bluuebunny/crossref_metadata_2025_split huggingface dataset:
Formation of active species from ruthenium alkylidene catalysts—an insight from computational perspective
Authors: Śliwa Paweł , Mitoraj Mariusz P. , Sagan Filip , Handzlik Jarosław 
Published: November 2019

Abstract
Ruthenium alkylidene complexes are commonly used as olefin metathesis catalysts. Initiation of the catalytic process requires formation of a 14-electron active ruthenium species via dissociation of a respective ligand. In the present work, this initiation step has been computationally studied for the Grubbs-type catalysts (H2IMes)(PCy3)(Cl)2Ru=CHPh, (H2IMes)(PCy3)(Cl)2Ru=CH-CH=CMe2 and (H2IMes)(3-Br-py)2(Cl)2Ru=CHPh, and the Hoveyda-Grubbs-type catalysts (H2IMes)(Cl)2Ru=CH(o-OiPrC6H4), (H2IMes)(Cl)2Ru=CH(5-NO2–2-OiPrC6H3), and (H2IMes)(Cl)2Ru=CH(2-OiPr-3-PhC6H3), using density functional theory (DFT). Additionally, the extended-transition-state combined with the natural orbitals for the chemical valence (ETS-NOCV) and the interacting quantum atoms (IQA) energy decomposition methods were applied. The computationally determined activity order within both families of the catalysts and the activation parameters are in agreement with reported experimental data. The significance of solvent simulation and the basis set superposition error (BSSE) correction is discussed. ETS-NOCV demonstrates that the bond between the dissociating ligand and the Ru-based fragment is largely ionic followed by the charge delocalizations: σ(Ru–P) and π(Ru–P) and the secondary CH…Cl, CH…π, and CH…HC interactions. In the case of transition state structures, the majority of stabilization stems from London dispersion forces exerted by the efficient CH…Cl, CH…π, and CH…HC interactions. Interestingly, the height of the electronic dissociation barriers is, however, directly connected with the prevalent (unfavourable) changes in the electrostatic and orbital interaction contributions despite the favourable relief in Pauli repulsion and geometry reorganization terms during the activation process. According to the IQA results, the isopropoxy group in the Hoveyda-Grubbs-type catalysts is an efficient donor of intra-molecular interactions which are important for the activity of these catalysts.
Psychometric Properties of a Fidelity Scale for Illness Management and Recovery
Authors: Egeland Karina Myhren , Heiervang Kristin Sverdvik , Landers Matthew , Ruud Torleif , Drake Robert E. , Bond Gary R. 
Published: November 2019

AbstractThis study examined the psychometric properties and feasibility of the Illness Management and Recovery (IMR) Fidelity scale. Despite widespread use of the scale, the psychometric properties have received limited attention. Trained fidelity assessors conducted assessments four times over 18 months at 11 sites implementing IMR. The IMR Fidelity scale showed excellent interrater reliability (.99), interrater item agreement (94%), internal consistency (.91–.95 at three time points), and sensitivity to change. Frequency distributions generally showed that item ratings included the entire range. The IMR Fidelity scale has excellent psychometric properties and should be used to evaluate and guide the implementation of IMR.Trial registration: ClinicalTrials.gov Identifier: NCT03271242.
Utterance Interpretation and Actual Intentions
Authors: Leth Palle 
Published: November 2019

AbstractIn this paper I argue, from the consideration of what I hope is the complete variety of a hearer’s approaches to a speaker’s utterance, that (1) the speaker’s intention does not settle the meaning of her utterance and (2) the hearer does not take a genuine interest in the speaker’s actual intention. The reason why the speaker’s intention does not settle utterance meaning is simply that no utterance meaning determination, as presupposed by intentionalists and anti-intentionalists alike, takes place. Moreover, in the regular course of interpretation the hearer does not care about the speaker’s actual intention, but only about what the speaker presents as her intention: the hearer’s goal is to come up with an interpretation which the speaker will accept rather than an interpretation which corresponds to the speaker’s intention. In cases of accountability, suspicion and lying, the speaker’s actual intention is irrelevant; it is at most the speaker’s hypothetical intention which is at stake.
A Cell-Free Approach Based on Phospholipid Characterization for Determination of the Cell Specific Unbound Drug Fraction (fu,cell)
Authors: Treyer Andrea , Walday Sandra , Boriss Hinnerk , Matsson Pär , Artursson Per 
Published: November 2019

Abstract

Purpose
The intracellular fraction of unbound compound (fu,cell) is an important parameter for accurate prediction of drug binding to intracellular targets. fu,cell is the result of a passive distribution process of drug molecules partitioning into cellular structures. Initial observations in our laboratory showed an up to 10-fold difference in the fu,cell of a given drug for different cell types. We hypothesized that these differences could be explained by the phospholipid (PL) composition of the cells, since the PL cell membrane is the major sink of unspecific drug binding. Therefore, we determined the fu,cell of 19 drugs in cell types of different origin.

Method
The cells were characterized for their total PL content and we used mass spectrometric PL profiling to delineate the impact of each of the four major cellular PL subspecies: phosphatidylcholine (PC), phosphatidylethanolamine (PE), phosphatidylserine (PS) and phosphatidylinositol (PI). The cell-based experiments were compared to cell-free experiments that used beads covered by PL bilayers consisting of the most abundant PL subspecies.

Results
PC was found to give the largest contribution to the drug binding. Improved correlations between the cell-based and cell-free assays were obtained when affinities to all four major PL subspecies were considered. Together, our data indicate that fu,cell is influenced by PL composition of cells.

Conclusion
We conclude that cellular PL composition varies between cell types and that cell-specific mixtures of PLs can replace cellular assays for determination of fu,cell as a rapid, small-scale assay covering a broad dynamic range.
Recent Developments at DG Competition: 2018/2019
Authors: Kotzeva Rossitza , Kovo David , Lorincz Szabolcs , Sapi Geza , Sauri Lluis , Valletti Tommaso 
Published: November 2019

Abstract
The Directorate General for Competition at the European Commission enforces competition law in the areas of antitrust, merger control, and state aids. This year’s article provides first a general presentation of the role of the Chief Competition Economist’s team and surveys some of the main achievements of the Directorate General for Competition over 2018/2019. The article then reviews the Siemens/Alstom merger, the Google Android case, as well as two state aid cases that related to a public service compensation for obligations that involved press delivery in France and Italy.
Treatment challenges in pediatric Cushing’s disease: Review of the literature with particular emphasis on predictive factors for the disease recurrence
Authors: Pasternak-Pietrzak Katarzyna , Moszczyńska Elżbieta , Szalecki Mieczysław 
Published: November 2019

Abstract
Cushing’s disease (CD) is a rare endocrine condition caused by a corticotroph pituitary tumor that produces adrenocorticotropic hormone. The current state of knowledge of CD treatment is presented in this article including factors that can be helpful in predicting remission and/or recurrence of the disease. The primary goals in CD treatment are quick diagnosis and effective, prompt treatment as the persistent disease is associated with increased morbidity and mortality. Cooperation of a team consisting of experienced pediatrician/adult endocrinologist, neuroradiologist, transsphenoidal neurosurgeon and (if necessary) radiotherapist contribute to the best treatment effects.
The surface effect on the thermodynamic stability, half-metallic and optical properties of Co2MnGa(001) films: a DFT study
Authors: Faregh R. Ashtari , Boochani A. , Masharian S. R. , Jafarpour F. H. 
Published: November 2019

Abstract
In this study, the half-metallic properties, thermodynamic stability and optical parameters of the full-Heusler Co2MnGa compound and its four different terminations of Co–Co, Co–Mn, Mn–Ga and Co–Ga from the surface of Co2MnGa (001) have been calculated based on the density functional theory (DFT). The results confirm the ferromagnetic half-metallic behavior with a magnetic moment of 4.08 $$ \mu_{\text{B}} $$μB and a gap of 0.32 eV at the Fermi level of Co2MnGa bulk phase having a Cu2MnAl-type structure. The density of states curves showed that all possible terminations from the Co2MnGa (001) surface eliminate the half-metallic behavior except the termination of Mn–Ga case. Moreover, the results indicate that the termination of Mn–Ga with the lowest surface energy is the most stable termination for the application in spintronics. The optical coefficients such as real and imaginary dielectric function, refraction, extinction, energy loss function, optical conductivity and reflections of the bulk and Mn–Ga termination have been calculated and compared.
Can the Number of Radiofrequency Activations Predict Serious Adverse Events after Bronchial Thermoplasty? A Retrospective Case-Control Study
Authors: Yamamoto Shota , Iikura Motoyasu , Kakuwa Tamaki , Tsujimoto Yoshie , Matsubayashi Sachi , Nagano Naoko , Suzuki Tomoyuki , Sakamoto Keita , Kobayashi Konomi , Shiozawa Ayako , Hashimoto Masao , Ishii Satoru , Suzuki Manabu , Izumi Shinyu , Hojo Masayuki , Hasebe Terumitsu , Sugiyama Haruhito 
Published: November 2019

AbstractIntroductionBronchial thermoplasty (BT) is a bronchoscopic procedure that involves the delivery of thermal radiofrequency energy to the bronchial wall for treating severe asthma. It has been suggested that too many radiofrequency activations could induce serious adverse events (SAEs) at an early stage. We aimed to examine the number of radiofrequency activations at each session and early lung function changes from baseline to determine whether these are related to SAEs.MethodsWe retrospectively investigated 13 consecutive patients who underwent three sessions each of BT for severe asthma from February 2015 to January 2016. Lung function tests were performed on the day before and after each BT procedure. Since we compared the number of activations and lung function changes from baseline after each session, a total of 39 sessions were reviewed. The relationship between the number of radiofrequency activations and each lung function change from baseline was also examined by linear regression analysis.ResultsA total of 10 SAEs (4 of pneumonia, 3 of atelectasis, 2 of bronchial asthma exacerbation and 1 of hemoptysis) were observed following the 39 BT sessions. When we compared sessions with and without SAEs, there were no differences in the number of activations (mean ± SD, 71.5 ± 28.6 times in sessions with SAEs; 66.5 ± 25.1 times in sessions without SAEs;p = 0.772) and lung function changes (mean changes in FVC/%FVC/FEV1/%FEV1/%PEF from baseline; − 0.49 l/− 14.2%/− 0.36 l/− 11.7%/− 9.6% in sessions with SAEs; − 0.43 l/− 13.3%/− 0.34 l/− 12.1%/− 9.4% in sessions without SAEs;p > 0.05 for all the above). Increase in the number of activations correlated with decreased FEV1(R2 = 0.17,p = 0.0088) and %FEV1(R2 = 0.11,p = 0.0357).ConclusionsIncrease in the number of radiofrequency activations during BT is related to a decrease in FEV1and %FEV1from baseline. The number of radiofrequency activations, however, is not associated with SAEs after BT.
An innovative analytic redundancy approach to air data sensor fault detection
Authors: Prabhu S. , Anitha G. 
Published: November 2019

ABSTRACTThis article presents a potential analytic redundancy approach to detect faults in the air data sensor of an aircraft. In modern aircraft, fault detection of air data sensors is performed using a complex voting mechanism, which requires the availability of redundant air data sensor in all situations. However, to continuously monitor operation and performance of these sensors, the analytic redundancy-based air data estimation and fault detection is highly preferred than estimation with air data probe measurements. The proposed algorithm uses the kinematics of aircraft to estimate air data and detect air data sensor fault. In this paper, a simple mathematical model is developed, which does not consider the forces and moments acting on aircraft and uses measurements only from the Inertial Measurement Unit (IMU) and Navigation System Data (NSD). In order to implement this approach, the Iterated Optimal Extended Kalman Filter (IOEKF) is developed to estimate air data, which provides an accurate and stable estimation. With the estimated states, the physical air data sensor measurements are compared and the residual is calculated to track each sensor performance and to detect the occurrence of a fault. The key advantage of this approach is that it does not require complex dynamic equations and is free from system uncertainties. The proposed algorithm is simulated in MATLAB software using flight simulator flight data and validated using the real-time flight data of Cessna Citation II transport aircraft.
Relationship between sexual orientation and psychotic experiences in the general population in England
Authors: Jacob Louis , Smith Lee , McDermott Daragh , Haro Josep Maria , Stickley Andrew , Koyanagi Ai 
Published: November 2019

AbstractBackgroundNon-heterosexual individuals are at high risk for a variety of factors associated with the emergence of psychotic experiences (PEs) (e.g. common mental disorders, substance use, and stress). However, there is a scarcity of data on the association between sexual orientation and PEs. Therefore, the aim of this study was to examine the sexual orientation-PE relationship, and to identify potential mediators in this relationship.MethodsThis study used nationally representative cross-sectional data from the 2007 Adult Psychiatric Morbidity Survey. Sexual orientation was dichotomized into heterosexual and non-heterosexual. Past 12-month PE was assessed with the Psychosis Screening Questionnaire. Regression and mediation analyses were conducted to analyze the association between sexual orientation and PEs, and to identify potential mediators involved in this relationship.ResultsThe final sample consisted of 7275 individuals aged ⩾16 years. The prevalence of non-heterosexual orientation and any PE was 7.1% and 5.5%, respectively. After adjusting for sex, age, and ethnicity, non-heterosexual orientation was positively associated with any PE (odds ratio 1.99, 95% confidence interval 1.34–2.93). The strongest mediators involved in this relationship were borderline personality disorder (BPD) traits (mediated percentage = 33.5%), loneliness (29.1%), and stressful life events (25.4%).ConclusionsThese findings suggest that there is a positive relationship between sexual orientation and PEs in the general population in England, and that underlying mechanisms may involve BPD traits, loneliness, and stressful life events. Future studies with a longitudinal design are warranted to shed more light on how these factors are implicated in the association between sexual orientation and PEs.
Contingencies in the relationship between economic freedom and human development: the role of generalized trust
Authors: Graafland Johan 
Published: November 2019

AbstractAn increasing volume of literature has shown that human development is related to economic institutions. But previous literature has not considered that the effects of economic institutions on human development are contingent on culture. In this study, we contend that the effects of economic freedom (as an indicator of economic institutions) on human development are dependent on generalized trust (as an indicator of culture). Using panel analysis on a sample of 29 OECD countries during 1990–2015, we find that generalized trust positively moderates the relationship between economic freedom and human development. The policy implication is that free market institutions foster human development only in high trust societies, not in low trust countries.
Fluid Pulses During Stepwise Brecciation at Intermediate Subduction Depths (Monviso Eclogites, W. Alps): First Internally Then Externally Sourced
Authors: Locatelli Michele , Verlaguet A. , Agard P. , Pettke T. , Federico L. 
Published: November 2019

Key Points

Mylonitic metagabbros cemented by unfoliated Omp + Grt ± Lws matrices show that pristine brecciation may occur at eclogitic conditions
Geochemical variations and sharp increase in fluid content of matrices points to local embrittlement prior to external fluids ingression
Structural and geochemical evidence suggest that eclogite‐facies brecciation can control initial strain localization within HP shear zones
Anomalous Discharge of Endogenous Gas at Lavinio (Rome, Italy) and the Lethal Accident of 5 September 2011
Authors: Barberi F. , Carapezza M. L. , Tarchini L. , Ranaldi M. , Ricci T. , Gattuso A. 
Published: November 2019

AbstractThe Rome region contains several sites where endogenous gas is brought to the surface through deep reaching faults, creating locally hazardous conditions for people and animals. Lavinio is a touristic borough of Anzio (Rome Capital Metropolitan City) that hosts a country club with a swimming pool and an adjacent basement balance tank. In early September 2011, the pool and the tank had been emptied for cleaning. On 5 September, four men descended into the tank and immediately lost consciousness. On 12 August 2012, after a long coma the first person died, the second one reported permanent damage to his central nervous system, and the other two men recovered completely. Detailed geochemical investigations show that the site is affected by a huge release of endogenous gas (CO2 ≈ 96 vol.% and H2S ≈ 4 vol.%). High soil CO2 and H2S flux values were measured near the pool (up to 898 and 7.155 g·m−2·day−1, respectively), and a high CO2 concentration (23–25 vol.%) was found at 50–70 cm depth in the soil. We were able to demonstrate that gas had been transported into the balance tank from the swimming pool through two hubs connected to the lateral overflow channels of the pool. We show also that the time before the accident (60 hr), during which the balance tank had remained closed to external air, had been largely sufficient to reach indoor nearly lethal conditions (oxygen deficiency and high concentration of both CO2 and H2S).
Lithospheric Structure of Northwestern Venezuela From Wide‐Angle Seismic Data: Implications for the Understanding of Continental Margin Evolution
Authors: Mazuera F. , Schmitz M. , Escalona A. , Zelt C. , Levander A. 
Published: November 2019

AbstractNorthwestern Venezuela is located in the complex deformation zone between the Caribbean and South American plates. Several models regarding the lithospheric structure of the Mérida Andes have been proposed. Nevertheless, they lack relevant structural information in order to support the interpretation of deeper structures. Therefore, a 560‐km‐long refraction profile across the northern part of Mérida Andes, oriented in a NNW direction, covering areas from the Proterozoic basement in the south, to both Paleozoic and Meso‐Cenozoic terranes of northwestern Venezuela to the north, is analyzed in this contribution. Thirteen land shots were recorded by 545 short‐deployment seismometers, constraining P wave velocity models from first‐arrival seismic tomography and layer‐based inversion covering the whole crust in detail, with some hints to upper mantle structures. The most prominent features imaged are absence of a crustal root associated to the Mérida Andes, as the Northern Andes profile is located marginal to the Andean crustal domain, and low‐angle subduction of the Caribbean oceanic slab (~10–20°) beneath northwestern South America. Further crustal structures identified in the profile are (a) crustal thinning beneath the Falcón Basin along the western extension of the Oca‐Ancón fault system interpreted as a back‐arc basin; (b) suture zones between both the Proterozoic and Paleozoic provinces (Ouachita‐Marathon‐related suture?), and Paleozoic and Meso‐Cenozoic terranes (peri‐Caribbean suture) interpreted from lateral changes in seismic velocity; and (c) evidence of a deep Paleozoic(?) extensional basin, underlying thick Mesozoic and Cenozoic sequences (beneath the Guárico area).
Integrating proteomic, sociodemographic and clinical data to predict future depression diagnosis in subthreshold symptomatic individuals
Authors: Han Sung Yeon Sarah , Cooper Jason D. , Ozcan Sureyya , Rustogi Nitin , Penninx Brenda W.J.H. , Bahn Sabine 
Published: November 2019

AbstractIndividuals with subthreshold depression have an increased risk of developing major depressive disorder (MDD). The aim of this study was to develop a prediction model to predict the probability of MDD onset in subthreshold individuals, based on their proteomic, sociodemographic and clinical data. To this end, we analysed 198 features (146 peptides representing 77 serum proteins (measured using MRM-MS), 22 sociodemographic factors and 30 clinical features) in 86 first-episode MDD patients (training set patient group), 37 subthreshold individuals who developed MDD within two or four years (extrapolation test set patient group), and 86 subthreshold individuals who did not develop MDD within four years (shared reference group). To ensure the development of a robust and reproducible model, we applied feature extraction and model averaging across a set of 100 models obtained from repeated application of group LASSO regression with ten-fold cross-validation on the training set. This resulted in a 12-feature prediction model consisting of six serum proteins (AACT, APOE, APOH, FETUA, HBA and PHLD), three sociodemographic factors (body mass index, childhood trauma and education level) and three depressive symptoms (sadness, fatigue and leaden paralysis). Importantly, the model demonstrated a fair performance in predicting future MDD diagnosis of subthreshold individuals in the extrapolation test set (AUC = 0.75), which involved going beyond the scope of the model. These findings suggest that it may be possible to detect disease indications in subthreshold individuals up to four years prior to diagnosis, which has important clinical implications regarding the identification and treatment of high-risk individuals.