bluuebunny/crossref_metadata_2025_split huggingface dataset:
Numerical Device Model for Organic Light‐Emitting Diodes Based on Thermally Activated Delayed Fluorescence
Authors: van der Zee Bas , Li Yungui , Wetzelaer Gert‐Jan A. H. , Blom Paul W. M. 
Published: February 2022

AbstractIn organic light‐emitting diodes (OLEDs) based on thermally activated delayed fluorescence (TADF), non‐emissive triplet excitons are converted to emissive singlet excitons via reverse intersystem crossing (rISC). To model the operation of TADF‐based OLEDs, quantification of the triplet population is therefore a prerequisite. A numerical drift‐diffusion model is presented for TADF OLEDs that next to singlet and triplet generation also includes the positional dependence of intersystem crossing, rISC and triplet‐triplet annihilation (TTA). As experimental model system, a single‐layer OLED is used based on the TADF emitter 9,10‐bis(4‐(9H‐carbazol‐9‐yl)−2,6‐dimethylphenyl)−9,10‐diboraanthracene that possesses nearly trap‐free transport and a high photoluminescence quantum yield. The model accurately describes the voltage dependence of the current density and external quantum efficiency (EQE), both as a function of temperature and active layer thickness. The model reveals that the steep increase in EQE at low voltage originates from emissive trap states, whereas the efficiency decrease at high voltage is dominated by TTA, with a temperature independent rate constant of 7 ± 3 × 10–18 m3 s–1. The model allows us to quantitatively disentangle the various contributions of direct and trap‐assisted recombination as well as recombination following rISC to the EQE, providing a useful tool for further optimization of TADF OLEDs.
Band Engineering Induced Conducting 2H‐Phase MoS2 by PdSRe Sites Modification for Hydrogen Evolution Reaction
Authors: Luo Zhaoyan , Li Junjie , Li Yongliang , Wu Duojie , Zhang Lei , Ren Xiangzhong , He Chuanxin , Zhang Qianling , Gu Meng , Sun Xueliang 
Published: February 2022

AbstractThe electronic band structure of MoS2 exerts far‐ranging effects on the applications of these materials, ranging from chemical catalysis, electronic, and magnetic behaviors. However, the underlying relationship between the electronic band structure and activity is largely unknown in heterogeneous catalysis including the hydrogen evolution reaction, partly due to the lack of a controllable methodology to achieve desirable electronic band structures in the 2H‐phase MoS2. Herein it is demonstrated that dual dopants can engineer the band structure of MoS2 by substituting into the adjacent Mo sites. Specifically, these constructed PdRe dimers bridged by sulfur (PdSRe sites) introduce conducting electronic states around the Fermi level to increase the metallic characteristics of MoS2, resulting in metallic‐like behavior, which is initially semiconducting. Furthermore, the efficacy of inducing a phase conversion from 2H to metallic 1T is higher for codoping with dual dopants as compared to that for the use of a single dopant, thereby generating more intrinsically active PdS*Mo sites to further increase active sites density. Ultimately, this leads to the MoS2 catalyst showing a low overpotential of 46 mV at a current density of 10 mA cm−2 and a high exchange current density of 1.524 mA cm−2, along with superior operating durability.
Understanding SNAP use patterns among older adults
Authors: Giordono Leanne , Rothwell David W. , Grutzmacher Stephanie , Edwards Mark 
Published: February 2022

AbstractParticipation rates by older adults in the Supplemental Nutrition Assistance Program (SNAP) have increased since 2010 but remain lower than other groups despite high food insecurity. This study examines patterns of SNAP participation among older adults aged 51–69 years. Using longitudinal SNAP administrative data from Oregon (2014–2018), we find that older adults with long‐term SNAP receipt (>55 months) represent the majority of this group at any given time, suggesting that lower participation rates likely reflect challenges of take‐up, rather than persistence. But younger cohorts (ages 51–59) experience lower persistence than older cohorts (ages 60–69), suggesting that approaching retirement presents a distinct set of challenges.
Legume cover crop type and termination method effects on labile soil carbon and nitrogen and aggregation
Authors: Bloszies Sean A. , Reberg‐Horton S. Chris , Heitman Joshua L. , Woodley Alex L. , Grossman Julie M. , Hu Shuijin 
Published: February 2022

AbstractGrowers use cover crops to provide nutrients for crops and build soil organic matter (SOM). Termination methods may alter the effects of cover crops on soil labile C and N. We examined how two cover crops and three termination methods affected soil microbes, soil aggregates, and C and N pools in an organic grain system. We compared crimson clover (Trifolium incarnatum L.) (CC), hairy vetch (Vicia villosa Roth) (HV), and a control together with disking, mowing, or a roller‐crimper for effects on hot‐water‐extractable carbohydrates, microbial biomass carbon (MBC) and microbial biomass nitrogen (MBN), potentially mineralizable C and N, and aggregation (quantified by mean weight diameter [MWD]). Disking comprised flail mowing plots and then cultivating. Roller‐crimping occurred via a roller with blades. Vetch soil contained 14% higher MBC than no cover crop pretermination, possibly because of enhanced rhizodeposition. Planting CC resulted in 44% higher MBC than no cover crop a week after termination, likely due to its higher biomass C/N ratio. Disking decreased MWD relative to flail mowing in no cover crop soils at 4 wk after termination across both years at 0‐to‐5‐cm depth. In addition, MWD was lower under CC than under no cover crop for both the flail mowed and roller‐crimped treatments at 4 wk after termination across both years from 0 to 5 cm. This is possibly due to enhanced desiccation of the soil in bare plots after termination. Our results indicate that quantity and quality of biomass of different legume species, rather than termination methods, dominated effects on labile C.
Towards artificial intelligence at scale in the chemical industry
Authors: Chiang Leo H. , Braun Birgit , Wang Zhenyu , Castillo Ivan 
Published: February 2022

AbstractIn the Industry 4.0 era, the chemical industry is embracing broad adoption of artificial intelligence (AI) and machine learning (ML) methods. This article provides a holistic view of how the industry is transforming digitally towards AI at scale. First, a historical perspective on how the industry used AI to aid humans in better decision‐making is shown. Then state‐of‐the‐art AI research addressing industrial needs on reliability and safety, process optimization, supply chain, material discovery, and reaction engineering is highlighted. Finally, a vision of the plant of the future is illustrated with critical components of AI‐ready culture, model life cycle management, and renewed role of humans in chemical manufacturing.
Benchmark study of reinforcement learning in controlling and optimizing batch processes
Authors: Zhu Wenbo , Castillo Ivan , Wang Zhenyu , Rendall Ricardo , Chiang Leo H. , Hayot Philippe , Romagnoli Jose A. 
Published: February 2022

AbstractIn this article, multiple reinforcement learning (RL) methods such as value‐based, policy‐based, and actor‐critic algorithms are investigated for typical control tasks found in the chemical industries. Through a critical assessment of these novel techniques, their main advantages are highlighted, but also the challenges that still need to be resolved are discussed. Two batch control tasks are used as benchmarks, namely, production maximization, and setpoint control. Using these testing environments, a direct comparison of different RL approaches is presented, which could guide the algorithm selection in future RL applications for batch process control. Furthermore, the results obtained with a traditional control method, model predictive control (MPC), are shown to provide a baseline for comparison with RL algorithms. The results show that RL has significant applicability in various control tasks and has comparable control performance to traditional methods but with a lower online computational cost. A batch bioreactor simulation and a simulation of an industrial polyol process are used for illustration purposes.
Severe pancreatic injury with total disruption of main pancreatic duct successfully managed by multi‐stage endoscopic therapy: a case report
Authors: Ito Kei , Endo Akira , Kobayashi Masanori , Otomo Yasuhiro 
Published: February 2022

BackgroundThe management of pancreatic injury is not well‐established. Recently, endoscopic therapy has been reported as a treatment option for main pancreatic duct disruption.Case PresentationA 68‐year‐old man presented to our hospital and was diagnosed with severe traumatic pancreatic injury that developed 2 days prior. Endoscopic retrograde cholangiopancreatography revealed main pancreatic duct disruption. Although initial stenting to the distal main pancreatic duct was not achieved because of the widespread intermediate fluid collection, an endoscopic naso‐pancreatic drainage tube was successfully inserted into via the main duodenal papilla. After drainage, the endoscopic naso‐pancreatic drainage tube was replaced with an endoscopic retrograde pancreatic drainage tube, and a stent was successfully placed into the distal main pancreatic duct via the minor papilla.ConclusionWe report a case of severe pancreatic injury managed using multi‐stage endoscopic therapy that could be a possible treatment strategy for pancreatic injury with total main pancreatic duct disruption.
Potassium Aluminyl Promoted Carbonylation of Ethene
Authors: Evans Matthew J. , Neale Samuel E. , Anker Mathew D. , McMullin Claire L. , Coles Martyn P. 
Published: February 2022

AbstractThe potassium aluminyl [K{Al(NONDipp)}]2([NONDipp]2−=[O{SiMe2NDipp}2]2−, Dipp=2,6‐iPr2C6H3) activates ethene towards carbonylation with CO under mild conditions. An isolated bis‐aluminacyclopropane compound reacted with CO via carbonylation of an Al−C bond, followed by an intramolecular hydrogen shift to form K2[Al(NONDipp)(μ‐CH2CH=CO‐1κ2C1,3‐2κO)Al(NONDipp)Et]. Restricting the chemistry to a mono‐aluminium system allowed isolation of [Al(NONDipp)(CH2CH2CO‐κ2C1,3)]−, which undergoes thermal isomerisation to form the [Al(NONDipp)(CH2CH=CHO‐κ2C,O)]−anion. DFT calculations highlight the stabilising influence of incorporated benzene at multiple steps in the reaction pathways.
The Protein‐Templated Synthesis of Enzyme‐Generated Aptamers
Authors: Vacacela Julio , Schaap‐Johansen Anna‐Lisa , Manikova Patricia , Marcatili Paolo , Prado Marta , Sun Yi , Ashley Jon 
Published: February 2022

AbstractInspired by the chemical synthesis of molecularly imprinted polymers, we demonstrated for the first time, the protein‐target mediated synthesis of enzyme‐generated aptamers (EGAs). We prepared pre‐polymerisation mixtures containing different ratios of nucleotides, an initiator sequence and protein template and incubated each mixture with terminal deoxynucleotidyl transferase (TdT). Upon purification and rebinding of the EGAs against the target, we observed an enhancement in binding of templated‐EGAs towards the target compared to a non‐templated control. These results demonstrate the presence of two primary mechanisms for the formation of EGAs, namely, the binding of random sequences to the target as observed in systematic evolution of ligands by exponential enrichment (SELEX) and the dynamic competition between TdT enzyme and the target protein for binding of EGAs during synthesis. The latter mechanism serves to increase the stringency of EGA‐based screening and represents a new way to develop aptamers that relies on rational design.
Ferroelectric Lithography in Single‐Component Organic Enantiomorphic Ferroelectrics
Authors: Zhang Han‐Yue , Jiang Huan‐Huan , Zhang Yao , Zhang Nan , Xiong Ren‐Gen 
Published: February 2022

AbstractOrganic ferroelectrics are flexible, lightweight, and bio‐friendly, promising for bio‐harmonized electronic devices, while their ferroelectric lithography remains relatively unexplored. Here, by introducing homochirality and ZE photoisomerization, we obtained a pair of organic enantiomorphic ferroelectrics, di(benzylamino)‐substituted derivatives of muconic acids, the first ferroelectrics in the muconic family. Their ferroelectric and chiral features were confirmed by the polarization–electric field hysteresis loops and circular dichroism spectra, respectively. Piezoresponse force microscopy measurements demonstrate that the desired domain structure can be precisely achieved by applying a local electric field on a predefined pattern in their thin films. Moreover, thermogravimetric analyses reveal that their ferroelectricity can persist up to above 550 K. The precise pattern lithography and excellent thermal stability make them competitive candidates for ferroelectric lithography.
Bioinspired Total Synthesis of (+)‐Euphorikanin A
Authors: Chen Zhuang , Zhao Kuan , Jia Yanxing 
Published: February 2022

AbstractWe have achieved a bioinspired total synthesis of (+)‐euphorikanin A, which possesses an intriguing and complex 5/6/7/3‐fused tetracyclic skeleton bearing a bridged [3.2.1]‐γ‐lactone moiety. Key transformations include stereoselective alkylation and aldol condensation to install the main stereocenters, an intramolecular nucleophile‐catalyzed aldol lactonization of carboxylic acid–ketone to assemble the five‐membered ring, a McMurry coupling to construct the seven‐membered ring, and a biomimetic benzilic acid type rearrangement to form the bridged [3.2.1]‐γ‐lactone moiety.
Biocatalytic Asymmetric Construction of Secondary and Tertiary Fluorides from β‐Fluoro‐α‐Ketoacids**
Authors: Fang Jason , Turner Laura E. , Chang Michelle C. Y. 
Published: February 2022

AbstractFluorine is a critical element for the design of bioactive compounds, driving advances in selective and sustainable fluorination. However, stereogenic tertiary fluorides pose a synthetic challenge and are thus present in only a few approved drugs (fluticasone, solithromycin, and sofosbuvir). The aldol reaction of fluorinated donors provides an atom‐economical approach to asymmetric C−F motifs via C−C bond formation. We report that the type II pyruvate aldolase HpcH and engineered variants perform addition of β‐fluoro‐α‐ketoacids (including fluoropyruvate, β‐fluoro‐α‐ketobutyrate, and β‐fluoro‐α‐ketovalerate) to diverse aldehydes. The reactivity of HpcH towards these fluoro‐donors grants access to enantiopure secondary or tertiary fluorides. In addition to representing the first synthesis of tertiary fluorides via biocatalytic carboligation, the afforded products could improve the diversity of fluorinated building blocks and enable the synthesis of fluorinated drug analogs.
Uncertainty, shock and anger: Recent loss experiences of first‐wave COVID‐19 pandemic in Italy
Authors: Cipolletta Sabrina , Entilli Lorenza , Filisetti Sara 
Published: February 2022

AbstractThe aim of this study is to explore qualitatively bereavement experiences of family members who have lost a significant other to coronavirus disease 2019 (COVID‐19) in relation to mourners' needs and resources. Twenty individuals bereaved by the first wave of COVID‐19 from the most heavily impacted Italian region were interviewed via video call between 1 and 3 months after their loss. Through a thematic analysis, four main themes were identified: reconstructions of the loss experience, responses to grief, resources and looking forward. The suddenness of the death and lack of farewell by means of a funeral prevented participants from realizing the loss and undertaking a meaning‐making process. When anger was the main reaction to the loss, mourners focussed all their attention on denouncing medical and government institutions. Acceptance occurred particularly in those who found a way to share their grief and use it as a turning point. Participants relied mainly on informal support offered virtually, but mourners may have sought out in‐person comfort in the long term. The results of this study propose new insights for COVID‐19 bereavement support and trace the path for health promotion within a community shook by a communal grief experience. Please refer to the Supplementary Material section to find this article's Community and Social Impact Statement
Structure Optimization of the Toxic Conformation Model of Amyloid β42 by Intramolecular Disulfide Bond Formation
Authors: Matsushima Yuka , Irie Yumi , Kageyama Yusuke , Bellier Jean‐Pierre , Tooyama Ikuo , Maki Takahito , Kume Toshiaki , Yanagita Ryo C. , Irie Kazuhiro 
Published: February 2022

AbstractAmyloid β (Aβ) oligomers play a critical role in the pathology of Alzheimer's disease. Recently, we reported that a conformation‐restricted Aβ42 with an intramolecular disulfide bond through cysteine residues at positions 17/28 formed stable oligomers with potent cytotoxicity. To further optimize this compound as a toxic conformer model, we synthesized three analogues with a combination of cysteine and homocysteine at positions 17/28. The analogues with Cys‐Cys, Cys‐homoCys, or homoCys‐Cys, but not the homoCys‐homoCys analogue, exhibited potent cytotoxicity against SH‐SY5Y and THP‐1 cells even at 10 nM. In contrast, the cytotoxicity of conformation‐restricted analogues at positions 16/29 or 18/27 was significantly weaker than that of wild‐type Aβ42. Furthermore, thioflavin‐T assay, non‐denaturing gel electrophoresis, and morphological studies suggested that the majority of these conformation‐restricted analogues exists in an oligomeric state in cell culture medium, indicating that the toxic conformation of Aβ42, rather than the oligomeric state, is essential to induce cytotoxicity.
Fetal heart rate tracing interpretation in cases of fetal heart block: A case series
Authors: Tongprasert Fuanglada , Srisupundit Kasemsri , Luewan Suchaya , Traisrisilp Kuntharee , Jatavan Phudit , Tongsong Theera 
Published: February 2022

AbstractSimple assessment of FHR baseline variability can differentiate second‐degree heart block (SHB) from complete heart block (CHB). In cases of SHB, antepartum NST can be reliably used for fetal surveillance. Intrapartum assessment of FHR variability and accelerations is useful to select cases for safe vaginal delivery.
Tracheobronchial aspergillosis presenting with black mucus plugs and tracheal ulcers
Authors: Mishima Yuka , Nosaka Nobuyuki , Oi Keiji , Gu Yoshiaki , Arai Hirokuni 
Published: February 2022

AbstractTracheobronchial aspergillosis is a rare but lethal disease with characteristic findings of tracheal plaques and ulcers. It requires appropriate airway management for possible tracheal obstruction with the black mucus plug.
Subcutaneous panniculitis‐like T‐cell lymphoma in a young girl presenting with periorbital edema and fever: A case report
Authors: Nourbakhsh Seyed Mohamad Kazem , Bahadoram Mohammad , Kosari Farid , Jafari Mehrdad , Aslani Nahid , Hassanzadeh Shakiba 
Published: February 2022

AbstractSubcutaneous panniculitis‐like T‐cell lymphoma is a rare and highly malignant extra‐nodal lymphoma. It has a wide range of clinical presentations (such as periorbital swelling as in our case) and should be considered in the differential diagnosis of systemic lupus erythematosus, especially in children.
Geographic access to lung cancer screening among eligible adults living in rural and urban environments in the United States
Authors: Sahar Liora , Douangchai Wills Vanhvilai L. , Liu Ka Kit (Antonio) , Fedewa Stacey A. , Rosenthal Lauren , Kazerooni Ella A. , Dyer Debra S. , Smith Robert A. 
Published: February 2022

BackgroundAlthough recommended lung cancer screening with low‐dose computed tomography scanning (LDCT) reduces mortality among high‐risk adults, annual screening rates remain low. This study complements a previous nationwide assessment of access to lung cancer screening within 40 miles by evaluating differences in accessibility across rural and urban settings for the population aged 50 to 80 years and a subset eligible population based on the 2021 US Preventive Services Task Force LDCT lung screening recommendations.MethodsDistances from population centers to screening facilities (American College of Radiology Lung Cancer Screening Registry) were calculated, and the number of individuals who had access within graduating distances, including 10, 20, 40, 50, and 100 miles, were estimated. Census tract results were aggregated to counties, and both geographies were classified with rural‐urban schemas.ResultsApproximately 5% of the eligible population did not have access to lung cancer screening facilities within 40 miles; however, different patterns of accessibility were observed at different distances, between regions, and across rural‐urban environments. Across all distances and geographies, there was a larger percentage of the population in rural geographies with no access. Although the rural population represented approximately 8% of the eligible population, the larger percentage of the rural population with no access was noteworthy and translated into a larger number of individuals with no access at longer distance thresholds (≥40 miles).ConclusionsDisparities in access should be examined as both percentages of the population and numbers of individuals with no access in order to tailor interventions to communities and increase access. Geospatial analysis at the census tract level is recommended to help to identify optimal focus areas and reach the most people.Lay Summary

As annual lung cancer screening rates remain low, this study examines access to lung cancer screening nationwide and across rural and urban settings.

A geographic information system network analysis of census tract–level populations is used to estimate access at different distances, including 10, 20, 40, 50, and 100 miles, and the results are aggregated to counties.

Approximately 5% of the eligible population does not have access to screening facilities within 40 miles; however, different patterns of accessibility are observed at different distances, between regions, and across rural‐urban environments.

Across all distances and geographies, there is a larger percentage of the population in rural geographies with no access.