvent-hydrogen-bond-donating-capacity-effects-on-ultrafast-intramolecular-charge-transfer-of-ld-490
#3
Hui Li, Hang Yin, Xiaochun Liu, Ying Shi, Mingxing Jin, Dajun Ding
The excited-state intramolecular charge transfer (ICT) of LD 490 were investigated in different hydrogen-bond-donating solvents (α scale) on the basis of the Kamlet-Taft solvatochromic parameters (π*, α, β). The femtosecond transient absorption spectra and the kinetics decay rate reveal that with an increase of solvent's α capacity, the long-lived picosecond process, which is attributed to the ICT, becomes much faster. Combining with time-dependent density functional theory (TDDFT) calculations, we demonstrate that the enhancement of α acidity substantially increases the electronegativity of the carbonyl oxygen in LD 490, which strengthen excited-state intermolecular hydrogen bonding interactions and consequently facilitate the ICT process...
May 15, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28524772/effects-of-stereoscopic-disparity-on-early-erp-components-during-classification-of-three-dimensional-objects
#4
Alan J Pegna, Alexandre Darque, Mark V Roberts, E Charles Leek
This study investigates the effects of stereo disparity on the perception of three-dimensional (3D) object shape. We tested the hypothesis that stereo input modulates the brain activity related to perceptual analyses of 3D shape configuration during image classification. High-density (256-channel) EEG was used to record the temporal dynamics of visual shape processing under conditions of two-dimensional (2D) and three-dimensional (3D) visual presentation. On each trial, observers made image classification judgements ('Same'/'Different') to two briefly presented, multi-part, novel objects...
May 19, 2017: Quarterly Journal of Experimental Psychology: QJEP
https://www.readbyqxmd.com/read/28515708/disrupted-structural-and-functional-networks-and-their-correlation-with-alertness-in-right-temporal-lobe-epilepsy-a-graph-theory-study
#5
Wenyu Jiang, Jianping Li, Xuemei Chen, Wei Ye, Jinou Zheng
Previous studies have shown that temporal lobe epilepsy (TLE) involves abnormal structural or functional connectivity in specific brain areas. However, limited comprehensive studies have been conducted on TLE associated changes in the topological organization of structural and functional networks. Additionally, epilepsy is associated with impairment in alertness, a fundamental component of attention. In this study, structural networks were constructed using diffusion tensor imaging tractography, and functional networks were obtained from resting-state functional MRI temporal series correlations in 20 right temporal lobe epilepsy (rTLE) patients and 19 healthy controls...
2017: Frontiers in Neurology
https://www.readbyqxmd.com/read/28514137/manifestation-of-geometric-and-electronic-shell-structures-of-metal-clusters-in-intercluster-reactions
#6
K R Krishnadas, Ananya Baksi, Atanu Ghosh, Ganapati Natarajan, Thalappil Pradeep
Monolayer protected clusters exhibit rich diversity in geometric and electronic structures. However, structure-reactivity relationships in these clusters are rarely explored. In this context, [Ag44(SR)30](4-), where -SR is an alkyl/aryl thiolate, is an interesting system due to its geometrically and electronically closed-shell structures and distinct charge states. We demonstrate that these structural features of [Ag44(SR)30](4-) are distinctly manifested in its solution-state reaction with another cluster, [Au25(SR)18](-)...
May 22, 2017: ACS Nano
https://www.readbyqxmd.com/read/28505825/first-principles-simulations-of-warm-dense-lithium-fluoride
#7
K P Driver, B Militzer
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of 2.08-15.70gcm^{-3} and 10^{4}-10^{9} K. Since PIMC and DFT-MD accurately treat effects of atomic shell structure, we find a pronounced compression maximum and a shoulder on the principal Hugoniot curve attributed to K-shell and L-shell ionization. The results provide a benchmark for widely used EOS tables, such as SESAME, LEOS, and models...
April 2017: Physical Review. E
https://www.readbyqxmd.com/read/28505755/dynamic-scaling-of-island-size-distribution-in-submonolayer-one-dimensional-growth
#8
Jason R Albia, Marvin A Albao
The dynamic scaling of the island size distribution (ISD) in the submonolayer growth regime of low-dimensional nanostructured systems is a long standing problem in epitaxial growth. In this study, kinetic Monte Carlo simulations of a realistic atomistic lattice-gas model describing the one-dimensional nucleation and growth of Al on Si(100):2×1 were performed to investigate the scaling behavior under varied growth conditions. Consistent with previous predictions, our results show that the shape of the scaled island size distribution can be altered by controlling the temperature and the C-defect density...
April 2017: Physical Review. E
https://www.readbyqxmd.com/read/28505720/first-principles-equation-of-state-table-of-silicon-and-its-effects-on-high-energy-density-plasma-simulations
#9
S X Hu, R Gao, Y Ding, L A Collins, J D Kress
Using density-functional theory-based molecular-dynamics simulations, we have investigated the equation of state for silicon in a wide range of plasma density and temperature conditions of ρ=0.001-500g/cm^{3} and T=2000-10^{8}K. With these calculations, we have established a first-principles equation-of-state (FPEOS) table of silicon for high-energy-density (HED) plasma simulations. When compared with the widely used SESAME-EOS model (Table 3810), we find that the FPEOS-predicted Hugoniot is ∼20% softer; for off-Hugoniot plasma conditions, the pressure and internal energy in FPEOS are lower than those of SESAME EOS for temperatures above T ≈ 1-10 eV (depending on density), while the former becomes higher in the low-T regime...
April 2017: Physical Review. E
https://www.readbyqxmd.com/read/28504972/temperature-dependent-spectroscopic-and-excited-state-dynamics-of-3-hydroxychromones-with-electron-donor-and-acceptor-substituents
#10
Alan Szalai, Luciana Giordano, Verónica M Sánchez, Teresa D Z Atvars, Marcelo Faleiros, Elizabeth Jares-Erijman, Pedro F Aramendía
We have studied the photophysical and photochemical behavior of three compounds derived from 3-hydroxychromone (3-HC), capable of undergoing excited state proton transfer (ESIPT). The compounds have two substituents, located in positions 2 and 7, one on each ring of the 3-HC heterocycle. The substituent pattern shows different electron donating and acceptor features. The compounds were studied by absorption and emission spectroscopy, steady state anisotropy, and time resolved emission spectroscopy (TRES) as a function of temperature...
May 15, 2017: Methods and Applications in Fluorescence
https://www.readbyqxmd.com/read/28503833/moral-enhancement-meets-normative-and-empirical-reality-assessing-the-practical-feasibility-of-moral-enhancement-neurotechnologies
#11
Veljko Dubljević, Eric Racine
Moral enhancement refers to the possibility of making individuals and societies better from a moral standpoint. A fierce debate has emerged about the ethical aspects of moral enhancement, notably because steering moral enhancement in a particular direction involves choosing amongst a wide array of competing options, and these options entail deciding which moral theory or attributes of the moral agent would benefit from enhancement. Furthermore, the ability and effectiveness of different neurotechnologies to enhance morality have not been carefully examined...
June 2017: Bioethics
https://www.readbyqxmd.com/read/28500855/the-evolutionary-theory-of-depression
#12
Piotr Gałecki, Monika Talarowska
The evolutionary success of Homo sapiens is attributed to the following two factors: the upright body posture (which freed our hands and allowed unconstrained operation of various objects) and intensive development of the frontal lobes, mainly the Broca area of the brain. Underlining the uniqueness of the human brain, we often forget about the fact that the frontal lobes - the most developed part of the brain - are at the same time our greatest weakness, exposed to the action of damaging factors in our evolving environment...
May 13, 2017: Medical Science Monitor: International Medical Journal of Experimental and Clinical Research
https://www.readbyqxmd.com/read/28499109/public-stigma-toward-people-with-drug-addiction-a-factorial-survey
#13
Sebastian Sattler, Alice Escande, Eric Racine, Anja S Göritz
OBJECTIVE: Stigmatizing attitudes toward people with a drug addiction have detrimental effects on the lives of these people. However, the factors that influence stigma toward people with a drug addiction have not yet been thoroughly investigated, compared with the stigma of other mental illnesses. Based on attribution theory, our experiment examined to what extent individual and contextual characteristics of people with a drug addiction influence stigmatizing attitudes toward people with a drug addiction...
May 2017: Journal of Studies on Alcohol and Drugs
https://www.readbyqxmd.com/read/28497903/semiconducting-nanowire-based-optoelectronic-fibers
#14
Wei Yan, Yunpeng Qu, Tapajyoti Das Gupta, Arouna Darga, Dang Tùng Nguyên, Alexis Gérald Page, Mariana Rossi, Michele Ceriotti, Fabien Sorin
The recent ability to integrate semiconductor-based optoelectronic functionalities within thin fibers is opening intriguing opportunities for flexible electronics and advanced textiles. The scalable integration of high-quality semiconducting devices within functional fibers however remains a challenge. It is difficult with current strategies to combine high light absorption, good microstructure and efficient electrical contact. The growth of semiconducting nanowires is a great tool to control crystal orientation and ensure a combination of light absorption and charge extraction for efficient photodetection...
May 12, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28495348/development-of-a-tripolar-model-of-technology-acceptance-hospital-based-physicians-perspective-on-ehr
#15
Mher Beglaryan, Varduhi Petrosyan, Edward Bunker
BACKGROUND AND PURPOSE: In health care, information technologies (IT) hold a promise to harness an ever-increasing flow of health related information and bring significant benefits including improved quality of care, efficiency, and cost containment. One of the main tools for collecting and utilizing health data is the Electronic Health Record (EHR). EHRs implementation can face numerous barriers to acceptance including attitudes and perceptions of potential users, required effort attributed to their implementation and usage, and resistance to change...
June 2017: International Journal of Medical Informatics
https://www.readbyqxmd.com/read/28493696/impact-of-conjugation-and-hyperconjugation-on-the-radical-stability-of-allylic-and-benzylic-systems-a-theoretical-study
#16
Daniel J Van Hoomissen, Shubham Vyas
Resonantly stabilized radicals are some of the most investigated chemical species due to their preferential formation in a wide variety of chemical environments. Density functional theory and post-Hartree-Fock calculations were utilized to elucidate the chemical interactions that contribute to the stability of two ubiquitous, resonantly stabilized radicals, allyl and benzyl radicals. The relative stability of these radical species was quantified through bond dissociation energies and relative rotational energy barriers, with a difference of only 0...
May 18, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28493561/distress-omnipotence-and-responsibility-beliefs-in-command-hallucinations
#17
Lyn Ellett, Olga Luzon, Max Birchwood, Zarina Abbas, Abi Harris, Paul Chadwick
OBJECTIVES: Command hallucinations are considered to be one of the most distressing and disturbing symptoms of schizophrenia. Building on earlier studies, we compare key attributes in the symptomatic, affective, and cognitive profiles of people diagnosed with schizophrenia and hearing voices that do (n = 77) or do not (n = 74) give commands. METHODS: The study employed a cross-sectional design, in which we assessed voice severity, distress and control (PSYRATs), anxiety and depression (HADS), beliefs about voices (BAVQ-R), and responsibility beliefs (RIQ)...
May 11, 2017: British Journal of Clinical Psychology
https://www.readbyqxmd.com/read/28490419/development-usability-and-efficacy-of-a-serious-game-to-help-patients-learn-about-pain-management-after-surgery-an-evaluation-study
#18
Brynja Ingadottir, Katrin Blondal, David Thue, Sigridur Zoega, Ingela Thylen, Tiny Jaarsma
BACKGROUND: Postoperative pain is a persistent problem after surgery and can delay recovery and develop into chronic pain. Better patient education has been proposed to improve pain management of patients. Serious games have not been previously developed to help patients to learn how to manage their postoperative pain. OBJECTIVE: The aim of this study was to describe the development of a computer-based game for surgical patients to learn about postoperative pain management and to evaluate the usability, user experience, and efficacy of the game...
May 10, 2017: JMIR Serious Games
https://www.readbyqxmd.com/read/28489625/the-disease-of-the-italian-poet-giacomo-leopardi-1798-1837-a-case-of-juvenile-ankylosing-spondylitis-in-the-19th-century
#19
Erik Pietro Sganzerla, Michele Augusto Riva
Some authors sustained that the pessimistic thought of the Italian writer and philosopher Giacomo Leopardi (1798-1837) may be attributed to his unhappy life, characterized by several health problems. His philosophical theories appear as the result of depressive and melancholic state, related to his precarious health conditions, so limiting their intrinsic values. Several authors formulated various hypotheses on the diseases that Leopardi suffered from and postulated different theories on the cause of his early death...
June 2017: Journal of Clinical Rheumatology: Practical Reports on Rheumatic & Musculoskeletal Diseases
https://www.readbyqxmd.com/read/28485913/understanding-the-thermal-stability-of-palladium-platinum-core-shell-nanocrystals-by-in-situ-transmission-electron-microscopy-and-density-functional-theory
#20
Madeline Vara, Luke T Roling, Xue Wang, Ahmed O Elnabawy, Zachary D Hood, Miaofang Chi, Manos Mavrikakis, Younan Xia
Core-shell nanocrystals offer many advantages for heterogeneous catalysis, including precise control over both the surface structure and composition, as well as reduction in loading for rare and costly metals. Although many catalytic processes are operated at elevated temperatures, the adverse impacts of heating on the shape and structure of core-shell nanocrystals are yet to be understood. In this work, we used ex situ heating experiments to demonstrate that Pd@Pt4L core-shell nanoscale cubes and octahedra are promising for catalytic applications at temperatures up to 400 °C...
May 12, 2017: ACS Nano
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