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Activation theory

Jialiang Liang, Fuyang Liu, Mian Li, Wen Liu, Meiping Tong
Magnetic Fe3 O4 @BiOI@AgI (FBA) spheres were synthesized through a multi-step process. The fabricated photocatalysts were characterized by different techniques. To testify the visible light driven photocatalytic activity of FBA, Rhodamine B and Bisphenol A were chosen as model common and emerging organic contaminants, respectively. While, gram-negative strain Escherichia coli was selected as model waterborne bacteria. The results showed that under visible light irradiation, FBA contained strong photocatalytic degradation capacity towards both RhB and BPA...
March 10, 2018: Water Research
Rogério M Pinto, Susan S Witte, Prema L Filippone, C Jean Choi, Melanie Wall
The U.S. Centers for Disease Control and Prevention (CDC) Diffusion of Effective Behavioral Interventions project has disseminated HIV behavioral interventions (EBIs) across the United States since the 1990s. In 2011, the CDC launched the High-Impact HIV Prevention (HIP) project, providing EBIs plus high-impact services (HIV testing, primary care, and support services). Providers (nurses, social workers, educators) are unable to consistently make linkages; thus, numerous at-risk individuals are not benefitting from HIP...
March 1, 2018: Health Education & Behavior: the Official Publication of the Society for Public Health Education
Li-Hui Mou, Qing-Yu Liu, Ting Zhang, Zi-Yu Li, Sheng-Gui He
Dinitrogen activation/fixation is one of the most important and challenging subjects in synthetic as well as theoretical chemistry. In this study, the adsorption reactions of N2 onto TaCn - ( n = 1-4) cluster anions have been investigated by means of mass spectrometry in conjunction with density functional theory calculations. Following the experimental results that only TaC4 - was observed to adsorb N2 , theoretical calculations predicted that TaC4 - reaction system (TaC4 - + N2 → TaC4 N2 - ) has a negligible barrier on the approach of N2 molecule while insurmountable barriers are located on the reaction pathways of TaC1-3 - /N2 reaction systems...
March 16, 2018: Journal of Physical Chemistry. A
Joyce Pham, Gordon J Miller
Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co2 Si-type to distorted hexagonal Fe2 P-type and then Ni2 In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au-Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures...
March 16, 2018: Inorganic Chemistry
Raphaël Le Bouc, Mathias Pessiglione
Motivation can be defined as the function that orients and activates the behavior. Motivation deficits such as apathy are pervasive in both neurological and psychiatric diseases, and are currently assessed with clinical scales that do not give any mechanistic insight. Here, we present another approach that consists in phenotyping the behaviour of patients in motivation tests, using computational models. These formal models impose a precise and operational definition of motivation that is embedded in decision theory...
March 2018: Médecine Sciences: M/S
Nimai Pathak, Partha Sarathi Ghosh, Suryansh Saxena, Dhanadeep Dutta, Ashok Kumar Yadav, Dibyendu Bhattacharyya, Shambhu Nath Jha, Ramakant Mahadeo Kadam
Activator-free zinc aluminate (ZA) nanophosphor was synthesized through a sol-gel combustion route, which can be used both as a blue-emitting phosphor material and a white-emitting phosphor material, depending on the annealing temperature during synthesis. The material also has the potential to be used in optical thermometry. These fascinating color-tunable emission characteristics can be linked with the various defect centers present inside the matrix and their changes upon thermal annealing. Various defect centers, such as anionic vacancy, cationic vacancy, antisite defect, etc...
March 16, 2018: Inorganic Chemistry
Jian-Biao Liu, Ying-Ying Tian, Xin Zhang, Lu-Lin Wang, De-Zhan Chen
The detailed mechanism of palladium-catalyzed γ-C(sp3)-H olefination/cyclization of triflyl-protected amines was investigated by density functional theory (DFT) calculations. The olefinated intermediate was initially formed in the first catalytic cycle involving ligand exchange, bicarbonate-assisted C(sp3)-H bond cleavage, alkene insertion and 'reductive β-hydride elimination'. The following syn-addition and reductive elimination furnish the aza-Wacker product. The first step of reductive elimination is the rate-determining step...
March 16, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
Zhenyu Zhu, Rubin Wang, Fengyun Zhu
Based on the Hodgkin-Huxley model, the present study established a fully connected structural neural network to simulate the neural activity and energy consumption of the network by neural energy coding theory. The numerical simulation result showed that the periodicity of the network energy distribution was positively correlated to the number of neurons and coupling strength, but negatively correlated to signal transmitting delay. Moreover, a relationship was established between the energy distribution feature and the synchronous oscillation of the neural network, which showed that when the proportion of negative energy in power consumption curve was high, the synchronous oscillation of the neural network was apparent...
2018: Frontiers in Neuroscience
Theodore W Kurtz, Stephen E DiCarlo, Michal Pravenec, R Curtis Morris
High salt intake is one of the major dietary determinants of hypertension and cardiovascular disease in Japan and throughout the world. Although dietary salt restriction may be of clinical benefit in salt-sensitive individuals, many individuals may not wish, or be able to, reduce their intake of salt. Thus, identification of functional foods that can help protect against mechanistic abnormalities mediating salt-induced hypertension is an issue of considerable medical and scientific interest. According to the "vasodysfunction" theory of salt-induced hypertension, the hemodynamic abnormality initiating salt-induced increases in blood pressure usually involves subnormal vasodilation and abnormally increased vascular resistance in response to increased salt intake...
March 12, 2018: Journal of Cardiology
C E Willis, S Reid, C Elliott, M Rosenberg, A Nyquist, R Jahnsen, S Girdler
BACKGROUND: The need to identify strategies that facilitate involvement in physical activity for children and youth with disabilities is recognised as an urgent priority. This study aimed to describe the association between context, mechanisms and outcome(s) of a participation-focused physical activity intervention to understand what works, in what conditions, and how. METHODS: This study was designed as a realist evaluation. Participant recruitment occurred through purposive and theoretical sampling of children and parents participating in the Local Environment Model intervention at Beitostolen Healthsports Centre in Norway...
March 15, 2018: BMC Pediatrics
Schirin Akhbari Ziegler, Tineke Dirks, Mijna Hadders-Algra
BACKGROUND: Coaching is en vogue in pediatric physiotherapy, but often applied rather unspecific and undefined. METHODS: This paper aims to describe coaching in early physiotherapy intervention, taking the specific coaching approach of the family-centered program "COPing with and CAring for infants with special needs" (COPCA) as a case in point. RESULTS: The theoretical underpinnings of coaching in COPCA, including a meta-model, family-centered practice, the Neuronal Group Selection Theory and the goal-oriented coaching approach, are discussed...
March 16, 2018: Disability and Rehabilitation
R Schoonmaker, T Lancaster, S J Clark
Cyclobutadiene has a four-membered carbon ring with two double bonds, but this highly strained molecular configuration is almost square and, via a coordinated motion, the nuclei quantum mechanically tunnels through the high-energy square state to a configuration equivalent to the initial configuration under a 90° rotation. This results in a square ground state, comprising a superposition of two molecular configurations, that is driven by quantum tunneling. Using a quantum mechanical model, and an effective nuclear potential from density functional theory, we calculate the vibrational energy spectrum and the accompanying wavefunctions...
March 14, 2018: Journal of Chemical Physics
David Picconi, Sergy Yu Grebenshchikov
This paper opens a series in which the photochemistry of the two lowest πσ* states of pyrrole and their interaction with each other and with the ground electronic state X̃ are studied using ab initio quantum mechanics. New 24-dimensional potential energy surfaces for the photodissociation of the N-H bond and the formation of the pyrrolyl radical are calculated using the multiconfigurational perturbation theory (CASPT2) for the electronic states X̃(ππ), 11 A2 (πσ*), and 11 B1 (πσ*) and locally diabatized...
March 14, 2018: Journal of Chemical Physics
Vilhjálmur Ásgeirsson, Andri Arnaldsson, Hannes Jónsson
Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate...
March 14, 2018: Journal of Chemical Physics
R van Meer, O V Gritsenko, E J Baerends
Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH4 , NH3 , H2 O, FH, and N2 ) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset...
March 14, 2018: Journal of Chemical Physics
Chao Wang, Zhi-Yi Hu, Heng Zhao, Wenbei Yu, Sijia Wu, Jing Liu, Lihua Chen, Yu Li, Bao-Lian Su
We report three types of conducting polymers (CPs), polyaniline (PANI), polypyrrole (PPY) and poly (3,4-ethylenedioxythiophene) (PEDOT) to modify the surface of the CdS nanorods to probe their photocorrosion inhibition and photocatalytic hydrogen production. Various characterizations, such as high resolution transmission electron microscopy (HRTEM), X-ray photoelectron spectroscopy (XPS), cyclic voltammetry (CV) and density function theory (DFT) calculations have been conducted to reveal the intrinsic structure of the as-constructed CPs@CdS (@ means CPs at the surface of CdS) core-shell nanorods...
March 6, 2018: Journal of Colloid and Interface Science
Myra Sabir, Margaret A Johnson
We articulate the lifespan theory of change by which an attachment-focused integrative reminiscence intervention, "Life Writing", is expected to interrupt the continuing problem of insecure attachment in adults and reverse associated reduced health and well-being outcomes. Based on preliminary studies and previous research, Life Writing is expected to foster earned-secure attachment in adults who work through subjective memories of unresolved attachment trauma. Roughly two decades of research on integrative reminiscence interventions like Life Writing show their consistent and wide-ranging positive impact...
February 13, 2018: Evaluation and Program Planning
Samiul M Ansari, David S Palmer
Recently, Güssregen et al. used solute-solvent distribution functions calculated by the 3D Reference Interaction Site Model (3DRISM) in a 3D-QSAR approach to model activity data for a set of serine protease inhibitors; this approach was referred to as Comparative Analysis of 3D RISM MAps (CARMa). [J. Chem. Inf. MODEL: , 2017, 57, 1652-1666] Here we extend this idea by introducing probe atoms into the 3DRISM solvent model in order to directly capture other molecular interactions in addition to those related to hydration/dehydration...
March 15, 2018: Journal of Chemical Information and Modeling
Pavel Gushchin, Valentina A Lyubimenko, Evgenii V Ivanov, Sergey I Kolesnikov, Daria A Petrova, Vladimir A Vinokurov, Ivan M Kolesnikov
The thermodynamic calculation of the optimal composition of the oxide catalysts with different natures is performed based on the theory of catalysis by polyhedra. The obtained compositions of the active catalysts are in keeping with the experimental data. The electrostatic potential generated by polyhedrons of metal oxide catalysts in a variety of directions is calculated. The dependence of the sign and magnitude of the potential on the distance from the central metal ion towards the vertex of the polyhedron, the middle of its edge or the centre of the face is estimated...
March 15, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Christopher Ebsch, Robert Rosenbaum
Understanding the relationship between external stimuli and the spiking activity of cortical populations is a central problem in neuroscience. Dense recurrent connectivity in local cortical circuits can lead to counterintuitive response properties, raising the question of whether there are simple arithmetical rules for relating circuits' connectivity structure to their response properties. One such arithmetic is provided by the mean field theory of balanced networks, which is derived in a limit where excitatory and inhibitory synaptic currents precisely balance on average...
March 15, 2018: PLoS Computational Biology
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