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https://www.readbyqxmd.com/read/28214730/risk-aversion-and-religious-behaviour-analysis-using-a-sample-of-danish-twins
#1
Jytte Seested Nielsen, Mickael Bech, Kaare Christensen, Astrid Kiil, Niels Christian Hvidt
Economics offers an analytical framework to consider human behaviour including religious behaviour. Within the realm of Expected Utility Theory, religious belief and activity could be interpreted as an insurance both for current life events and for afterlife rewards. Based on that framework, we would expect that risk averse individuals would demand a more generous protection plan which they may do by devoting more effort and resources into religious activities such as church attendance and prayer, which seems to be in accordance with previous empirical results...
February 12, 2017: Economics and Human Biology
https://www.readbyqxmd.com/read/28213716/density-functional-theory-study-of-the-mechanism-for-the-formation-of-glycidyl-esters-from-triglyceride
#2
Quanyu Wang, Zhuan Ji, Bo Han
Glycidyl fatty acid esters (GEs) are by-products of edible oil refinement that have attracted attention globally due to concerns over their possible harmful effects on human health when consumed. It is thus important to improve our understanding of GE formation if we are to suppress GE production during edible oil refinement. In this paper, a first-principles density functional theory study of the formation mechanism of GEs was performed. Triglycerides undergo a self-condensation reaction between two adjacent ester groups to yield GEs and an anhydride as a by-product...
March 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28213139/antimycobacterial-antimicrobial-activity-experimental-ft-ir-ft-raman-nmr-uv-vis-dsc-and-dft-transition-state-chemical-reactivity-nbo-nlo
#3
Poonam Rawat, R N Singh, Alok Ranjan, Sartaj Ahmad, Rajat Saxena
As part of a study of pyrrole hydrazone, we have investigated quantum chemical calculations, molecular geometry, relative energy, vibrational properties and antimycobacterial/antimicrobial activity of pyrrole-2-carboxaldehyde isonicotinyl hydrazone (PCINH), by applying the density functional theory (DFT) and Hartree Fock (HF). Good reproduction of experimental values is obtained and with small percentage error in majority of the cases in comparison to theoretical result (DFT). The experimental FT-IR and Raman wavenumbers were compared with the respective theoretical values obtained from DFT calculations and found to agree well...
February 11, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28212785/the-role-of-driver-nodes-in-managing-epileptic-seizures-application-of-kuramoto-model
#4
Ali Mohseni, Shahriar Gharibzadeh, Fatemeh Bakouie
Synchronization is an important global phenomenon which could be found in a wide range of complex systems such as brain or electronic devices. However, in some circumstances the synchronized states are not desirable for the system and should be suppressed. For example, excessively synchronized activities in the brain network could be the root of neuronal disorders like epileptic seizures. According to the controllability theory of the complex networks, a minimum set of driver nodes has the ability to control the entire system...
February 15, 2017: Journal of Theoretical Biology
https://www.readbyqxmd.com/read/28212674/proportion-of-dementia-in-australia-explained-by-common-modifiable-risk-factors
#5
Kimberly Ashby-Mitchell, Richard Burns, Jonathan Shaw, Kaarin J Anstey
BACKGROUND: At present, dementia has no known cure. Interventions to delay onset and reduce prevalence of the disease are therefore focused on risk factor reduction. Previous population attributable risk estimates for western countries may have been underestimated as a result of the relatively low rates of midlife obesity and the lower weighting given to that variable in statistical models. METHODS: Levin's Attributable Risk which assumes independence of risk factors was used to calculate the proportion of dementia attributable to seven modifiable risk factors (midlife obesity, physical inactivity, smoking, low educational attainment, diabetes mellitus, midlife hypertension and depression) in Australia...
February 17, 2017: Alzheimer's Research & Therapy
https://www.readbyqxmd.com/read/28212487/interactions-between-membranes-and-metaphilic-polypeptide-architectures-with-diverse-sidechain-populations
#6
Michelle W Lee, Ming Han, Guilherme Volpe Bossa, Carly Snell, Ziyuan Song, Haoyu Tang, Lichen Yin, Jianjun Cheng, Sylvio May, Erik Luijten, Gerard C L Wong
At physiological conditions, most proteins or peptides can fold into relatively stable structures that present on their molecular surfaces specific chemical patterns partially smeared out by thermal fluctuations. These nanoscopically defined patterns of charge, hydrogen bonding, and/or hydrophobicity, along with their elasticity and shape stability (folded proteins have Young's moduli of ~1 × 10(8) Pa), largely determine and limit the interactions of these molecules, such as molecular recognition and allosteric regulation...
February 17, 2017: ACS Nano
https://www.readbyqxmd.com/read/28212031/bond-activation-and-hydrogen-evolution-from-water-through-reactions-with-m3s4-m-mo-w-and-w3s3-anionic-clusters
#7
Corrine A Kumar, Arjun Saha, Krishnan Raghavachari
Transition metal sulfides (TMS) are being investigated with increased frequency because of their ability to efficiently catalyze the hydrogen evolution reaction. We have studied the trimetallic TMS cluster ions, Mo3S4(-), W3S4(-), and W3S3(-), and probed their efficiency for bond activation and hydrogen evolution from water. These clusters have geometries that are related to the edge sites on bulk MoS2 surfaces that are known to play a role in hydrogen evolution. Using density functional theory, the electronic structures of these clusters and their chemical reactivity with water have been investigated...
February 17, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28211966/formation-of-organometallic-intermediate-states-in-on-surface-ullmann-couplings
#8
Dennis Barton, Hong-Ying Gao, Philipp Alexander Held, Armido Studer, Harald Fuchs, Nikos L Doltsinis, Johannes Neugebauer
Possible origins of the formation of organometallic intermediates in on-surface Ullmann couplings have been investigated by surface tunneling microscopy (STM) and density functional theory (DFT) calculations. We consider the case of iodobenzenes on the coinage metals Au, Ag and Cu. We found experimental evidence for the formation of surface vacancies and the presence of metal adatoms in these coupling reactions, which are taken as a hint for the reactive extraction of surface atoms by adsorbates. In a second step, we demonstrate by ab initio molecular dynamics calculations for aryl-iodides on copper that metal atoms can be pulled out of the surface to form metalorganic species...
February 17, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28211934/a-computational-assessment-of-the-electronic-thermoelectric-and-defect-properties-of-bournonite-cupbsbs3-and-related-substitutions
#9
Alireza Faghaninia, Guodong Yu, Umut Aydemir, Max Wood, Wei Chen, Gian-Marco Rignanese, G Jeffrey Snyder, Geoffroy Hautier, Anubhav Jain
Bournonite (CuPbSbS3) is an earth-abundant mineral with potential thermoelectric applications. This material has a complex crystal structure (space group Pmn21 #31) and has previously been measured to exhibit a very low thermal conductivity (κ < 1 W m(-1) K(-1) at T ≥ 300 K). In this study, we employ high-throughput density functional theory calculations to investigate how the properties of the bournonite crystal structure change with elemental substitutions. Specifically, we compute the stability and electronic properties of 320 structures generated via substitutions {Na-K-Cu-Ag}{Si-Ge-Sn-Pb}{N-P-As-Sb-Bi}{O-S-Se-Te} in the ABCD3 formula...
February 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28211923/electrical-and-photocatalytic-properties-of-boron-doped-zno-nanostructure-grown-on-pet-ito-flexible-substrates-by-hydrothermal-method
#10
Wei Wang, Taotao Ai, Qi Yu
Boron-doped zinc oxide sheet-spheres were synthesized on PET-ITO flexible substrates using a hydrothermal method at 90 °C for 5 h. The results of X-ray diffraction and X-ray photoelectron spectroscopy indicated that the B atoms were successfully doped into the ZnO lattice, the incorporation of B led to an increase in the lattice constant of ZnO and a change in its internal stress. The growth mechanism of pure ZnO nanorods and B-doped ZnO sheet-spheres was specifically investigated. The as-prepared BZO/PET-ITO heterojunction possessed obvious rectification properties and its positive turn-on voltage was 0...
February 13, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28211893/superior-adsorption-and-photoinduced-carries-transfer-behaviors-of-dandelion-shaped-bi2s3-mos2-experiments-and-theory
#11
Mengjiao Li, Junyong Wang, Peng Zhang, Qinglin Deng, Jinzhong Zhang, Kai Jiang, Zhigao Hu, Junhao Chu
The enhanced light-harvesting capacity and effective separation of photogenerated carriers in fantastic hierarchical heterostructures enjoy striking attention for potential applications in the field of solar cells and photocatalysis. A three-dimensional (3D) dandelion-shaped hierarchical Bi2S3 microsphere compactly decorated with wing-shaped few layered MoS2 lamella (D-BM) was fabricated via a facile hydrothermal self-assembly process. Especially, polyethylene glycol (PEG) has been proven as the vital template to form D-BM microsphere...
February 13, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28211740/ultrafast-structure-switching-through-nonlinear-phononics
#12
D M Juraschek, M Fechner, N A Spaldin
We describe a mechanism by which nonlinear phononics allows ultrafast coherent and directional control of transient structural distortions. With ErFeO_{3} as a model system, we use density functional theory to calculate the structural properties as input into an anharmonic phonon model that describes the response of the system to a pulsed optical excitation. We find that the trilinear coupling of two orthogonal infrared-active phonons to a Raman-active phonon causes a transient distortion of the lattice. In contrast to the quadratic-linear coupling that has been previously explored, the direction of the distortion is determined by the polarization of the exciting light, introducing a novel mechanism for nonlinear phononic switching...
February 3, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28210964/exploring-partners-experiences-in-living-with-patients-who-undergo-bariatric-surgery
#13
Anna Wallwork, Lynn Tremblay, Monica Chi, Sanjeev Sockalingam
BACKGROUND: Bariatric surgery is effective in assisting persons with severe obesity in achieving significant weight loss and improved health; however, success depends on one's lifelong commitment to lifestyle modifications post-operatively. Life partners can be essential to the success of bariatric patients as they can serve as a primary resource to patients and healthcare teams. This study aimed to explore bariatric patients' partner's experiences in order to help inform clinical practice in bariatric care to better address patient and partner needs...
February 16, 2017: Obesity Surgery
https://www.readbyqxmd.com/read/28210733/super-high-energy-density-single-bonded-trigonal-nitrogen-allotrope-a-chemical-twin-of-the-cubic-gauche-form-of-nitrogen
#14
Sergey V Bondarchuk, Boris F Minaev
A new ambient-pressure metastable single-bonded 3D nitrogen allotrope (TrigN) of trigonal symmetry (space group R3[combining macron]) was calculated using density functional theory (DFT). A comprehensive characterization of this material, comprising thermodynamic, elastic, and spectral (vibrational, UV-vis absorption, and nuclear magnetic resonance) properties, was performed. Using high-throughput band structure calculation, the TrigN phase was characterized as an insulator with an indirect band gap of 2.977 eV...
February 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28210726/exploring-the-interaction-of-phenothiazinium-dyes-methylene-blue-new-methylene-blue-azure-a-and-azure-b-with-trna-phe-spectroscopic-thermodynamic-voltammetric-and-molecular-modeling-approach
#15
Puja Paul, Soumya Sundar Mati, Subhash Chandra Bhattacharya, Gopinatha Suresh Kumar
This study focuses on the understanding of the interaction of phenothiazinium dyes methylene blue (MB), new methylene blue (NMB), azure A (AZA) and azure B (AZB) with tRNA(Phe) with particular emphasis on deciphering the mode and energetics of the binding. Strong intercalative binding to tRNA(Phe) was observed for MB, NMB and AZB, bound by a partial intercalative mode. AZA has shown groove binding characteristics. From spectroscopic studies binding affinity values of the order of 10(5) M(-1) were deduced for these dyes; the trend varied as MB > NMB > AZB > AZA...
February 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28210287/the-neural-language-systems-that-support-healthy-aging-integrating-function-structure-and-behavior
#16
Michele T Diaz, Avery A Rizio, Jie Zhuang
Although healthy aging is generally characterized by declines in both brain structure and function, there is variability in the extent to which these changes result in observable cognitive decline. Specific to language, age-related differences in language production are observed more frequently than in language comprehension, although both are associated with increased right prefrontal cortex activation in older adults. The current paper explores these differences in the language system, integrating them with theories of behavioral and neural cognitive aging...
July 2016: Language and Linguistics Compass
https://www.readbyqxmd.com/read/28209538/new-insight-into-the-catalytic-cycle-about-epoxidation-of-alkenes-by-n2o-over-a-mn-substituted-keggin-type-polyoxometalate
#17
Meng-Xu Jiang, Chun-Guang Liu
Although epoxidation of alkenes by N2O catalyzed by Mn-substituted polyoxometalates (POMs) has been studied both experimental and theoretical methods, a complete catalytic cycle has not been established currently. In the present paper, density functional theory (DFT) calculations were employed to explore possible reaction mechanism about this catalytic cycle. Our DFT studies reveal that the reaction pathway starts from a low-valent Keggin-type POM aquametal derivative [PW11O39Mn(III)H2O](4-). In the presence of N2O pressure, the formation of the active catalytic species [PW11O39Mn(V)O](4-) involves a ligand-substituted reaction about replacement of the aqua ligand with N2O to generation of POM/N2O adduct [PW11O39Mn(III)ON2](4-) and dissociation of N2 from this adduct...
December 21, 2016: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28208672/assessing-human-activity-in-elderly-people-using-non-intrusive-load-monitoring
#18
José M Alcalá, Jesús Ureña, Álvaro Hernández, David Gualda
The ageing of the population, and their increasing wish of living independently, are motivating the development of welfare and healthcare models. Existing approaches based on the direct heath-monitoring using body sensor networks (BSN) are precise and accurate. Nonetheless, their intrusiveness causes non-acceptance. New approaches seek the indirect monitoring through monitoring activities of daily living (ADLs), which proves to be a suitable solution. ADL monitoring systems use many heterogeneous sensors, are less intrusive, and are less expensive than BSN, however, the deployment and maintenance of wireless sensor networks (WSN) prevent them from a widespread acceptance...
February 11, 2017: Sensors
https://www.readbyqxmd.com/read/28208481/escape-rate-of-active-particles-in-the-effective-equilibrium-approach
#19
A Sharma, R Wittmann, J M Brader
The escape rate of a Brownian particle over a potential barrier is accurately described by the Kramers theory. A quantitative theory explicitly taking the activity of Brownian particles into account has been lacking due to the inherently out-of-equilibrium nature of these particles. Using an effective equilibrium approach [Farage et al., Phys. Rev. E 91, 042310 (2015)PLEEE81539-375510.1103/PhysRevE.91.042310] we study the escape rate of active particles over a potential barrier and compare our analytical results with data from direct numerical simulation of the colored noise Langevin equation...
January 2017: Physical Review. E
https://www.readbyqxmd.com/read/28208450/thermal-effects-in-dislocation-theory-ii-shear-banding
#20
J S Langer
The thermodynamic dislocation theory presented in previous papers is used here to describe shear-banding instabilities. Central ingredients of the theory are a thermodynamically defined effective configurational temperature and a formula for the plastic strain rate determined by thermally activated depinning of entangled dislocations. This plastic strain rate is extremely sensitive to variations of the stress and the ordinary temperature. As a result of this sensitivity, the system undergoes rapid shear banding instabilities when ordinary thermal relaxation is slow...
January 2017: Physical Review. E
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