bluuebunny/crossref_metadata_2025_split huggingface dataset:
3D‐cavity‐confined CsPbBr3 quantum dots for visible‐light‐driven photocatalytic C(sp3)–H bond activation
Authors: Gao Yu‐Jie , Jin Handong , Esteban Daniel A. , Weng Bo , Saha Rafikul A. , Yang Min‐Quan , Bals Sara , Steele Julian A. , Huang Haowei , Roeffaers Maarten B. J. 
Published: May 2024

AbstractMetal halide perovskite (MHP) quantum dots (QDs) offer immense potential for several areas of photonics research due to their easy and low‐cost fabrication and excellent optoelectronic properties. However, practical applications of MHP QDs are limited by their poor stability and, in particular, their tendency to aggregate. Here, we develop a two‐step double‐solvent strategy to grow and confine CsPbBr3 QDs within the three‐dimensional (3D) cavities of a mesoporous SBA‐16 silica scaffold (CsPbBr3@SBA‐16). Strong confinement and separation of the MHP QDs lead to a relatively uniform size distribution, narrow luminescence, and good ambient stability over 2 months. In addition, the CsPbBr3@SBA‐16 presents a high activity and stability for visible‐light‐driven photocatalytic toluene C(sp3)–H bond activation to produce benzaldehyde with ∼730 µmol g−1 h−1 yield rate and near‐unity selectivity. Similarly, the structural stability of CsPbBr3@SBA‐16 QDs is superior to that of both pure CsPbBr3 QDs and those confined in MCM‐41 with 1D channels.
Budget and breakeven prices of winter canola and pennycress production in Tennessee
Authors: Keadle S. B. , Sykes V. R. , Sams C. E. , Yin X. , Larson J. A. , Grant J. F. 
Published: May 2024

AbstractCanola (Brassica napus) and pennycress (Thlaspi arvense L.) are winter oilseed crops that can be used to create sustainable aviation fuel. They have been grown successfully in the Upper Midwest and Great Plains and are garnering interest in the Mid‐South. A field study was conducted in Tennessee to determine management practices and average yields expected for the region. From this study, a budget and breakeven analysis was conducted. Budgets were created for tilled and no‐till canola and pennycress systems. Based on average yields obtained and projected oilseeds prices, canola systems are potentially profitable, while pennycress systems are not. However, breakeven prices were highly variable between years, locations, oilseed species, and tillage type. Canola has been relatively established in the region and can be promoted to growers as a profitable crop. Presently, the adoption of pennycress in the Mid‐South is not recommended without further research on best management practices, breeding efforts for higher yielding varieties, and the creation of a viable market for sale.
The Mechanism of Guerbet Reaction by Metal Ligand Cooperation Catalyst Mn‐PCP
Authors: Chen Ruzhao , Zhou Xiaoyu , Yang Fuyi , Zhao Cunyuan , Ke Zhuofeng 
Published: May 2024

AbstractThe Guerbet reaction is important for the synthesis of longer‐chain monoalcohols like isobutanol through catalytic transfer hydrogenation from short‐chain methanol and ethanol. However, the mechanism becomes complicated, especially considering the variations in the different metal‐ligand cooperation (MLC) catalysts used. In order to further understand the Guerbet reaction, DFT studies were performed to figure out the detailed mechanism initiated by the unique Mn‐PCP MLC Catalyst. Our results suggest that even with the assistance of the carbanion site of the PCP ligand, the direct substitution mechanism is less favored than the condensation‐reduction mechanism. The key step of the reaction is the final reduction of the carbonyl, in which the 1,4‐reduction of the unsaturated aldehyde is prior to the 3,4‐reduction or 1,2‐reduction due to the stronger interaction between the catalyst and the substrate. It is found that the production of isobutanol is preferred over n‐butanol because of the lower total free energy barrier and lower relative free energy of the product. Finally, by changing the electronic effect of the carbanion site of the catalyst, we found that the relation between the electronic effect and the highest free energy span was not monotonous and a point with optimal electronic effect exists numerically.
The stereoselective pharmacokinetics of the desmethyl‐phencynonate hydrochloride in beagle dogs
Authors: Li Jinglai , Yin Lan , Li Yuexin , Sun Junying , Wang Xiaoying , Zhang Zhenqing , Xiong Shan 
Published: May 2024

AbstractThe aim of this study was to investigate the chiral inversion and the stereoselective pharmacokinetic profiles of desmethyl‐phencynonate hydrochloride after administration of the single isomer and its racemate to beagle dogs. A liquid chromatography with tandem mass spectrometry (LC–MS/MS) method was established for determination of the stereoisomers on chiral columns in beagle dog plasma, which met all the requirements. The chiral inversion in dogs of the desmethyl‐phencynonate hydrochloride were studied after administration of the single isomer or the racemic modification. The stereoselective pharmacokinetic profiles of the desmethyl‐phencynonate hydrochloride were studied by assays for simultaneous isomers after administration of the racemic modification. The results showed that the absorption of the R­configuration dosed as the single isomer was higher than it dosed as the racemic modification. The AUC(0‐t), AUC(0‐∞), and Cmax of the S­configuration were much higher than those of R­configuration after oral administration of the racemic desmethyl‐phencynonate hydrochloride. The chiral inversion of desmethyl‐phencynonate isomers could not occur in dogs after administration of the R­configuration.
Microbubble‐encapsulated Cobalt Nitrato Complexes for Ultrasound‐triggerable Nitric Oxide Delivery
Authors: Koczera Patrick , Thomas Fabian , Rama Elena , Thoröe‐Boveleth Sven , Kiessling Fabian , Lammers Twan , Herres‐Pawlis Sonja 
Published: May 2024

AbstractCobalt complexes exhibit versatile reactivity with nitric oxide (NO), enabling their utilization in applications ranging from homogeneous catalysis to NO‐based modulation of biological processes. However, the coordination geometry around the cobalt center is complex, the therapeutic window of NO is narrow, and controlled NO delivery is difficult. To better understand the complexation of cobalt with NO, we prepared four cobalt nitrato complexes and present a structure‐property relationship for ultrasound‐triggerable NO release. We hypothesized that modulation of the coordination geometry by ligand‐modification would improve responsiveness to mechanical stimuli, like ultrasound. To enable eventual therapeutic testing, we here first demonstrate the in vitro tolerability of [Co(ethylenediamine)2(NO)(NO3)](NO3) in A431 epidermoid carcinoma cells and J774A.1 murine macrophages, and we subsequently show successful encapsulation of the complex in poly(butyl cyanoacrylate) microbubbles. These hybrid Co‐NO‐containing microbubbles may in the future aid in ultrasound imaging‐guided treatment of NO‐responsive vascular pathologies.
Pharmacokinetics and Bioequivalence of Fixed‐Dose Combination of Simvastatin and Ezetimibe Tablets: A Randomized, Crossover, Open‐Label Study in Healthy Volunteers
Authors: Leong Chuei Wuei , Yee Kar Ming , Rani Tracy Ann , Lau Kheng Jinm , Ahmad Shahnun , Amran Atiqah , Mohd Hassan Farah Wahidah , Kumar Naveen 
Published: May 2024

AbstractThe current study aimed to evaluate the bioequivalence of a new generic combination of simvastatin and ezetimibe with the reference formulation. An open‐label, randomized, 3‐period, 3‐sequence, crossover study, including 60 healthy volunteers, was implemented. Participants received the test and reference formulation, each containing 20 mg of simvastatin and 10 mg of ezetimibe as a single‐dose tablet, separated by a minimum of 2‐week washout periods. Blood samples were collected for 20 time points from predose to 72 hours after the dose. The total ezetimibe assay was carried out using a validated liquid chromatography‐tandem mass spectrometry, while unconjugated ezetimibe, simvastatin, and simvastatin β‐hydroxy acid determination was done via a validated ultra‐performance liquid chromatography‐tandem mass spectrometry. Each assay was preceded by a liquid‐liquid extraction step. The pharmacokinetic parameters were derived using noncompartmental analysis and then compared between the reference and test formulations via a multivariate analysis of variance. No statistical difference was found in under the concentration‐time curve from time 0 to the last quantifiable concentration and maximum concentration of unconjugated ezetimibe, total ezetimibe, and simvastatin between the reference and test formulations. The 90% confidence intervals of unconjugated ezetimibe, total ezetimibe, and simvastatin natural log‐transformed under the concentration‐time curve from time 0 to the last quantifiable concentration, and maximum concentration were in the range of 80%‐125% as per the bioequivalence acceptance criteria. Therefore, the test formulation was bioequivalent to the reference formulation.
When Tautomers Matter: UV‐Vis Absorption Spectra of Hypoxanthine in Aqueous Solution from Fully Atomistic Simulations
Authors: Gómez Sara , Cappelli Chiara 
Published: May 2024

AbstractThe UV‐Vis spectrum of the solvated purine derivative Hypoxanthine (HYX) is investigated using the Quantum Mechanics/Fluctuating Charges (QM/FQ) multiscale approach combined with a sampling of configurations through atomistic Molecular Dynamics (MD) simulations. Keto 1H7H and 1H9H tautomeric forms of HYX are the most stable in aqueous solution and form different stable complexes with the surrounding water molecules, ultimately affecting the electronic absorption spectra. The final simulated spectrum resulting from the combination of the individual spectra of tautomers agrees very well with most of the characteristics in the measured spectrum. The importance of considering the effect of the solute tautomers and, in parallel, the contribution of the different solvent arrangements around the solute when modeling spectral properties, is highlighted. In addition, the high quality of the computed spectra leads to suggesting an alternative way for acquiring tautomeric populations from combined computational/experimental spectra.
Determining the Factors Accounting for Reaction Selectivity: A Relative Energy Gradient – Interacting Quantum Atoms and Natural Bonding Orbitals Study
Authors: Cador Aël , Morell Christophe , Tognetti Vincent , Joubert Laurent , Popelier Paul L. A. 
Published: May 2024

AbstractIdentifying the main physicochemical properties accounting for the course of a reaction is of utmost importance to rationalize chemical syntheses. To this aim, the relative energy gradient (REG) method is an appealing approach because it is an unbiased and automatic process to extract the most relevant pieces of energy information. Initially formulated within the interacting quantum atoms (IQA) framework for a single reaction, here we extend the REG method to natural bond orbitals (NBO) analysis and to the case of two competitive processes. This development enables the determination of the driving forces of any chemical selectivity. We illustrate the extended REG method on the case study of ring opening in cyclobutenes, which is an important instance of the so‐called torquoselectivity.
Mechanistic Insight into Heteroatom Removal from Vacuum Gas Oil Blended with PMMA or PET Waste
Authors: Zambrano Naydu , Trueba David , Hita Idoia , Palos Roberto , Azkoiti Josune , Gutiérrez Alazne , Castaño Pedro 
Published: May 2024

AbstractThis work analyzes vacuum gas oil (VGO) and hydrocracking products of this feed blended with polymethylmethacrylate (PMMA) or polyethylene terephthalate (PET) to clarify the oxygen, nitrogen, and sulfur removal pathways in these complex mixtures. Hydrocracking reactions are conducted in a semi‐batch reactor with a Pt−Pd/HY bifunctional catalyst at 400 °C and 80 bar for 300 min with 10 wt % waste plastic using 0.1 catalyst/feed weight ratio. The samples are analyzed using various techniques, including high‐resolution mass spectrometry, providing an improved, more detailed analytical representation. The results demonstrate the synergistic effect of cofeeding oxygenated plastics to the VGO, altering the preferential reaction pathways of heteroatom‐containing species in the following order: nitrogen, oxygen, and sulfur. We assess the nature of the species from the gathered data, establish plausible reaction mechanisms, and evaluate the catalyst's role.
Area–time–energy efficient architecture of CBNS‐based fast Fourier transform
Authors: Das Kaushik , Harshavardhan Reddy Eda , Mandal Arpita , Nath Pradhan Sambhu , Bhattacharjee Abhishek 
Published: May 2024

AbstractA new approach for implementing the fast Fourier transform (FFT) using complex binary number system (CBNS) is presented in this paper. The advantage of using CBNS is that instead of processing the real and imaginary parts of a complex number separately, we can process both as a single entity. A total of four FFT architectures have been developed, which are 16‐, 64‐, 256‐, and 1024‐point FFT architectures. The proposed FFT is designed using Verilog‐HDL and implemented using a Virtex‐7 field‐programmable gate array (FPGA). The maximum clock rate achieved by the proposed FPGA‐based design is 376.1 MHz. The FPGA resource utilization of the FFT is less than the state‐of‐the‐art FFT designs. An application‐specific integrated circuit (ASIC) for the FFT is also designed. The normalized energy per FFT of the proposed ASIC is 0.14 nJ, and the normalized area per FFT of the ASIC is 1.08 mm2 which is less than other existing designs.
First SOLPS‐ITER simulations of ASDEX Upgrade partially detached H‐mode with boron impurity: The missing radiation at the outer strike‐point region
Authors: Makarov S. O. , Coster D. P. , Gleiter T. , Brida D. , Muraca M. , Dux R. , David P. , Kurzan B. , Bonnin X. , O'Mullane M. ,   ASDEX Upgrade Team
Published: May 2024

AbstractPartially detached H‐modes are the baseline regime for the future ITER operation. The ASDEX Upgrade partially detached H‐mode is modeled using the SOLPS‐ITER code with drifts enabled and compared with experimental data. For the first time, boron (B) impurity is simulated in the Scrape‐off layer (SOL) and divertor. A comparison between divertor diagnostics and discrepancies between Langmuir probe and Divertor Thomson scattering/Stark broadening diagnostic are discussed. In the modeling, experimental target profiles are reproduced if the experimental level of radiation in the SOL and divertor is achieved using nitrogen (N) impurity seeding. Bolometry measurements detect substantial radiation from the partially detached outer strike point. With B radiation, this maximum in bolometry data is reproduced in the modeling, which is not possible with N alone.
Significance of QRS scoring system in left ventricular function recovery after acute myocardial infarction
Authors: A XIN , Dan Qing , Li Muding , Qian Geng , Shi Yajun , Chen Yundai 
Published: May 2024

AbstractAimsThe Selvester scoring system has been derived from ECG parameters for estimating infarct size. However, there is still a lack of evidence for Selvester score as an alternative to cardiac magnetic resonance (CMR) myocardial injury makers for risk stratification and prediction of left ventricular function (LVF) recovery among patients with ST‐segment elevation myocardial infarction (STEMI).Methods and resultsThis multicentre observational study enrolled 328 STEMI patients (88.4% men, 57.3 ± 10.6 years of age) undergoing CMR examination 1 week post‐reperfusion therapy. Patients with baseline left ventricular ejection fraction (LVEF) < 50% underwent a follow‐up CMR 6 months later, categorized into baseline normal LVF (ejection fraction [EF] ≥ 50% at baseline, n = 155); recovered LVF (EF < 50% at baseline and ≥50% after 6 months, n = 69); and reduced LVF (EF < 50% at baseline and after 6 months, n = 104). The median follow‐up was 4 (3–4) years for all patients, with 61 patients experiencing major adverse cardiovascular event (MACEs). Patients with reduced LVF had a higher risk of MACEs than those with baseline normal LVF (P = 0.01), while the recovered LVF group had no significant difference (P > 0.05). A Selvester score >10 doubled the risk of MACEs in patients with systolic dysfunction (1.91 [1.02 to 3.58], P = 0.04). Additionally, Selvester score, baseline LVEF, transmural infarction, and peak CK‐MB were independent predictors of recovered LVF, with Selvester score providing incremental predictive value to peak CK‐MB in predicting recovered LVF (∆AUC = 0.07, P < 0.05).ConclusionsThe Selvester score improves risk stratification among STEMI patients beyond LVEF and provide independent and incremental information to clinical parameters in predicting recovered LVF.
Tubarial gland sparing with intensity modulated radiation therapy for oropharyngeal cancers: A pilot study of dosimetric feasibility
Authors: Yarlagadda Sreenija , McAllister Nicole , Rzepczynski Amy E. , Kutuk Tugce , Kalman Noah S. 
Published: May 2024

AbstractBackgroundTubarial glands are a new organ at risk for head and neck cancer radiation therapy (RT). We aimed to study the feasibility of sparing them using intensity‐modulated radiation therapy (IMRT).MethodsTubarial glands were delineated for 17 patients with oropharyngeal carcinoma receiving definitive RT, and treatment plans were re‐optimized to spare dose to the tubarial glands while maintaining target coverage. A paired t test was performed to compare the mean dose of tubarial glands and target coverage.ResultsThe difference in mean doses was 4.9 and 7.0 Gy for the ipsilateral and contralateral tubarial glands, respectively (p < 0.01). The mean dose to tubarial gland was ≤39 Gy in 35% versus 47% (ipsilateral) and 70% versus 100% (contralateral) in clinical and re‐optimized plans, respectively. Re‐optimized ipsilateral tubarial gland mean ≤39 Gy was achieved more commonly in patients with base of tongue versus tonsil primaries (86% vs. 20%, p = 0.02).ConclusionThis pilot study demonstrates the dosimetric feasibility of tubarial gland sparing with IMRT. Dosimetric constraints need to be determined with larger studies.
Uncertainty and sensitivity analysis of a travel‐time distribution‐based stream water electrical conductivity model
Authors: Riazi Zahra , Western Andrew W. 
Published: May 2024

AbstractIn this paper, we analyse the uncertainty and parameter sensitivity of a conceptual water quality model, based on a travel time distribution (TTD) approach, simulating electrical conductivity (EC) in the Duck River, Northwest Tasmania, Australia for a 2‐year period. Dynamic TTDs of stream water were estimated using the StorAge Selection (SAS) approach, which was coupled with two alternate methods to model stream water EC: (1) a solute‐balance approach and (2) a water age‐based approach. Uncertainty analysis using the Differential Evaluation Adoptive Metropolis (DREAM) algorithm showed that: 1. parameter uncertainty was a small contribution to the overall uncertainty; 2. most uncertainty was related to input data uncertainty and model structure; 3. slightly lower total error was obtained in the water age‐based model than the solute‐balance model; 4. using time‐variant SAS functions reduced the model uncertainty markedly, which likely reflects the effect of dynamic hydrological conditions over the year affecting the relative importance of different flow pathways over time. Model parameter sensitivity analysis using the Variogram Analysis of Response Surfaces (VARS‐TOOL) framework found that parameters directly related to the EC concentration were most sensitive. In the solute‐balance model, the rainfall concentration Crain and in the age‐based model, the parameter controlling the rate of change of EC with age (λ) were the most sensitive parameter. Model parameters controlling the age mixes of both evapotranspiration and streamflow water fluxes (i.e., the SAS function parameters) were influential for the solute‐balance model. Little change in parameter sensitivity over time was found for the age‐based concentration relationship; however, the parameter sensitivity was quite dynamic over time for the solute‐balance approach. The overarching outcomes provide water quality modellers, engineers and managers greater insight into catchment functioning and its dependence on hydrological conditions.
Market supervisor monetary penalties for non‐compliance with informational requirements: Do investors care?
Authors: Kurek Bartosz , Górowski Ireneusz 
Published: May 2024

AbstractThis study measures and differentiates investors' responses to market supervisors' monetary penalties for non‐compliance with informational requirements for the capital market in Poland, broken down by the type of distorted information and the form of a breach. An event study was conducted to measure the information content of monetary penalties. We used a market model and tested the significance of abnormal daily returns using both parametric and non‐parametric tests. Cross‐sectional analyses were conducted to measure the determinants of market reactions. We employed two novel classifications of non‐compliance: by the type of distorted information (financial reporting information and other information) and by the form of a breach (failing to provide information and providing erroneous information). We contribute to the literature by finding that investors react negatively to monetary penalties imposed on companies for non‐compliance with financial reporting information requirements, whereas they do not react to such penalties for non‐compliance with other information requirements. We incorporate original variables that explain the magnitude of the market reaction and find that (i) the longer the distance between the breach and penalty imposition, the weaker the market reaction, and (ii) the greater the monetary penalty, the stronger the market reaction. We also find that both forms of breach lead to similar negative market reactions.
Low rectal resection for low rectal endometriosis and rectal adenocarcinoma: Are we discussing the same risks?
Authors: Volodarsky‐Perel Alexander , Roman Horace , Francois Marc Olivier , Jehaes Constance , Dennis Thomas , Kade Sandesh , Forestier Damien , Assenat Vincent , Merlot Benjamin , Denost Quentin 
Published: May 2024

AbstractObjectiveTo evaluate the rate and risk factors for anastomosis leakage in patients undergoing colorectal resection with low anastomosis for rectal endometriosis and rectal adenocarcinoma.MethodsA retrospective cohort study evaluating prospectively collected data was conducted. Patients undergoing colorectal resection for rectal endometriosis and rectal adenocarcinoma with low anastomosis (<7 cm from the anal verge [AV]) from September 2018 to January 2023 were included in the analysis. The main outcome was the rate of anastomosis leakage. A multivariate logistic regression was conducted to evaluate risk factors for anastomosis leakage in both groups.ResultsA total of 159 patients underwent colorectal resection with low anastomosis due to rectal endometriosis (n = 99) and rectal adenocarcinoma (n = 60). Patients with endometriosis were significantly younger than those with adenocarcinoma (35.7 ± 5.1 vs 63.7 ± 12.6; P = 0.001). The leakage rate was similar between the endometriosis (n = 12, 12.1%) and adenocarcinoma (n = 9, 15.0%) patients (P = 0.621). The anastomosis height less than 5 cm from the AV (adjusted odds ratio [aOR] 12.12, 95% confidence interval [CI] 2.24–23.54) was significantly associated with the anastomosis leakage. Protective stoma was associated with the decrease of the leakage risk (aOR 0.12, 95% CI 0.01–0.72). The type of disease (rectal endometriosis or adenocarcinoma) was not associated with the anastomosis leakage (aOR 2.87, 95% CI 0.34–21.23).ConclusionsDespite the different pathogenesis, the risk of anastomotic leakage was found to be similar between patients with low rectal endometriosis and those with rectal adenocarcinoma. These results must be considered by the gynecologist and colorectal surgeon to deliver proper information before rectal surgery for endometriosis.