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performance theory

Zhuo Zhao, Huan Tian, Menglong Zhang, Yongxiang Yang, Hongliang Zhang
Design of new adsorbents for complete removal of thallium(I) from wastewater is of significant importance. Based on the theory of binding ability between crown ether and metal ion, a kind of Tl(I)-selected crown ether, thio-18-crown-6 ether, was designed. Subsequently, modeling calculations were performed to investigate the microscopic interaction between 18-crown-6 ether and its sulfur-substituted derivatives with Tl+ . The results showed that thio-18-crown-6 ether generally showed higher affinity to Tl+ than 18-crown-6...
October 12, 2018: Environmental Science and Pollution Research International
Kang Min Park, Ho-Joon Lee, Byung In Lee, Sung Eun Kim
PURPOSE: To evaluate and compare structural connectivity using graph theoretical analysis in patients with idiopathic rapid eye movement sleep behavior disorder (iRBD) and healthy subjects. METHODS: Ten consecutive patients with iRBD were recruited from a single tertiary hospital. All patients had normal brain magnetic resonance imaging results on visual inspection. They did not have any other neurological disorder. Control subjects were also enrolled. All subjects underwent three-dimensional volumetric T1-weighted imaging...
October 12, 2018: Sleep & Breathing, Schlaf & Atmung
E Falsetti, A Kalaboukhov, A Nucara, M Ortolani, M Corasaniti, L Baldassarre, P Roy, P Calvani
SrRuO3 (SRO) is a perovskite increasingly used in oxide-based electronics both for its intrinsic metallicity, which remains unaltered in thin films and for the ease of deposition on dielectric perovskites like SrTiO3 , (STO) to implement SRO/STO microcapacitors and other devices. In order to test the reliability of SRO/STO also as high-current on-chip conductor, when the SRO dimensions are pushed to the nanoscale, here we have measured the electrodynamic properties of arrays of nanoribbons, fabricated by lithography starting from an ultrathin film of SRO deposited on a STO substrate...
October 12, 2018: Scientific Reports
Christina Susan Abraham, S Muthu, Johanan Christian Prasana, Sanja J Armaković, Stevan Armaković, Fathima Rizwana B, Ben Geoffrey A S
Spectroscopic profiling in terms of FT-IR, FT-Raman, UV-vis and NMR in addition to reactivity study by density functional theory (DFT) and molecular dynamics (MD) simulations of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (C16 H19 ClN2 ) have been discussed. In order to assign principal vibrational numbers, the Potential energy distribution (PED) analysis has been executed. Frontier molecular orbitals (FMOs) analysis in addition to the stabilization energy and natural hybrid orbital analysis has been done...
September 3, 2018: Computational Biology and Chemistry
Zheng Zhang, Jianping Xiao, Xue-Jiao Chen, Song Yu, Liang Yu, Rui Si, Yong Wang, Suheng Wang, Xianguang Meng, Ye Wang, Zhong-Qun Tian, Dehui Deng
Electrocatalytic CO2 reduction to CO emerges as a potential route of utilizing the excessively emitted CO2. Metal-N-C hybrid structures have shown unique activities, of which the active centers and reaction mechanisms, however, remain unclear due to the ambiguity in true atomic structures for prepared catalysts. Herein, combining density functional theory calculations and experimental studies, we explored the reaction mechanisms on well-defined metal-N4 sites by using metal phthalocyanines as model catalysts...
October 12, 2018: Angewandte Chemie
Makoto Shimizu, Nayuta Takemori, Daniel Guterding, Harald O Jeschke
Among iron chalcogenide superconductors, FeS can be viewed as a simple, highly compressed relative of FeSe without a nematic phase and with weaker electronic correlations. Under pressure, however, the superconductivity of stoichiometric FeS disappears and reappears, forming two domes. We perform electronic structure and spin fluctuation theory calculations for tetragonal FeS in order to analyze the nature of the superconducting order parameter. In the random phase approximation, we find a gap function with d-wave symmetry at ambient pressure, in agreement with several reports of a nodal superconducting order parameter in FeS...
September 28, 2018: Physical Review Letters
Donghai Wu, Shuaiwei Wang, Shouren Zhang, Yibiao Liu, Yingchun Ding, Baocheng Yang, Houyang Chen
Silicon-based two-dimensional (2D) materials have unique properties and extraordinary engineering applications. However, penta-silicene is unstable. Herein, by employing first-principles calculations, we provide a facile surface chemistry method, i.e. functionalization, to acquire and reconfigure stable penta-silicene for use in flexible lithium-ion batteries. Our results of density functional theory calculations showed that the reconfigured penta-silicene nanosheets possess a broad range of properties, including semiconductors with an indirect bandgap, semiconductors with a direct bandgap, semimetals and metals...
October 12, 2018: Physical Chemistry Chemical Physics: PCCP
Johanna I Fuks, Lionel Lacombe, Søren E B Nielsen, Neepa T Maitra
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange-correlation hole and the difference between the one-body density matrix of the interacting and Kohn-Sham systems, which must be approximated in terms of quantities accessible from the Kohn-Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation...
October 12, 2018: Physical Chemistry Chemical Physics: PCCP
Hae Won Kim, Jee In Kang, Suk Kyoon An, Se Joo Kim
AIMS: A growing body of literature has indicated that oxytocin is associated with several domains of social cognition and behavior. Nevertheless, the effects of oxytocin receptor gene (OXTR) polymorphisms on social phenotypes remain unclear. Therefore, we aimed to explore the genetic influence of OXTR variants on social cognition (social perception and theory of mind) and resilience in healthy individuals. METHODS: We examined the influence of 10 common OXTR variants on social cognitive abilities, including facial emotion recognition and theory of mind, and trait resilience in 264 unrelated, healthy participants...
October 11, 2018: CNS Neuroscience & Therapeutics
Nataliia Kozhemiako, Vasily Vakorin, Adonay S Nunes, Grace Iarocci, Urs Ribary, Sam M Doesburg
It has been proposed that autism spectrum disorder (ASD) may be characterized by an extreme male brain (EMB) pattern of brain development. Here, we performed the first investigation of how age-related changes in functional brain connectivity may be expressed differently in females and males with ASD. We analyzed resting-state functional magnetic resonance imaging data of 107 typically developing (TD) females, 114 TD males, 104 females, and 115 males with ASD (6-26 years) from the autism brain imaging data exchange repository...
October 11, 2018: Human Brain Mapping
Minoo Asadzandi
Fear and anxiety caused by acute diseases, despair and sorrow resulting from chronic illness, are spiritual reactions which require care. Spiritual care should be done based on a training model. This study was conducted to design and validate "an Islamic religious spiritual health training model for patients." Content analysis was applied for health education models and motivation theories in this qualitative study. Based on the components of the spiritual care model of Sound Heart, compatible concepts were adopted and formulated to a model...
October 11, 2018: Journal of Religion and Health
Heesoo Park, Saehun Mun, Yong-Ro Kim
This study was performed to examine the stability of retinol contained within oil-in-water (O/W) emulsions under UV and during storage at different temperatures. O/W emulsions were prepared using different emulsifiers and oil concentrations. The stability of the retinol contained in the O/W emulsions was investigated by measuring the percentage of residual retinol in the samples after UV exposure and storage at different temperatures (4, 25, and 40 °C). The oil concentration of the emulsion had a greater impact on UV stability than the type of emulsifier used, whereas the storage stability at different temperatures was affected by both the choice of emulsifier and the oil concentration...
January 30, 2019: Food Chemistry
Thomas Drago, Patrick W O'Regan, Ivan Welaratne, Shane Rooney, Aoife O'Callaghan, Marissa Malkit, Elena Roman, Kirk J Levins, Lauren Alexander, Denis Barry, Erik O'Hanlon, Veronica O'Keane, Darren William Roddy
BACKGROUND: Magnetic resonance spectroscopy (MRS) is a non-invasive analytical technique that investigates the presence and concentrations of brain metabolites. In the context of major depressive disorder (MDD), MRS has revealed regional biochemical changes in GABA, glutamate, and choline across different brain compartments. Technical and methodological advances in MRS data acquisition, in particular proton-based 1 H-MRS, have resulted in a significant increase in the incidence of reports utilizing the technique for psychiatric disorder research and diagnosis...
October 12, 2018: Systematic Reviews
Maciej Szeląg
The paper evaluates the cracking patterns created on the surface of a microsilica-modified cement matrix, which has been subjected to exposure at elevated temperatures. To do this, image analysis techniques were used, and the structure of the cracks was described by the stereological parameters. Four series of specimens were tested and in two of them, microsilica was used as a 10% replacement for the cement content. Using the theory of dispersion systems, the factors affecting the cracks' characteristics were identified...
October 10, 2018: Materials
Yamei Li, Norio Kitadai, Ryuhei Nakamura
Prebiotic organic synthesis catalyzed by Earth-abundant metal sulfides is a key process for understanding the evolution of biochemistry from inorganic molecules, yet the catalytic functions of sulfides have remained poorly explored in the context of the origin of life. Past studies on prebiotic chemistry have mostly focused on a few types of metal sulfide catalysts, such as FeS or NiS, which form limited types of products with inferior activity and selectivity. To explore the potential of metal sulfides on catalyzing prebiotic chemical reactions, here, the chemical diversity (variations in chemical composition and phase structure) of 304 natural metal sulfide minerals in a mineralogy database was surveyed...
October 10, 2018: Life
Binge Deng, Xia Luo, Meng Zhang, Liming Ye, Yu Chen
Acyclovir (ACV) is a synthetic antiviral agent with serious side effect, particularly its nephrotoxicity, so this study was to explore the ultrasensitive detection of ACV by surface-enhanced Raman scattering (SERS). The enhancement capability of nanoparticles prepared by different chemical reduction were compared, and Ag nanoparticles reduced by citrate are the most propriate enhanced substrate for acyclovir. In addition, comparison between prominent SERS-enhanced bands and the precise mode descriptions predicted through density functional theory (DFT) simulations is used to understand the mechanisms between ACV and metallic surface...
September 24, 2018: Colloids and Surfaces. B, Biointerfaces
Bayu Tri Murti, Athika Darumas Putri, Suvardhan Kanchi, Myalowenkosi I Sabela, Krishna Bisetty, Inamuddin, Abdullah M Asiri
Owing to the emerging applications of DNA-functionalized TiO2 nanocrystals towards DNA damage detection, it is inevitable to understand the better chemistry as well as in-depth molecular interaction phenomena. Fundamentally, energy difference underlies the layer-by-layer construction, resulted in the increase of the interaction energy and thus, altering the electrochemical behavior. Herein, Density functional theory (DFT) calculations were performed using DMol3 and DFTB+ codes successfully to elucidate the structural, electronics, and vibrational properties of the layer-by-layer components composing ss-DNA/dopamine/TiO2 /FTO...
August 8, 2018: Journal of Photochemistry and Photobiology. B, Biology
Qiaoping Kong, Jingyue Wei, Yun Hu, Chaohai Wei
In order to increase the density and quantity of functional groups on adsorbent, three terminal amino hyperbranched polymer modified graphene oxide adsorbents including GO-HBP-NH2 -DETA, GO-HBP-NH2 -TETA and GO-HBP-NH2 -TEPA with N-containing functional group density of 7.21 wt%, 10.20 wt% and 12.43 wt%, respectively, were prepared and used for the adsorption and reduction of toxic hexavalent chromium Cr(VI) to less toxic Cr(III). The morphology and structure of obtained adsorbents were characterized by FT-IR, SEM, XRD, Raman, BET, XPS and zeta potential...
October 1, 2018: Journal of Hazardous Materials
Flora Vanlangendonck, Roel M Willems, Peter Hagoort
Several studies have shown that communicative language production as compared to non-communicative language production recruits parts of the mentalizing or theory of mind network, yet the exact role of this network in communication remains underspecified. In this study, we therefore aimed to test under what conditions the mentalizing network contributes to communicative language production. We were especially interested in distinguishing between situations in which speakers have to consider which information they do or do not share with their addressee (common vs...
2018: PloS One
Christopher C Conway, Molly T Penrod, Genevieve M Pugsley, Maria A Larrazabal, Casey E Snyder
Distress tolerance (DT) is central to major etiological theories of, and popular treatments for, borderline personality disorder (PD), but empirical evidence for the connection between DT and borderline PD is inconclusive. Such inconsistency is partly due to limited concordance across DT indices from different measurement domains (e.g., behavioral, physiological). In a student sample (N = 267), we assessed subjective perceptions of DT capabilities, task performance on a distressing laboratory challenge, and borderline pathology...
October 11, 2018: Journal of Personality Disorders
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