bluuebunny/crossref_metadata_2025_split huggingface dataset:
Multipurpose Energetic Materials by Shuffling Nitro Groups on a 3,3′‐Bipyrazole Moiety
Authors: Kumar Dheeraj , Tang Yongxing , He Chunlin , Imler Gregory H. , Parrish Damon A. , Shreeve Jean'ne M. 
Published: September 2018

AbstractA family of 3,3′‐bipyrazole‐based energetic compounds having C‐NO2/N‐NO2 functionalities was synthesized by using various nitrating conditions. These nitro derivatives of bipyrazole are significantly more dense and energetic compared to the corresponding nitropyrazole analogues while maintaining the desired thermal stability and sensitivity. Depending on the number and nature of energetic nitro groups (C‐NO2/N‐NO2), different classes of energetic materials, such as green primary explosives, high‐performance secondary explosives and heat‐resistant explosives, were obtained. All the compounds were thoroughly characterized by IR, NMR [1H, 13C{1H}, 15N], elemental analysis, and differential scanning calorimetry (DSC). Four were also structurally characterized with single‐crystal X‐ray diffraction studies. Heats of formation and detonation performance were calculated using Gaussian 03 and EXPLO5 v6.01 programs, respectively.
Rare‐Earth Cyclobutadienyl Sandwich Complexes: Synthesis, Structure and Dynamic Magnetic Properties
Authors: Day Benjamin M. , Guo Fu‐Sheng , Giblin Sean R. , Sekiguchi Akira , Mansikkamäki Akseli , Layfield Richard A. 
Published: September 2018

AbstractThe potassium cyclobutadienyl [K2{η4‐C4(SiMe3)4}] (1) reacts with MCl3(THF)3.5 (M=Y, Dy) to give the first rare‐earth cyclobutadienyl complexes, that is, the complex anions [M{η4‐C4(SiMe3)4}{η4‐C4(SiMe3)3‐κ‐(CH2SiMe2}]2−, (2M), as their dipotassium salts. The tuck‐in alkyl ligand in 2M is thought to form through deprotonation of the “squarocene” complexes [M{η4‐C4(SiMe3)4}2]− by 1. Complex 2Dy is a single‐molecule magnet, but with prominent quantum tunneling. An anisotropy barrier of 323(22) cm−1 was determined for 2Dy in an applied field of 1 kOe, and magnetic hysteresis loops were observed up to 7 K.
The PRISM intervention for adolescents and young adults with cancer: Paying attention to the patient as a whole person
Authors: Mack Jennifer W. 
Published: September 2018

The Promoting Resilience in Stress Management intervention brings welcome news to adolescents and young adults with cancer, with an increase in resilience, improved cancer‐related quality of life, and decreased overall distress among patients who participated in the intervention in comparison with controls. As the investigators think about their next steps, consideration of how best to expand this intervention to underserved populations should be a priority.See also pages 3911‐20.
Non‐Perovskite Hybrid Material, Imidazolium Lead Iodide, with Enhanced Stability
Authors: Seth Charu , Khushalani Deepa 
Published: September 2018

AbstractA systematic study of a new hybrid organic‐inorganic material where the cation has been replaced with imidazolium is presented. Imidazolium lead iodide (ImPI) shares the same stoichiometry of ABX3 as a perovskite, however, it has a hexagonal structure. This material shows a vastly improved thermal stability as compared to the more popular hybrid perovskite, methyl ammonium lead iodide (MAPI). ImPI also exhibits a dramatic phase stability as compared to MAPI as demonstrated by the variable temperature XRD data (both low temperature and high temperature). In addition to the enhanced thermal robustness, ImPI shows three times better stability than MAPI under ambient conditions. The stability can be attributed to better packing efficiency of the ImPI lattice which in turn depends on the symmetrical and bulkier organic cation, imidazolium. Optoelectronic measurements were also performed and specifically, unlike for MAPI, photoluminescence measurements of ImPI showcased a broad emission over a range of 500 nm to 900 nm which could be attributed to the presence of self‐trapped excitons and as such this broad emission holds promise for light emitting device applications.
Relative and Absolute Bioavailability Study of Emicizumab to Bridge Drug Products and Subcutaneous Injection Sites in Healthy Volunteers
Authors: Kotani Naoki , Yoneyama Koichiro , Kawakami Nobuhiko , Shimuta Tohru , Fukase Hiroyuki , Kawanishi Takehiko 
Published: September 2018

AbstractEmicizumab (ACE910) is a bispecific antibody that is a novel, subcutaneously injectable treatment for patients with hemophilia A. This study assessed the relative bioavailability of emicizumab between old and new drug products (DPs) and among 3 commonly used subcutaneous injection sites (abdomen, upper arm, and thigh), together with its absolute bioavailability in healthy volunteers. Forty‐eight healthy volunteers were randomized into 4 groups to receive a single subcutaneous injection of 1 mg/kg with the old or new DP, and another 12 volunteers each received a single, 90‐minute, intravenous infusion of 0.25 mg/kg with the new DP. Similar pharmacokinetic profiles were observed between the DPs, with geometric mean ratios of 1.199 (90% confidence interval [CI] 1.060‐1.355) for the maximum plasma concentration and 1.083 (90% CI 0.920‐1.275) for area under the plasma concentration‐time curve extrapolated to infinity. The geometric mean ratios of maximum plasma concentration and area under the plasma concentration‐time curve extrapolated to infinity for upper arm versus abdomen were 0.823 (90% CI 0.718‐0.943) and 0.926 (90% CI 0.814‐1.053), respectively, and those for thigh versus abdomen were 1.168 (90% CI 1.030‐1.324) and 1.073 (90% CI 0.969‐1.189), respectively. Absolute bioavailability ranged from 80.4% to 93.1%. These results suggested that no emicizumab dose adjustment would be needed when switching the DPs or injecting to different sites interchangeably and that emicizumab injected subcutaneously is highly bioavailable.
Cover patches: A general feature extraction strategy for spoofing detection
Authors: Cai Guorong , Su Songzhi , Leng Chengcai , Wu Jipeng , Wu Yundong , Li Shaozi 
Published: September 2018

SummaryFace anti‐spoofing has attracted many attentions in security applications, such as mobile payment and entrance guard. Until now, face anti‐spoofing technique is still a challenging task. Mainstream image‐based spoofing algorithms usually use global motion or texture information to distinguish whether an input face is live or fake. However, the performance of these methods are sensitive in light changes, or images acquired from different sensors. The main reason is that spoofed face image always has slight different texture in local areas, such as landmark or salient region of face. To this end, this paper proposes a novel multi‐patches feature extraction strategy to detect spoofing. First, a set of patches with specific combination scheme is selected to cover the face image. Second, features such as hand‐crafted Gray Level Co‐occurrence Matrix (GLCM), Local Binary Patterns (LBP), or deep features are extracted from these patches. Third, all features are combined as the global descriptor of the face image, then fed into an SVM classifier to verify the anti‐spoofing detection. Experimental results show that the proposed strategy can effectively enhance the performance, concerning with the accuracy of spoofed face detection in four widely used anti‐spoofing databases.
A relative privacy model for effective privacy preservation in transactional data
Authors: Bewong Michael , Liu Jixue , Liu Lin , Li Jiuyong , Choo Kim‐Kwang Raymond 
Published: September 2018

SummaryData publishing is pivotal to advances in knowledge discovery. Nonetheless, such publishing may suffer from privacy disclosures. This is especially the case in transactional data such as web search and point of sales logs. The reason is that the current potent privacy preserving mechanisms mainly focus on relational data. In this work, we propose a new privacy metric for transactional data to prevent inference attacks by ensuring that the adversary learns no more about an intended victim than what is publicly available. We then propose a publication mechanism Anony, which satisfies our privacy metric without excessive loss of utility. Finally, we present an empirical evaluation of our method on three benchmark datasets, and the results show the effectiveness of our method.
Predicting the results of molecular specific hybridization using boosted tree algorithm
Authors: Zhu Weijun , Han Yingjie , Wu Huanmei , Liu Yang , Nan Xiaofei , Zhou Qinglei 
Published: September 2018

SummaryIn the field of bioinformatics and DNA computing, simulated hybridization experiments can replace real molecular hybridization experiments to some extent, avoiding some disadvantages of the actual experimental design. However, the core techniques, which are employed by the popular DNA simulation software, are limited to the exponential computational complexity of the combinatorial problems. As a result, it is impossible to decide whether a specific hybridization among complex DNA molecules is effective or not within acceptable time. To address this common problem, we hereby introduce a new method based on the machine learning technique. First, a sample set is employed to train the boosted tree algorithm, which resulted in a corresponding machine learning model. Second, this model is applied to predict the classification results of molecular hybridization for a given group of DNA molecular coding. The experiment results showed that the new method had an average accuracy level of 94.2% and an average efficiency level 90 839 times higher than that of the existing representative approaches. Especially for the case study in this paper, the efficiency of the new method is 235 000, 250 000, and 990 000 times higher than that of the three existing methods, respectively. These experimental results indicate that our new approach can quickly and accurately determine the biological effectiveness of molecular hybridization for a given DNA design.
Interaction of Non‐polarizable Cations with Azaborine Isomers and Their Mono‐Substituted Derivatives: Position, Induction, and Non‐Classical Effects Matter
Authors: Yourdkhani Sirous , Chojecki Michał , Korona Tatiana 
Published: September 2018

AbstractProgress in BN/CC isosterism has opened an overwhelming urge to find prospective applications of this class of materials. Herein, the interaction of three BN isosteres of benzene, i. e. 1,2‐, 1,3‐, 1,4‐azaborines and their mono‐substituted derivatives with Na+and Mg2+cations has been surveyed in light of symmetry‐adapted perturbation theory (SAPT) and interacting quantum atoms method (IQA). We have found that the orientation of the cations towards azaborines depends considerably on boron and nitrogen dispersion pattern. However, this tendency cannot be justified by electrostatics alone, without taking into account the induction as the major stabilizing factor, and Pauli repulsion, which effectively shapes the potential energy surface. Due to the significant role of induction, molecular electrostatic potentials (MEPs) can predict the interaction strength and anisotropy only if they are obtained from densities perturbed by the effective field of the cations.Through‐bondandthrough‐spaceeffects of the substituents strongly depend on their position in the ring, where the through‐bond effects are dominated by theinductivecontribution. The importance of the induction energy even at short distances, and of the non‐classical IQA component signify themulti‐center covalencycharacter of azaborine‐cation interactions. Therefore, a pure classical view on the interaction between the cation and compounds standing on the organic/inorganic border is to a large extent misleading.
Dimerization of Metallofullerenes to Obtain Materials with Enhanced Nonlinear Optical Properties
Authors: Jiang Yuhang , Wang Dongsheng , Xu Dan , Zhang Jinying , Wang Zhiyong 
Published: September 2018

AbstractIn this work, we theoretically designed a new class of fullerene derivatives, metallofullerene heterodimers, through cross dimerization of metallofullerene monomers Li@C60, Y@C82 and Y2@C80. The molecular structures, electronic structures, linear and nonlinear optical properties of the heterodimers were studied by using density functional theory calculations. We found that two fullerene cages are connected through a relatively weak carbon‐carbon single bond. Inter‐cage electron transfer takes place in the heterodimers because of the different electron accepting abilities of the metallofullerene moieties. The first hyperpolarizability of the metallofullerenes increases remarkably as a result of dimerization. Time‐dependent density functional theory calculations reveal that the enhanced first hyperpolarizability of the dimer is associated with charge‐transfer transitions. This study demonstrates that covalent dimerization is an efficient means to improve the nonlinear optical response of metallofullerenes.
Derealization and self‐harm strategies are used to regulate disgust, fear, and sadness in adult survivors of childhood sexual abuse
Authors: Bradley Aoife , Karatzias Thanos , Coyle Eimear 
Published: September 2018

AbstractEmotion regulation (ER) difficulties have been identified as an important target for clinical intervention in the treatment of post‐traumatic stress disorder (PTSD) symptoms in survivors of childhood sexual abuse (CSA). However, there is limited research regarding the use of specific strategies to regulate specific emotions following exposure to traumatic events. The aim of the current study was to investigate the indirect effects of four trauma‐related emotions (anger, sadness, disgust, and fear) on PTSD severity via two mediators: derealization and self‐harm. In particular, we tested that if the two hypothetical mediators operate sequentially, derealization precedes self‐harm and/or self‐harm precedes derealization. A predominate female clinical sample (N = 109) of CSA survivors completed measures of experience of emotions, ER, and post‐traumatic stress. Bivariate and serial mediation analyses were conducted to test the direct and indirect effects of trauma‐related emotions on PTSD severity. Serial mediation analyses indicated that there were significant total effects of all trauma‐related emotions on PTSD severity. Three trauma‐related emotions (sadness, disgust, and fear) were indirectly associated to PTSD severity via derealization and self‐harm and via self‐harm and derealization. Results indicate that difficulties in regulating the emotions of sadness, disgust, and fear may result in more severe derealization and self‐harm as coping strategies, which in turn lead to greater PTSD severity. The sequence of mediators does not hold great importance in these pathways. Overall, our findings suggest that therapeutically targeting derealization and self‐harm might enable the reduction of PTSD among CSA survivors.
Estimating environmental suitability
Authors: Drake John M. , Richards Robert L. 
Published: September 2018

AbstractMethods for modeling species’ distributions in nature are typically evaluated empirically with respect to data from observations of species occurrence and, occasionally, absence at surveyed locations. Such models are relatively “theory‐free.” In contrast, theories for explaining species’ distributions draw on concepts like fitness, niche, and environmental suitability. This paper proposes that environmental suitability be defined as the conditional probability of occurrence of a species given the state of the environment at a location. Any quantity that is proportional to this probability is a measure of relative suitability and the support of this probability is the niche. This formulation suggests new methods for presence‐background modeling of species distributions that unify statistical methodology with the conceptual framework of niche theory. One method, the plug‐and‐play approach, is introduced for the first time. Variations on the plug‐and‐play approach were studied with respect to their numerical performance on 106 species from an exhaustively sampled presence–absence survey of vegetation in the Canton of Vaud, Switzerland. Additionally, we looked at the robustness of these methods to the presence of irrelevant information and sample size. Although irrelevant variables eroded the predictive performance of all methods, these methods were found to be both numerically and statistically robust.
Effects of a companion dog on associations of danger and threat with oriental‐looking targets
Authors: Aydin Nilüfer , Gula Bartosz , Albrecht Julia , Obermeier Marcel , Lermer Eva , Pfundmair Michaela 
Published: September 2018

AbstractIn the current study we extend previous findings on the shooter bias toward targets with Arab ethnicity. In an adapted shooter task, we presented stereotypically oriental‐looking targets without explicit symbols of Islam (e.g., a turban) and additionally tested if presenting a “harmless” companion dog, together with Arab versus White targets, would affect the shooter bias. Participants responded faster and made fewer errors for armed Arab than for armed White targets. Moreover, compared to the “neutral” no dog condition, the presence of a dog triggered fewer false alarms for White than for Arab targets and slowed down (correct) responses in general. Implications and potential underlying mechanisms are discussed.
Application of capillary electrophoresis combined with conductometric and UV detection to monitor meteorite simulant bioleaching by Acidithiobacillus ferrooxidans
Authors: Gonçalves Silva Gabriel , Yamassaki de Almeida Eiji , Seber Pedro , Henrique Settanni Pedro , Pereira de Oliveira Aline , Ferreira Santos Mauro Sergio , Lucio do Lago Claudimir , Cieslarova Zuzana , Rodrigues Fabio 
Published: September 2018

AbstractThe importance of microorganisms and biotechnology in space exploration and future planets colonization has been discussed in the literature. Meteorites are interesting samples to study microbe–mineral interaction focused on space exploration. The chemolithotropic bacterium Acidithiobacillus ferrooxidans has been used as model to understand the iron and sulfur oxidation. In this work, capillary electrophoresis with capacitively coupled contactless conductivity detection and UV detection was used to monitor bacterial growth in a meteorite simulant by measuring the conversion of Fe2+ into Fe+3. The effect of Co2+ and Ni2+ (metals also found in meteorites) on the bacterial growth was also evaluated. The presented method allowed the analyses of all metals in a single run (less than 8 min). The background electrolyte was composted of 10 mmol/L α‐hydroxyisobutyric acid/Histidine. For comparison purpose, the samples were also analyzed by UV‐Vis spectrophotometry. The Fe2+ conversion into Fe3+ by A. ferrooxidans was observed up to 36 h with the growth rate constant of 0.19/h and 0.21/h in Tuovinen and Kelly (T&K) and in meteorite simulant media, respectively. The developed method presents favorable prospect to monitor the growth of other chemolithotropic microorganisms for biotechnology applications.
Open source capillary electrophoresis
Authors: Kubáň Petr , Foret František , Erny Guillaume 
Published: September 2018

AbstractOpen source paradigm is becoming widely accepted in scientific communities and open source hardware is finding its steady place in chemistry research. In this review article, we provide the reader with the most up‐to‐date information on open source hardware and software resources enabling the construction and utilization of an “open source capillary electrophoresis instrument”. While CE is still underused as a separation technique, it offers unique flexibility, low‐cost, and high efficiency and is particularly suitable for open source instrumental development. We overview the major parts of CE instruments, such as high voltage power supplies, detectors, data acquisition systems, and CE software resources with emphasis on availability of the open source information on the web and in the scientific literature. This review is the first of its kind, revealing accessible blueprints of most parts from which a fully functional open source CE system can be built. By collecting the extensive information on open source capillary electrophoresis in this review article, the authors aim at facilitating the dissemination of knowledge on CE within and outside the scientific community, fosters innovation and inspire other researchers to improve the shared CE blueprints.
Lacosamide at therapeutic concentrations induces histone hyperacetylation in vitro
Authors: Granit Avital , Tetro Nino , Shmuel Miri , Peretz Tamar , Eyal Sara 
Published: September 2018

SummaryInhibition of histone deacetylases (HDACs) and subsequent hyperacetylation of histone proteins lead to altered gene expression associated with therapeutic drug effects, but also with teratogenicity. The only US Food and Drug Administration (FDA)–approved antiepileptic drug that has been consistently shown to induce histone hyperacetylation is valproic acid. More recently, lacosamide was reported to interfere with histone modifications, but histone hyperacetylation was not demonstrated. In the current study we evaluated the effects of lacosamide on histone acetylation in vitro. MDA‐MB‐231 (triple‐negative breast cancer) cells and human placental BeWo cells were exposed for 16 hours to 5‐20 μg/ml (20‐80 μm) lacosamide. Histone acetylation was evaluated by western blot analysis. We additionally measured HDAC1 activity in the presence of lacosamide. At 5, 10, and 20 μg/ml, lacosamide enhanced histone acetylation in BeWo cells by 1.7‐fold (p > 0.05), 3.4‐fold (p < 0.05), and 3.0‐fold (p > 0.05), respectively. Histone H3 acetylation and total histones H3 and H4 levels were not significantly modified (p > 0.05). The magnitude of change in histone acetylation in MDA‐MB‐231 cells was smaller (p > 0.05). In contrast to valproic acid, lacosamide did not inhibit HDAC1. Our findings suggest that the effects of lacosamide on gene expression, and the related potential antitumor activity and teratogenicity, may differ from those of valproic acid.