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https://www.readbyqxmd.com/read/29245112/spectroscopic-parameters-vibrational-levels-transition-dipole-moments-and-transition-probabilities-of-the-9-low-lying-states-of-the-ncl-cation
#1
Yuan Yin, Deheng Shi, Jinfeng Sun, Zunlue Zhu
This work calculates the potential energy curves of 9 Λ-S and 28Ω states of the NCl+ cation. The technique employed is the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction. The Λ-S states are X2Π, 12Σ+, 14Π, 14Σ+, 14Σ-, 24Π, 14Δ, 16Σ+, and 16Π, which are yielded from the first two dissociation channels of NCl+ cation. The Ω states are generated from these Λ-S states...
December 9, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29245089/metabolic-analysis-of-panax-notoginseng-saponins-with-gut-microbiota-mediated-biotransformation-by-hplc-dad-q-tof-ms-ms
#2
Man-Yun Chen, Li Shao, Wei Zhang, Chong-Zhi Wang, Hong-Hao Zhou, Wei-Hua Huang, Chun-Su Yuan
Saponins such as notoginsenosides and ginsenosides from Panax notoginseng are responsible for the herb's clinical applications. Unfortunately, there is poor oral bioavailability of saponins. However, gut microbiota can transform saponins to yield the metabolites that are potential bioactive substances. In this study, we aimed to characterize the metabolic profiles of P. notoginseng saponins (PNS) by incubating them with human gut microbiota. The notoginsenosides, ginsenosides and related metabolites were separated and identified using a highly sensitive and selective high-performance liquid chromatography coupled with diode array detection/quadrupole tandem time-of-flight mass spectrometry (HPLC-DAD-Q-TOF-MS/MS)...
December 7, 2017: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/29245076/dentritic-platinum-palladium-palladium-core-shell-nanocrystals-reduced-graphene-oxide-one-pot-synthesis-and-excellent-electrocatalytic-performances
#3
Dong-Ning Li, Ai-Jun Wang, Jie Wei, Qian-Li Zhang, Jiu-Ju Feng
Herein, we developed a facile one-pot co-reduction method to fabricate highly dentritic platinum-palladium/palladium core-shell nanocrystals on reduced graphene oxide (PtPd@Pd NCs/rGO), where poly-l-lysine (PLL) worked as the eco-friendly structure director and stabilizer. The nanocomposite was mainly characterized by microscopic analysis, X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and thermogravimetric analysis (TGA), along with the discussion of the formation mechanism. The synthesized PtPd@Pd NCs/rGO have the enlarged electrochemically active surface area (ECSA) of 51...
December 2, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/29245043/participation-and-needs-of-children-with-developmental-coordination-disorder-at-home-and-in-the-community-perceptions-of-children-and-parents
#4
Emmanuelle Jasmin, Sylvie Tétreault, Nadine Larivière, Jacques Joly
BACKGROUND: The existing literature provides only a partial understanding of the viewpoints of elementary school-aged children with developmental coordination disorder (DCD) regarding their participation and needs. In order to plan and develop health and social services driven by a personalized approach, it is essential to further document their perceptions with those of their parents. AIMS: The aim of the study was to explore the participation and needs of school-aged children with DCD at home and in the community, as perceived by children and parents...
December 12, 2017: Research in Developmental Disabilities
https://www.readbyqxmd.com/read/29245039/prenatal-arsenic-exposure-child-marriage-and-pregnancy-weight-gain-associations-with-preterm-birth-in-bangladesh
#5
Mohammad L Rahman, Molly L Kile, Ema G Rodrigues, Linda Valeri, Anita Raj, Maitreyi Mazumdar, Golam Mostofa, Quazi Quamruzzaman, Mahmudur Rahman, Russ Hauser, Andrea Baccarelli, Liming Liang, David C Christiani
BACKGROUND: Preterm birth is a disease of multifactorial etiologies that has environmental, social, and maternal health components. Individual studies have shown that exposure to arsenic contaminated drinking water, child marriage, and low maternal weight gain during pregnancy contribute to preterm birth. These factors are highly prevalent and often co-exist in Bangladesh, a country in South Asia with one of the world's highest prevalences of preterm birth. OBJECTIVE: To evaluate the individual and interactive effects of prenatal arsenic exposure, child marriage, and pregnancy weight gain on preterm birth in a prospective birth cohort in Bangladesh...
December 12, 2017: Environment International
https://www.readbyqxmd.com/read/29244954/single-atomic-layer-ferroelectric-on-silicon
#6
Mehmet Dogan, Stephanie Fernandez-Pena, Lior Kornblum, Yichen Jia, Divine Kumah, James Reiner, Zoran Krivokapic, Alexie M Kolpak, Sohrab Ismail-Beigi, Charles Ahn, Frederick Walker
A single atomic layer of ZrO2 exhibits ferroelectric switching behavior when grown with an atomically abrupt interface on silicon. Hysteresis in capacitance-voltage measurements of a ZrO2 gate stack demonstrates that a reversible polarization of the ZrO2 interface structure couples to the carriers in the silicon. First-principles computations confirm the existence of multiple stable polarization states and the energy shift in the semiconductor electron states that result from switching between these states...
December 15, 2017: Nano Letters
https://www.readbyqxmd.com/read/29244952/metabolic-responses-of-mytilus-galloprovincialis-to-fullerenes-in-mesocosms-exposure-experiments
#7
Josep Sanchís, Marta Llorca, Mar Olmos, Gabriella Francesca Schirinzi, Cristina Bosch-Orea, Esteban Abad, Damia Barcelo, Marinella Farre
In this study, Mediterranean mussels (Mytilus galloprovincialis) were exposed through the diet to fullerene soot, at three concentrations in parallel to a control group. Their metabolomics response was assessed by high-performance liquid chromatography coupled to high-resolution mass spectrometry (HPLC-HRMS). The experiments were conducted in marine mesocosms, during 35 days (7 days of acclimatization, 21 days of exposure and 7 seven days of depuration). Real conditions were emulated in terms of physicochemical conditions of the habitat...
December 15, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/29244902/feasibility-of-predicting-tumor-motion-using-online-data-acquired-during-treatment-and-a-generalized-neural-network-optimized-with-offline-patient-tumor-trajectories
#8
Troy Teo, Syed Bilal Ahmed, Nadia Alayoubi, Neil Bruce, Ethan Lyn, Stephen Pistorius
PURPOSE: The accurate prediction of intra-fraction lung tumor motion is required to compensate for system latency in image-guided adaptive radiotherapy systems. The goal of this study was to identify an optimal prediction model that has a short learning period so that prediction and adaptation can commence soon after treatment begins, and requires minimal re-optimization for individual patients. Specifically, the feasibility of predicting tumor position using a combination of a generalized (i...
December 15, 2017: Medical Physics
https://www.readbyqxmd.com/read/29244788/dual-modulation-of-human-hepatic-zonation-via-canonical-and-non-canonical-wnt-pathways
#9
Laura McEnerney, Kara Duncan, Bo-Ram Bang, Sandra Elmasry, Meng Li, Toshio Miki, Sadeesh K Ramakrishnan, Yatrik M Shah, Takeshi Saito
The hepatic lobule is divided into three zones along the portal-central vein axis. Hepatocytes within each zone exhibit a distinctive gene expression profile that coordinates their metabolic compartmentalization. The zone-dependent heterogeneity of hepatocytes has been hypothesized to result from the differential degree of exposure to oxygen, nutrition and gut-derived toxins. In addition, the gradient of Wnt signaling that increases towards the central vein seen in rodent models is believed to play a critical role in shaping zonation...
December 15, 2017: Experimental & Molecular Medicine
https://www.readbyqxmd.com/read/29244783/using-a-commonly-down-regulated-cytomegalovirus-cmv-promoter-for-high-level-expression-of-ectopic-gene-in-a-human-b-lymphoma-cell-line
#10
Xiaojun Yu, Wei Geng, Hongchuan Zhao, Guobin Wang, Yijun Zhao, Zhe Zhu, Xiaoping Geng
BACKGROUND Vectors are widely used to drive gene expression using a promoter. However, not all promoters are able to drive ectopic gene expression efficiently, including CMV promoter. Here, we report our data using CMV promoter for high-level gene expression in a B lymphoma cell line DG75. MATERIAL AND METHODS A plasmid (pcDNA3.1(+)) containing the CD21 gene driven under CMV promoter was constructed. The plasmid was stably transfected into a human B lymphoma cell line DG75 for cellular surface CD21 expression, and flow cytometry was used to monitor CD21 expression...
December 15, 2017: Medical Science Monitor: International Medical Journal of Experimental and Clinical Research
https://www.readbyqxmd.com/read/29244738/design-of-an-air-pollution-monitoring-campaign-in-beijing-for-application-to-cohort-health-studies
#11
REVIEW
Sverre Vedal, Bin Han, Jia Xu, Adam Szpiro, Zhipeng Bai
No cohort studies in China on the health effects of long-term air pollution exposure have employed exposure estimates at the fine spatial scales desirable for cohort studies with individual-level health outcome data. Here we assess an array of modern air pollution exposure estimation approaches for assigning within-city exposure estimates in Beijing for individual pollutants and pollutant sources to individual members of a cohort. Issues considered in selecting specific monitoring data or new monitoring campaigns include: needed spatial resolution, exposure measurement error and its impact on health effect estimates, spatial alignment and compatibility with the cohort, and feasibility and expense...
December 15, 2017: International Journal of Environmental Research and Public Health
https://www.readbyqxmd.com/read/29244640/cross-frequency-phase-amplitude-coupling-as-a-mechanism-for-temporal-orienting-of-attention-in-childhood
#12
Giovanni Mento, Duncan E Astle, Gaia Scerif
Temporal orienting of attention operates by biasing the allocation of cognitive and motor resources in specific moments in time, resulting in the improved processing of information from expected compared with unexpected targets. Recent findings have shown that temporal orienting operates relatively early across development, suggesting that this attentional mechanism plays a core role for human cognition. However, the exact neurophysiological mechanisms allowing children to attune their attention over time are not well understood...
December 15, 2017: Journal of Cognitive Neuroscience
https://www.readbyqxmd.com/read/29244638/memory-contextualization-the-role-of-prefrontal-cortex-in-functional-integration-across-item-and-context-representational-regions
#13
Wei Zhang, Vanessa A van Ast, Floris Klumpers, Karin Roelofs, Erno J Hermans
Memory recall is facilitated when retrieval occurs in the original encoding context. This context dependency effect likely results from the automatic binding of central elements of an experience with contextual features (i.e., memory "contextualization") during encoding. However, despite a vast body of research investigating the neural correlates of explicit associative memory, the neural interactions during encoding that predict implicit context-dependent memory remain unknown. Twenty-six participants underwent fMRI during encoding of salient stimuli (faces), which were overlaid onto unique background images (contexts)...
December 15, 2017: Journal of Cognitive Neuroscience
https://www.readbyqxmd.com/read/29244518/differential-wavevector-distribution-of-surface-enhanced-raman-scattering-and-fluorescence-in-a-film-coupled-plasmonic-nanowire-cavity
#14
Adarsh Vasista, Harshvardhan Jog, Tal Heilpern, Matthew E Sykes, Sunny Tiwari, Deepak Kumar Sharma, Shailendra Kumar Chaubey, Gary P Wiederrecht, Stephen K Gray, G V Pavan Kumar
We report on the experimental observation of differential wavevector distribution of surface enhanced Raman scattering (SERS) and fluorescence from dye molecules confined to a gap between plasmonic silver nanowire and a thin, gold mirror. The fluorescence was mainly confined to higher values of in-plane wavevectors, whereas SERS signal was uniformly distributed along all the wavevectors. The optical energy-momentum spectra from the distal end of the nanowire revealed strong polarisation dependence of this differentiation...
December 15, 2017: Nano Letters
https://www.readbyqxmd.com/read/29244512/cuh-catalyzed-asymmetric-intramolecular-reductive-coupling-of-allenes-to-enones
#15
Yun-Xuan Tan, Xiao-Qi Tang, Ping Liu, De-Shen Kong, Ya-Li Chen, Ping Tian, Guo-Qiang Lin
The CuH-catalyzed asymmetric intramolecular reductive coupling of allenes to enones is successfully realized, providing cis-hydrobenzofurans with promising yields and excellent enantioselectivities. Such brilliant enantioselectivities are partially contributed by CuH-catalyzed favorable kinetic resolution of the cyclization products. This protocol tolerates a broad range of functional groups, allowing for further construction of tricyclic and bridged-ring structures. Moreover, the meta-chiral functionalization of 4-substituted phenol and asymmetric dearomatization modification of phenol-contained bioactive molecules are also described...
December 15, 2017: Organic Letters
https://www.readbyqxmd.com/read/29244500/corrected-polarizable-embedding-improving-the-induction-contribution-to-perichromism-for-linear-response-theory
#16
Heiner Schröder, Tobias Schwabe
An extension of the Polarizable Embedding (PE) approach for the computation of perichromatic shifts within linear response theory, termed corrected PE, is presented. It covers the change in induction effects in addition to contributions from electrostatics and non-resonant excitonic coupling and thereby presents a combination of the corrected Linear Response and the PE method. Using this method, we analyzed the individual contributions for six different excitations from four molecules in different solvents to clarify the question, which effects should be accounted for by a polarizable solvation model...
December 15, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29244497/semiclassical-path-integral-calculation-of-nonlinear-optical-spectroscopy
#17
Justin Provazza, Francesco Segatta, Marco Garavelli, David F Coker
Computation of nonlinear optical response functions allows for an in-depth connection between theory and experiment. Experimentally recorded spectra provide a high density of information, but to objectively disentangle overlapping signals and to reach a detailed and reliable understanding of the system dynamics, measurements must be integrated with theoretical approaches. Here, we present a new, highly accurate and efficient trajectory based semiclassical path integral method for computing higher-order nonlinear optical response functions for non-Markovian open quantum systems...
December 15, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29244482/two-dimensional-polymer-synthesized-via-solid-state-polymerization-for-high-performance-supercapacitors
#18
Wei Liu, Mani Ulaganathan, Ibrahim Abdelwahab, Xin Luo, Zhongxin Chen, Sherman Jun Rong Tan, Xiaowei Wang, Yanpeng Liu, Dechao Geng, Yang Bao, Jianyi Chen, Kian Ping Loh
Two-dimensional (2-D) polymer has properties that are attractive for energy storage applications because of its combination of heteroatoms, porosities and layered structure, which provides redox chemistry and ion diffusion routes through the 2-D planes and 1-D channels. Here, conjugated aromatic polymers (CAPs) were synthesized in quantitative yield via solid-state polymerization of phenazine-based precursor crystals. By choosing flat molecules (2-TBTBP and 3-TBQP) with different positions of bromine substituents on a phenazine-derived scaffold, C-C cross coupling was induced following thermal debromination...
December 15, 2017: ACS Nano
https://www.readbyqxmd.com/read/29244223/fixed-bearing-medial-unicompartmental-knee-arthroplasty-restores-neither-the-medial-pivoting-behavior-nor-the-ligament-forces-of-the-intact-knee-in-passive-flexion
#19
Mohammad Kia, Lucian C Warth, Joseph D Lipman, Timothy M Wright, Geoffrey H Westrich, Michael B Cross, David J Mayman, Andrew D Pearle, Carl W Imhauser
Medial unicompartmental knee arthroplasty (UKA) is an accepted treatment for isolated medial osteoarthritis. However, using an improper thickness for the tibial component may contribute to early failure of the prosthesis or disease progression in the unreplaced lateral compartment. Little is known of the effect of insert thickness on both knee kinematics and ligament forces. Therefore, a computational model of the tibiofemoral joint was used to determine how non-conforming, fixed bearing medial UKA affects tibiofemoral kinematics and tension in the medial collateral ligament (MCL) and the anterior cruciate ligament (ACL) during passive knee flexion...
December 15, 2017: Journal of Orthopaedic Research: Official Publication of the Orthopaedic Research Society
https://www.readbyqxmd.com/read/29244082/quantitation-of-cocaine-and-metabolites-phencyclidine-butalbital-and-phenobarbital-in-meconium-by-liquid-chromatography-tandem-mass-spectrometry
#20
Triniti L Scroggin, Gwendolyn A McMillin
In this study, a quantitative polarity switching liquid chromatography coupled with a tandem mass spectrometer (LC-MS/MS) method was developed to detect and quantify cocaine and metabolites (cocaethylene, benzoylecgonine and meta-hydroxybenzoylecgonine), phencyclidine (PCP) and barbiturates (phenobarbital and butalbital) in meconium. Accuracy and precision samples at 0.0125% and 75% of the upper limit of quantitation (ULOQ) were analyzed in triplicate over 5 days with accuracy above 84% and average %CV values below 11%...
December 13, 2017: Journal of Analytical Toxicology
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