bluuebunny/crossref_metadata_2025_split huggingface dataset:
Structure‐Packing‐Property Correlation of Self‐Sorted Versus Interdigitated Assembly in TTF⋅TCNQ‐Based Charge‐Transport Materials
Authors: Niyas M. A. , Ramakrishnan Remya , Vijay Vishnu , Hariharan Mahesh 
Published: January 2018

AbstractAmong the various donor–acceptor (D‐A) charge‐transfer co‐crystals investigated in the past few decades, tetrathiafulvalene‐tetracyanoquinodimethane (F⋅Q, popularly known as TTF⋅TCNQ)‐based co‐crystals have fascinated materials chemists owing to their exceptional conducting and magnetic properties that arise from the packing in crystal structures. Here, crystallographic information files of eighteen F⋅Q‐based co‐crystals are extracted from the Cambridge Structural Database (CSD) and classified into Class 1 (D‐on‐D and A‐on‐A segregated stacks; F⋅Q, F1⋅Q‐F6⋅Q, and F⋅Q1), Class 2 (‐A‐D‐A‐D‐A‐D‐ mixed stacks; F6a⋅Q‐F11⋅Q and F⋅Q2), and Class 3 [‐A‐D‐A‐A‐D‐A‐; Class 3a (F12⋅Q and F13⋅Q) and ‐D‐D‐A‐A‐; Class 3b (F14⋅Q)] systems according to their packing modes. Hirshfeld surface analysis, PIXEL energy calculations, and quantum theory of atoms in molecules (QTAIM) analysis are performed on the selected multicomponent charge‐transfer crystals for the first time, in an attempt to explore the driving forces that give rise to different classes of 3 D crystal packing, which in turn mandates the expedient electronic properties exhibited by the investigated co‐crystals. PIXEL calculations reveal that the dispersion energy component makes the maximum contribution to the total lattice energy for most of the F⋅Q‐based co‐crystals under study. Although the Q‐on‐Q dimer is the energetically most favored dimer in F⋅Q, the substituents on F capable of forming hydrogen‐bonding, C⋅⋅⋅S, and other weak intermolecular interactions result in the greater stability of the F‐on‐F dimer for F1⋅Q‐F6⋅Q (except F2⋅Q). The C⋅⋅⋅S, Csp⋅⋅⋅S, S⋅⋅⋅N, and π⋅⋅⋅π interaction‐driven D‐on‐A dimer is found to be the most stable dimer of all the Class 2 co‐crystals. Band structure and density‐of‐state calculations of the representative co‐crystals in each class indicate different electronic structures according to the packing arrangement. F⋅Q and F6⋅Q with a high interaction of electronic orbitals between D‐on‐D and A‐on‐A in segregated stacks are found to be metal‐like (bandgap,Eg=0.003 eV) and metallic (overlapping bands in the Fermi level), respectively, whereas the polymorph of F6⋅Q belonging to Class 2 (F6a⋅Q) displays a semiconductor‐type band structure (Eg=0.053 eV). F12⋅Q of Class 3a exhibits a metal‐like band structure (Eg=0.001 eV). The fine tuning of chromophores with diverse functional substituents capable of triggering weak intermolecular interactions that give rise to the desired packing and charge‐transfer properties has the potential to open floodgates of opportunity for research in the chemistry of materials and fabrication of efficient electronic devices.
Chemistry of the 8‐Nitroguanine DNA Lesion: Reactivity, Labelling and Repair
Authors: Alexander Katie J. , McConville Matthew , Williams Kathryn R. , Luzyanin Konstantin V. , O'Neil Ian A. , Cosstick Richard 
Published: January 2018

AbstractThe 8‐nitroguanine lesion in DNA is increasingly associated with inflammation‐related carcinogenesis, whereas the same modification on guanosine 3′,5′‐cyclic monophosphate generates a second messenger in NO‐mediated signal transduction. Very little is known about the chemistry of 8‐nitroguanine nucleotides, despite the fact that their biological effects are closely linked to their chemical properties. To this end, a selection of chemical reactions have been performed on 8‐nitroguanine nucleosides and oligodeoxynucleotides. Reactions with alkylating reagents reveal how the 8‐nitro substituent affects the reactivity of the purine ring, by significantly decreasing the reactivity of the N2 position, whilst the relative reactivity at N1 appears to be enhanced. Interestingly, the displacement of the nitro group with thiols results in an efficient and specific method of labelling this lesion and is demonstrated in oligodeoxynucleotides. Additionally, the repair of this lesion is also shown to be a chemically feasible reaction through a reductive denitration with a hydride source.
Grain Size Modulation and Interfacial Engineering of CH3NH3PbBr3 Emitter Films through Incorporation of Tetraethylammonium Bromide
Authors: Jamaludin Nur Fadilah , Yantara Natalia , Ng Yan Fong , Li Mingjie , Goh Teck Wee , Thirumal Krishnamoorthy , Sum Tze Chien , Mathews Nripan , Soci Cesare , Mhaisalkar Subodh 
Published: January 2018

AbstractMetal halide perovskites have demonstrated breakthrough performances as absorber and emitter materials for photovoltaic and display applications respectively. However, despite the low manufacturing cost associated with solution‐based processing, the propensity for defect formation with this technique has led to an increasing need for defect passivation. Here, we present an inexpensive and facile method to remedy surface defects through a postdeposition treatment process using branched alkylammonium cation species. The simultaneous realignment of interfacial energy levels upon incorporation of tetraethylammonium bromide onto the surface of CH3NH3PbBr3 films contributes favorably toward the enhancement in overall light‐emitting diode characteristics, achieving maximum luminance, current efficiency, and external quantum efficiency values of 11 000 cd m−2, 0.68 cd A−1, and 0.16 %, respectively.
Clinical characteristics of type 2 diabetes patients with discordance between HbA1c and fasting plasma glucose in the real world: An analysis of the ORBIT study
Authors: Shu Hua , Lu Juming , Zhang Puhong , Zhu Dongshan , Li Xian , Ji Jiachao , Zhao Fang , Ji Linong 
Published: January 2018

AbstractBackgroundWe aimed to determine the clinical characteristics of type 2 diabetes patients on basal insulin therapy with inadequate glucose control due to discordance between glycated haemoglobin (HbA1c) and fasting plasma glucose (FPG) in the real world.MethodsThis was a retrospective analysis of data from the ORBIT study in China. Clinical characteristics of patients with discordance between HbA1c and FPG at baseline and at the end of 6 months of follow‐up were analysed using multinomial logistic regression in 4 study groups divided by HbA1c and FPG.ResultsOverall, of 6721 patients initiated on basal insulin, 853 achieved HbA1c < 7% but FPG ≥ 7 mmol/L (group 2), while 997 had FPG < 7 mmol/L but HbA1c ≥ 7% (group 3) at the end of follow‐up. Patients in group 3 had a longer duration of type 2 diabetes compared with those in group 2 (7.22 ± 5.30 vs 6.00 ± 4.80 y, P < .05). Patients on glargine (32.90%) or detemir (36.88%) treatment accounted for a higher proportion of patients with both HbA1c and FPG controlled than those on neutral protamine Hagedorn therapy (23.45%; P < .05). Per the multinomial logistic analysis, higher frequency of self‐monitoring of blood glucose (SMBG) and use of glargine or detemir therapy were significantly inversely associated with risk of discordance between HbA1c and FPG, while dose of insulin was a risk factor for discordance at the end of follow‐up (all P < .05).ConclusionsPatients treated with insulin analogues (glargine or detemir), instead of neutral protamine Hagedorn, and with more frequent SMBG are more likely to exhibit concordance between HbA1c and FPG.
Complex demographic heterogeneity from anthropogenic impacts in a coastal marine predator
Authors: Oro Daniel , Álvarez David , Velando Alberto 
Published: January 2018

AbstractEnvironmental drivers, including anthropogenic impacts, affect vital rates of organisms. Nevertheless, the influence of these drivers may depend on the physical features of the habitat and how they affect life history strategies depending on individual covariates such as age and sex. Here, the long‐term monitoring (1994–2014) of marked European Shags in eight colonies in two regions with different ecological features, such as foraging habitat, allowed us to test several biological hypotheses about how survival changes by age and sex in each region by means of multi‐event capture–recapture modeling. Impacts included fishing practices and bycatch, invasive introduced carnivores and the severe Prestige oil spill. Adult survival was constant but, unexpectedly, it was different between sexes. This difference was opposite in each region. The impact of the oil spill on survival was important only for adults (especially for females) in one region and lasted a single year. Juvenile survival was time dependent but this variability was not synchronized between regions, suggesting a strong signal of regional environmental variability. Mortality due to bycatch was also different between sex, age and region. Interestingly the results showed that the size of the fishing fleet is not necessarily a good proxy for assessing the impact of bycatch mortality, which may be more dependent on the fishing grounds and the fishing gears employed in each season of the year. Anthropogenic impacts affected survival differently by age and sex, which was expected for a long‐lived organism with sexual size dimorphism. Strikingly, these differences varied depending on the region, indicating that habitat heterogeneity is demographically important to how environmental variability (including anthropogenic impacts) and resilience influence population dynamics.
Online Parameter Estimation for Lithium‐Ion Battery by Using Adaptive Observer for Fractional‐Order System
Authors: TAKAMATSU TAKAHIRO , OHMORI HIROMITSU 
Published: January 2018

SUMMARYDue to the prevalence of Li‐ion battery, the importance of the battery management system (BMS) is increasing. BMS is the system for managing the operation of batteries and monitoring their state of health. By using the observer containing parameter estimator for analyzing the equivalent circuit model of batteries, the online diagnosis of the batteries becomes possible. However, the Li‐ion battery has complicated dynamics derived from the Warburg impedance, which described the diffusion phenomena of the Li‐ion. Applying fractional calculus to the expression of the system, the dynamics of Warburg impedance can be described simply. By designing the adaptive observer which can treat the system described as fractional‐order system, it is expected to become possible to identify equivalent circuit containing Warburg element online without approximation. In this paper, we designed the Kreisselmeier‐type adaptive observer for the linear fractional‐order system. Then, we applied the proposed observer to the half‐cell of the lithium‐ion battery modeled by Randles circuit under semi‐infinite linear diffusion, and confirm the effectiveness of proposed adaptive observer by numerical simulation.
Can ground densification improve seismic performance of the soil‐foundation‐structure system on liquefiable soils?
Authors: Olarte Juan , Dashti Shideh , Liel Abbie B. 
Published: January 2018

SummaryOver the past few decades, soil densification has been widely employed to reduce the liquefaction hazard or consequences on structures. The decision to mitigate and the design of densification specifications are typically based on procedures that assume free‐field conditions or experience. As a result, the influence of ground densification on the performance of structures and the key mechanisms of soil‐structure interaction remains poorly understood. This paper presents results of four centrifuge tests to evaluate the performance of 3‐ and 9‐story, potentially inelastic structures on liquefiable ground with and without densification. Densification was shown to generally reduce the net excess pore pressures and foundation permanent settlements (although not necessarily to acceptable levels), while amplifying the accelerations on the foundation. The influence of these demands on the performance of the foundation and superstructure depended on the structure's strength and dynamic properties, as well as ground motion characteristics. In addition, densification tended to amplify the moment demand at the beam and column connections, which increased permanent flexural deformations and P‐Δ effects (particularly on the heavier and weaker structure) that could have an adverse effect on foundation rotation. The experimental results presented aim to provide insight into the potential tradeoffs of ground densification, which may reduce foundation permanent settlement, but amplify shaking intensity that can result in larger foundation rotation, flexural drifts, and damage to the superstructure, if not considered in design. These considerations are important for developing performance‐based strategies to design mitigation techniques that improve performance of the soil‐foundation‐structure system in a holistic manner.
Filtering action of embedded massive foundations: New analytical expressions and evidence from 2 instrumented buildings
Authors: Conti Riccardo , Morigi Marco , Rovithis Emmanouil , Theodoulidis Nikos , Karakostas Christos 
Published: January 2018

SummaryThis paper deals with the effect of the foundation mass on the filtering action exerted by embedded foundations. The system under examination comprises a rigid rectangular foundation embedded in a homogeneous isotropic viscoelastic half‐space under harmonic shear waves propagating vertically. The problem is addressed both theoretically and numerically by means of a hybrid approach, where the foundation mass is explicitly included in the kinematic interaction between the foundation and the surrounding soil, thus referring to a “quasi‐kinematic” interaction problem. Based on the results of an extensive parametric study, it is shown that the filtering problem depends essentially on three dimensionless parameters, i.e.: the dimensionless frequency of the input motion, the foundation width‐to‐embedment depth ratio, and the foundation‐to‐soil mass density ratio. In complements to the translational and rotational kinematic interaction factors that are commonly adopted to quantify the filtering effect of rigid massless foundations on the free‐field motion, an additional kinematic interaction factor is introduced, referring to the horizontal motion at the top of a rigid massive foundation. New analytical expressions for the above kinematic interaction factors are proposed and compared with foundation‐to‐free‐field transfer functions computed from available earthquake recordings on two instrumented buildings in LA (California) and Thessaloniki (Greece). Results indicate that the foundation mass can have a strong beneficial effect on the filtering action with increasing foundation‐to‐soil mass density and foundation width‐to‐embedment depth ratios.
Influence of dilution water ionic composition on acute major ion toxicity to the mayfly Neocloeon triangulifer
Authors: Soucek David J. , Mount David R. , Dickinson Amy , Hockett J. Russell 
Published: January 2018

Abstract

Field and laboratory studies have shown that mayflies (Ephemeroptera) tend to be relatively sensitive to elevated major ion concentrations, but little is known about how ionic composition influences these responses. The present study evaluated the acute toxicity of major ion salts to the mayfly Neocloeon triangulifer over a range of background water quality conditions. The mayfly was particularly sensitive to Na2SO4, with the median lethal concentration (LC50) of 1338 mg SO4/L being lower than LC50s reported for 7 other species at that hardness. Increasing hardness of the dilution water from 30 to 150 mg/L (as CaCO3) resulted in doubling of LC50s for sodium salts, and an approximately 1.5-fold increase in LC50 for MgSO4. Potassium salt toxicity was not strongly influenced by hardness, consistent with findings for other species. When hardness was held constant but the Ca to Mg ratio was manipulated, the ameliorative effect on Na2SO4 and NaCl did not appear as strong as when hardness was varied; but for MgSO4 the amelioration relative to Ca activity was similar between the 2 experiments. The toxicity of K salts to N. triangulifer was similar to Na salts on a millimolar basis, which contrasts with several other species for which K salts have been much more toxic. In addition, the toxicity of KCl to N. triangulifer was not notably affected by Na concentration, as has been shown for Ceriodaphnia dubia. Finally, plotting LC50s in terms of ion activity (Cl, SO4, Na, Mg, or K) over the range of Ca activities in dilution water resulted in significant positive relationships, with comparable slopes to those previously observed for C. dubia over the same range of Ca activities. Environ Toxicol Chem 2018;37:1330–1339. © 2018 SETAC
Neural correlates of subjective CS/UCS association in appetitive conditioning
Authors: Tapia León Isabell , Kruse Onno , Stalder Tobias , Stark Rudolf , Klucken Tim 
Published: January 2018

AbstractExplicit knowledge of conditioned stimulus (CS)/unconditioned stimulus (UCS) associations is proposed as important factor in classical conditioning. However, while previous studies have focused on its roles in fear conditioning, it has been neglected in the context of appetitive conditioning. The present functional magnetic resonance study aimed to investigate neural activation and functional connectivity linked to subjective CS/UCS association in appetitive conditioning. In total, 85 subjects participated in an appetitive acquisition procedure in which a neutral stimulus (CS+) was paired with a monetary reward, while another neutral stimulus (CS‐) was never paired with the reward. Directly afterwards, subjective CS/UCS association was assessed by measuring the extent to which the CS+ was thought to be associated with the UCS compared to the CS‐. Close relationships were established between subjective CS/UCS association and activations in the primary visual cortex (V1) during the early phase of conditioning and in the striatum during the late conditioning phase. In addition, we observed inverse relationships between subjective CS/UCS association and both V1/ventromedial prefrontal cortex (vmPFC) and striatal/vmPFC connectivity. The results suggest the involvement of decoupling vmPFC connectivity in reward learning in general and the roles of attentional processes in the formation of the subjective CS/UCS association during the early phase and reward prediction during the late phase of appetitive conditioning.
Development of a tool for the evaluation of obesity prevention partnerships
Authors: Indig Devon , Grunseit Anne , Greig Alexandra , Lilley Helen , Bauman Adrian 
Published: January 2018

AbstractIssue addressedWorking in partnership is advocated as a necessary process to achieve shared goals in complex policy areas, yet little effort is dedicated to evaluating how well partnerships are functioning. This study describes the development and psychometric properties of a partnership assessment tool and illustrates its use in an obesity prevention partnership.MethodsA literature scoping review was conducted on existing partnership assessment tools and used to develop a new tool, which was tested using the ACT whole‐of‐government Healthy Weight Initiative at two timepoints. The psychometric properties of the tool were evaluated using principal component analysis and Cronbach's alpha for internal consistency of domain subscales.ResultsThe review identified 11 partnership assessment tools, from which we identified five domains of partnership to develop the new tool. Factor analysis showed each domain yielded a single subscale. Cronbach's alpha for each of the domain subscales ranged between 0.88 and 0.94 at Timepoint 1 and 0.90 and 0.95 at Timepoint 2 demonstrating very high internal consistency. All subscales demonstrated high correlation with an overall partnership rating, good internal consistency and concordance with issues raised in open‐ended questions.ConclusionThis paper describes the development and implementation of a tool to evaluate partnership functioning, which was found to have high internal consistency and reliability.So what?With increasing emphasis on working in partnership, using partnership assessment tools can provide useful evidence to assess whether partnerships are a successful strategy in complex programs evaluation.
Validation of a Novel Scoring System for Changes in Skeletal Manifestations of Hypophosphatasia in Newborns, Infants, and Children: The Radiographic Global Impression of Change Scale
Authors: Whyte Michael P , Fujita Kenji P , Moseley Scott , Thompson David D , McAlister William H 
Published: January 2018

ABSTRACT

Hypophosphatasia (HPP) is the heritable metabolic disease characterized by impaired skeletal mineralization due to low activity of the tissue-nonspecific isoenzyme of alkaline phosphatase. Although HPP during growth often manifests with distinctive radiographic skeletal features, no validated method was available to quantify them, including changes over time. We created the Radiographic Global Impression of Change (RGI-C) scale to assess changes in the skeletal burden of pediatric HPP. Site-specific pairs of radiographs of newborns, infants, and children with HPP from three clinical studies of asfotase alfa, an enzyme replacement therapy for HPP, were obtained at baseline and during treatment. Each pair was scored by three pediatric radiologists (“raters”), with nine raters across the three studies. Intrarater and interrater agreement was determined by weighted Kappa coefficients. Interrater reliability was assessed using intraclass correlation coefficients (ICCs) and by two-way random effects analysis of variance (ANOVA) and a mixed-model repeated measures ANOVA. Pearson correlation coefficients evaluated relationships of the RGI-C to the Rickets Severity Scale (RSS), Pediatric Outcomes Data Collection Instrument Global Function Parent Normative Score, Childhood Health Assessment Questionnaire Disability Index, 6-Minute Walk Test percent predicted, and Z-score for height in patients aged 6 to 12 years at baseline. Eighty-nine percent (8/9) of raters showed substantial or almost perfect intrarater agreement of sequential RGI-C scores (weighted Kappa coefficients, 0.72 to 0.93) and moderate or substantial interrater agreement (weighted Kappa coefficients, 0.53 to 0.71) in patients aged 0 to 12 years at baseline. Moderate-to-good interrater reliability was observed (ICC, 0.57 to 0.65). RGI-C scores were significantly (p ≤ 0.0065) correlated with the RSS and with measures of global function, disability, endurance, and growth in the patients aged 6 to 12 years at baseline. Thus, the RGI-C is valid and reliable for detecting clinically important changes in skeletal manifestations of severe HPP in newborns, infants, and children, including during asfotase alfa treatment. © 2018 The Authors. Journal of Bone and Mineral Research Published by Wiley Periodicals Inc.