bluuebunny/crossref_metadata_2025_split huggingface dataset:
On the aromaticity and stability of benzynes in the ground and lowest‐lying triplet excited states
Authors: Báez‐Grez Rodrigo , Pino‐Rios Ricardo 
Published: September 2023

AbstractIn this work, we have revisited the aromaticity of benzyne isomers at the unrestricted density functional theory level (UDFT) using the energetic, magnetic, and delocalization criteria. In addition, this last criterion has also been analyzed employing complete active space (CASSCF) calculations. The results show conservation of aromaticity in these monocycles. Additionally it is observed that this trend is maintained in polycyclic aromatic hydrocarbon derivatives such as biradical didehydrophenanthrenes. Do these results imply a violation of Baird's rule? The answer is No, because this conservation in aromaticity is due to the loss of hydrogen atoms affects only the electronic σ skeleton and exerts a minor influence on the π cloud. Additionally, we have analyzed the relative stability of benzyne isomers and their relationship with experimental ΔES‐T values. According to the literature, the stability of the benzynes in the singlet state is due to an effective interaction between the electrons of the biradical centers; however, this effect is completely reversed in the triplet state, which explains why the para isomer has the lowest ΔES‐T gap.
Uncontrollability of suicidal ideation adds incremental explanatory power in prediction of later suicidal ideation
Authors: Udupa Nikhila S. , Hanson Jetta , Gutierrez Peter M. , Mandel Abby A. , Johnson Sheri L. , Kleiman Evan , Bryan Craig J. , Jobes David A. , Joiner Thomas 
Published: September 2023

AbstractObjectiveSuicidal ideation and suicidal behaviors are major public health concerns in the United States and are difficult to treat and predict. Risk factors that are incrementally informative are needed to improve prediction and inform prevention of suicidal thoughts and behaviors. Uncontrollability of suicidal ideation, one parameter of suicidal ideation, is one such candidate.MethodIn the current study, we assessed the predictive power of uncontrollability of suicidal ideation, over and above overall suicidal ideation, for future suicidal ideation in a large sample of active‐duty service members. A total of 1044 suicidal military service members completed baseline assessments, of whom 664 (63.6%) completed 3‐month follow‐up assessments.ResultsWhile baseline overall suicidal ideation itself was the strongest predictor of future suicidal ideation, uncontrollability of suicidal ideation added some incremental explanatory power.ConclusionFurther study of uncontrollability of suicidal thought is needed to elucidate its impact on suicidal outcomes.
A Bioartificial Pancreas with “Immune Stealth” and Continuous Oxygen Supply for Islet Transplantation
Authors: Zheng Yin , Yang Wenyi , Gao Weisong , Zhang Xinge , Wu Zhongming , Wang Mo 
Published: September 2023

AbstractTransplantation of microencapsulated islet cells remains a promising strategy for the normalization of glucose metabolism control in type 1 diabetes mellitus. However, vigorous host immunologic rejection, fibrotic overgrowth around the microcapsules, and poor oxygen supply often lead to graft failure. Herein, a bioartificial pancreas is constructed, which incorporates the “stealth effect” based on polyethylene glycol copolymers and the high oxygen‐carrying performance of fluorinated nanoparticles. Polycationic poly(l‐lysine)‐grafted‐poly(ethylene glycol) is successfully coated on the surface of alginate microcapsules through electrostatic interaction, which can not only resist fibrinogen adhesion and avoid excessive fibrosis around the microcapsules but also isolate the host immune system from attacking, achieving a “stealth effect” of microencapsulated islet cells. Furthermore, the coloading of fluoride‐based O2 nanocarriers gives them enhanced oxygen‐carrying and continuous oxygen supply capabilities, thereby effectively prolonging the survival of islet cells. The intracapsular islet cells still display similar cell viability and almost normal insulin secretion function even in long‐term culture under hypoxic conditions. Collectively, here a new approach is opened for microencapsulated islets to efficiently evade host immune attack and improve oxygen supply and a promising strategy is provided for islet transplantation in type 1 diabetes mellitus.
Role of Extracellular Vesicles in Absorption and Functional Mechanisms of Quercetin
Authors: Ishisaka Akari , Sugimoto Ryosuke , Marumo Haruka , Doi Tomoki , Hamada Kaede , Fujimoto Misa , Fujiwara Nao , Yamasaki Masao , Murakami Akira 
Published: September 2023

ScopeQuercetin (QUE), a phytochemical found in various plant foods, has been shown to have a variety of physiological activities in vivo, though biological sites where it has activities and the mechanisms of transport have not been fully elucidated.Methods and resultsIn the present study, intracellular uptake of QUE into HT‐29 human colon adenocarcinoma cells is found to result in spontaneous release of extracellular vesicles (EVs), which are subsequently embedded with QUE. In addition, QUE‐embedded EVs are detected in serum of QUE‐administered Sprague‐Dawley rats. Interestingly, the rate of cellular uptake of QUE‐encapsulated EVs (EV‐QUE) into RAW264.7 macrophages is markedly higher than that of free QUE. Moreover, EV‐QUE suppresses lipopolysaccharide (LPS)‐induced nitric oxide at a lower concentration than free QUE.ConclusionThe present findings suggest that QUE may be embedded in EVs in the gastrointestinal tract, then become absorbed and enter the bloodstream to exhibit biological activities.
Spectral performance of two split‐filter dual‐energy CT systems: A phantom study
Authors: Greffier Joël , Van Ngoc Ty Claire , Fitton Isabelle , Frandon Julien , Beregi Jean‐Paul , Dabli Djamel 
Published: September 2023

AbstractBackgroundRecently, a second generation of split filter dual‐energy CT (SFCT) platform has been developed. The thicknesses of the gold and tin filters used to obtain both low‐ and high‐energy spectra have been changed. These differences in filter thickness may affect the spectral separation between the two spectra and thus the quality of spectral images.PurposeTo compare the spectral performance of two Split‐Filter Dual‐Energy CT systems (SFCT‐1st and SFCT‐2nd) on virtual monoenergetic images (VMIs) and iodine map.MethodsA Multi‐Energy CT phantom was scanned on two SFCT with a tube voltage of 120 kVp for both systems (SFCT‐1st‐120 and SFCT‐2nd‐120) and 140 kVp only for the second generation (SFCT‐2nd‐140). Acquisitions were performed on the phantom with a CTDIvol close to 11 mGy. Noise power spectrum (NPS) and task‐based transfer function (TTF) were evaluated on VMIs from 40 to 70 keV. A detectability index (d’) was computed to assess the detection of two contrast‐enhanced lesions on VMIs. Hounsfield Unit (HU) accuracy was assessed on VMIs and the accuracy of iodine concentration was assessed on iodine maps.ResultsFor all keV, noise magnitude values were lower with the SFCT‐2nd‐120 than with the SFCT‐1st‐120 (on average: ‐22.5 ± 2.9%) and higher with the SFCT‐2nd‐140 than with the SFCT‐2nd‐120 (on average: 25.0 ± 6.2%). Average NPS spatial frequencies (fav) were lower with the SFCT‐1st‐120 than with the SFCT‐2nd‐120 (‐6.0 ± 0.5%) and the SFCT‐2nd‐140 (‐3.6 ± 1.6%). Similar TTF50% values were found for both systems and both kVp for blood and iodine inserts at 2 mg/mL (0.29 ± 0.01 mm−1) and at 4 mg/mL (0.31 ± 0.01 mm−1). d’ values peaked at 40 keV for the SFCT‐2nd and at 70 keV for the SFCT‐1st. Highest d’ values were found for the SFCT‐2nd‐120 for both simulated lesions. Accuracy of HU values and iodine concentration was higher with the SFCT‐2nd than with the SFCT 1st.ConclusionCompared to the SFCT‐1st, with similar spatial resolution and noise texture values, the SFCT‐2nd‐120 exhibited the lowest values for noise magnitude, the highest detectability index values, and more accurate HU values and iodine concentrations.
Fast deep learning reconstruction techniques for preclinical magnetic resonance fingerprinting
Authors: Cabini Raffaella Fiamma , Barzaghi Leonardo , Cicolari Davide , Arosio Paolo , Carrazza Stefano , Figini Silvia , Filibian Marta , Gazzano Andrea , Krause Rolf , Mariani Manuel , Peviani Marco , Pichiecchio Anna , Pizzagalli Diego Ulisse , Lascialfari Alessandro 
Published: September 2023

AbstractWe propose a deep learning (DL) model and a hyperparameter optimization strategy to reconstruct T1 and T2 maps acquired with the magnetic resonance fingerprinting (MRF) methodology. We applied two different MRF sequence routines to acquire images of ex vivo rat brain phantoms using a 7‐T preclinical scanner. Subsequently, the DL model was trained using experimental data, completely excluding the use of any theoretical MRI signal simulator. The best combination of the DL parameters was implemented by an automatic hyperparameter optimization strategy, whose key aspect is to include all the parameters to the fit, allowing the simultaneous optimization of the neural network architecture, the structure of the DL model, and the supervised learning algorithm. By comparing the reconstruction performances of the DL technique with those achieved from the traditional dictionary‐based method on an independent dataset, the DL approach was shown to reduce the mean percentage relative error by a factor of 3 for T1 and by a factor of 2 for T2, and to improve the computational time by at least a factor of 37. Furthermore, the proposed DL method enables maintaining comparable reconstruction performance, even with a lower number of MRF images and a reduced k‐space sampling percentage, with respect to the dictionary‐based method. Our results suggest that the proposed DL methodology may offer an improvement in reconstruction accuracy, as well as speeding up MRF for preclinical, and in prospective clinical, investigations.
Dimensional reduction for parametric projection‐based reduced‐order models in crash
Authors: Lesjak Mathias , Duddeck Fabian 
Published: September 2023

AbstractModern car development regarding passive safety strongly relies on finite element simulations. Many simulations are required to assess the behavior of the design regarding minor parameter variations that occur naturally in hardware tests. This avoids costly revisions later in the design process when the first hardware tests are conducted. However, due to the immense computational costs, multiquery analyses such as robustness studies, optimization, and uncertainty quantification are currently not feasible for large simulation models. Reduced‐order modeling uses already generated data to accelerate future simulations. Using a data‐driven method, a low‐rank structure can be identified. The generated mapping subsequently expresses the governing equations regarding the reduced variables. Projection‐based model order reduction (MOR) is therefore physics‐based and has no black‐box character as classical machine learning models. The accuracy of the reduced‐order model (ROM) heavily relies on the dimensional reduction. Currently, proper orthogonal decompositionis most commonly used. However, this linear method is variance‐based and nonlinear correlation cannot be resolved requiring more dimensions in the approximation. Effective hyperreduction depends on the dimension of the ROM. Hence, we provide an overview of different strategies for parametric MOR in the context of highly nonlinear solid dynamics, discussing potential benefits and drawbacks. We show a successful application of the local reduced‐order bases approach to a crash problem and present first results of an autoencoder that is a nonlinear‐dimensional reduction.
Simulation of linear elastic structural elements using the Petrov–Galerkin finite element method
Authors: Zähringer Felix , Betsch Peter 
Published: September 2023

AbstractIn this contribution, it is demonstrated that the mesh sensitivity of linear elastic Reissner–Mindlin finite‐element plate formulations can be significantly reduced by using a Petrov–Galerkin‐based approach. In contrast to the usual Bubnov–Galerkin method, Petrov–Galerkin methods are generally characterized by the fact that the test function and the trial function are approximated using different shape functions. To provide an overview, established Petrov–Galerkin methods for 2D solid elements, which have been shown to reduce mesh sensitivity, are reviewed first. It is then investigated whether a suitable Petrov– Galerkin plate formulation can be developed. In this context, it is demonstrated that a full Petrov–Galerkin method leads to problems in the treatment of transverse shear locking. However, the proposed partial Petrov–Galerkin method shows the desired mesh‐insensitive behavior.
Hydrodynamic forces acting on mechanical systems in linear and nonlinear ocean waves
Authors: Hollm Marten , Seifried Robert 
Published: September 2023

AbstractThe hydrodynamic forces acting on prescribed free‐floating mechanical systems are studied. Regular and irregular sea states are considered using Stokes wave theory of first and second order. It is analyzed how much the magnitude and temporal behavior of the forces can differ using nonlinear theories of different orders instead of the linear wave theory. The corresponding effects on the mechanical dynamics of the system are investigated. Therefore, the fluid–structure interaction and hydrodynamic forces are computed, solving the corresponding partial differential equations of the linear and nonlinear wave theory. In this way, the nonlinear interactions of the different wave components in irregular seas and the disturbances of the sea due to the presence of the mechanical system are captured.
Titanium dioxide modified by waste polyethylene terephthalate depolymerization monomer improves the dielectric properties and energy storage efficiency of epoxy resin
Authors: Shen Yue , He Hui , Li Anqin , Li Qunyang , Guan Fangrong , Ai Yuxuan 
Published: September 2023

AbstractIn order to meet the development needs of electronic technology and equipment devices, and more efficient recycling of waste resources, it is urgent to develop a polymer dielectric material that recycles waste resources and has superb energy storage efficiency as well as dielectric properties. The incompatibility between the polymer matrix and the dielectric filler can lead to problems such as low fluidity and packing agglomeration. The sol–gel method was adopted for the modified filler rTPA@TiO2 and then compounded with epoxy resin is to prepare epoxy composites with outstanding dielectric properties and energy storage efficiency. At a 102 Hz frequency, the composite's dielectric constant rises by 75% and the energy storage density is 4.30 × 10−2 J/cm3 (increased by 43.3%). Meanwhile, the composite's mechanical properties are also largely improved.Highlights
This article introduces a preparation method of TiO2 modified by monomer rTPA.
Monomer rTPA improves the compatibility between the epoxy resin and TiO2.
The dielectric and energy storage properties of composites have been improved.
Oktoberfest: Open‐source spectral library generation and rescoring pipeline based on Prosit
Authors: Picciani Mario , Gabriel Wassim , Giurcoiu Victor‐George , Shouman Omar , Hamood Firas , Lautenbacher Ludwig , Jensen Cecilia Bang , Müller Julian , Kalhor Mostafa , Soleymaniniya Armin , Kuster Bernhard , The Matthew , Wilhelm Mathias 
Published: September 2023

AbstractMachine learning (ML) and deep learning (DL) models for peptide property prediction such as Prosit have enabled the creation of high quality in silico reference libraries. These libraries are used in various applications, ranging from data‐independent acquisition (DIA) data analysis to data‐driven rescoring of search engine results. Here, we present Oktoberfest, an open source Python package of our spectral library generation and rescoring pipeline originally only available online via ProteomicsDB. Oktoberfest is largely search engine agnostic and provides access to online peptide property predictions, promoting the adoption of state‐of‐the‐art ML/DL models in proteomics analysis pipelines. We demonstrate its ability to reproduce and even improve our results from previously published rescoring analyses on two distinct use cases. Oktoberfest is freely available on GitHub (https://github.com/wilhelm‐lab/oktoberfest) and can easily be installed locally through the cross‐platform PyPI Python package.
Talking population geographies and a ‘love letter’ to the journal
Authors: Botterill Kate , Philo Chris 
Published: September 2023

AbstractVarious significant anniversaries for population geography as a recognisable subdiscipline fall round about now, in 2023, serving as fitting prompts for reflecting upon its character, history and possible futures. This paper offers such a reflection, taking an interview transcript between the two authors as its basis, the format here offering a directness of address not always possible in standard academic papers. Arguments are advanced about widening the focus of the subdiscipline, centring on the complexity of what is taken to constitute a ‘population’ and its ‘demographics’—asking about who and what is being counted, how and why—and considering the many ways in which matters of geography, space and place enter into the ‘biopolitics’ of life and death, nurturance and eradication, survival and abandonment, inclusion and exclusion. Concurrently, claims are made about the value of being outward‐looking, drawing on diverse philosophies, theories, literatures and insights only fleetingly represented in the subdiscipline to date. More specifically, the paper is rooted in one author's intensive use of the present journal, Population, Space and Place, for undergraduate teaching, with commentary and scholarly endnotes (cross‐referencing past contributions to the journal) demonstrating the journal generative role in the past, present and future of population geography.
Patient‐specific cranioplasty, by direct and indirect additive manufacturing of biopolymers and implantable materials
Authors: Flora Barbara , Scerrati Alba , Trovalusci Federica , Vesco Silvia 
Published: September 2023

AbstractBackgroundAutologous bones are traditionally used in surgical reconstruction of skullcap. Since patients’ bones are often unavailable or cause of infections, implantable synthetic materials emerged as promising alternative. These can be shaped by different technologies, while 3D printing offers remarkable chances in terms of flexibility, accuracy, cost‐saving and customizability.MethodsThis study aims to evaluate strengths and limitations of the three main strategies that imply additive manufacturing for the implementation of cranial prosthesis: (i) direct printing of PLA (polylactic acid) skullcaps, mould casting of poly(methyl methacrylate) (PMMA) prosthesis using (ii) silicone mould manufactured from a 3D printed master, (iii) 3Dprinted TPU (thermoplastic polyurethane) mould.ResultsAll solutions achieved good geometric accuracy and excellent mechanical resistance. Direct printing of the PLA resulted in the fastest strategy, followed by PMMA casting in a silicone mould.ConclusionsThe use of silicone was overall more advantageous, due to lower costs and the possibility of sterilization by using autoclaving.
Development of a lumbar puncture virtual simulator for medical students training: A preliminary evaluation
Authors: Ríos‐Hernández Monserrat , Jacinto‐Villegas Juan Manuel , Zemiti Nabil , Vilchis‐González Adriana Herlinda , Padilla‐Castañeda Miguel Angel , Debien Blaise 
Published: September 2023

AbstractBackgroundLumbar puncture is an essential medical procedure whose objective is to obtain cerebrospinal fluid. Lumbar puncture is considered a complex procedure, mainly for novice residents who suffer from stress and low confidence, which may result in harm to the patient.MethodsThe LPVirSim, has been developed in four stages: i) requirements analysis through user‐centred design; ii) prototyping of the virtual environment and the haptic component; iii) preliminary tests with Ph.D. students and physicians using two haptic devices (Omega.7 and Sigma.7); iv) a user study where physicians evaluated the usability and user experience.ResultsThe LPVirSim integrates non‐technical skills and the possibility of representing different patients for training. Usability increased from 61.76 to 68.75 in the preliminary tests to 71.43 in the user study.ConclusionsAll the results showed good usability and demonstrated that the simulator arouses interest and realistically represents a Lumbar puncture, through the force and visual feedback.
Distributed cooperative reinforcement learning for multi‐agent system with collision avoidance
Authors: Lan Xuejing , Yan Jiapei , He Shude , Zhao Zhijia , Zou Tao 
Published: September 2023

AbstractIn this work, we present an optimal cooperative control scheme for a multi‐agent system in an unknown dynamic obstacle environment, based on an improved distributed cooperative reinforcement learning (RL) strategy with a three‐layer collaborative mechanism. The three collaborative layers are collaborative perception layer, collaborative control layer, and collaborative evaluation layer. The incorporation of collaborative perception expands the perception range of a single agent, and improves the early warning ability of the agents for the obstacles. Neural networks (NNs) are employed to approximate the cost function and the optimal controller of each agent, where the NN weight matrices are collaboratively optimized to achieve global optimal performance. The distinction of the proposed control strategy is that cooperation of the agents is embodied not only in the input of NNs (in a collaborative perception layer) but also in their weight updating procedure (in the collaborative evaluation and collaborative control layers). Comparative simulations are carried out to demonstrate the effectiveness and performance of the proposed RL‐based cooperative control scheme.
A randomized controlled trial comparing the effects of self‐reflective writing focused on successful and unsuccessful coping experiences on resilience
Authors: Bucknell Kirsten J. , Kangas Maria , Karin Eyal , Crane Monique F. 
Published: September 2023

AbstractEvidence supports the effectiveness of self‐reflective training approaches for the development of resilience. Building this work, the objective of this study was to investigate the impact of the focus of coping self‐reflective activities on resilience by applying a self‐reflection approach to a sample of 254 Australian ministry workers. This randomized controlled trial included three attention‐matched conditions: (1) self‐reflective writing focused on successful coping, (2) self‐reflective writing focused on unsuccessful coping or (3) written descriptions of stressor events alone. Participants were assessed across four time points: prior to, immediately post, 3‐months, and 6‐months after the intervention. Results demonstrated that self‐reflective writing was more effective in enhancing perceived resilience than descriptive writing. Analyses also showed greater maintenance of beneficial effects in the successful self‐reflection condition, compared to the unsuccessful condition. These findings support the use of self‐reflection training to strengthen individuals' psychological resilience, particularly when focused on successful coping situations for those who initially experience more ruminative thought.