bluuebunny/crossref_metadata_2025_split huggingface dataset:
Metal‐Free and Open‐Air Arylation Reactions of Diaryliodonium Salts for DNA‐Encoded Library Synthesis
Authors: Xu Hongtao , Tan Tingting , Zhang Yiyuan , Wang Yan , Pan Kangyin , Yao Ying , Zhang Shuning , Gu Yuang , Chen Wanting , Li Jie , Dong Hewei , Meng Yu , Ma Peixiang , Hou Wei , Yang Guang 
Published: July 2022

AbstractA successful DNA‐encoded library (DEL) will consist of diverse skeletons and cover chemical space as comprehensive as possible to fully realize its potential in drug discovery and chemical biology. However, the lack of versatile on‐DNA arylation methods for phenols that are less nucleophilic and reactive poses a great hurdle for DEL to include diaryl ether, a privileged chemotype in pharmaceuticals and natural products. This work describes the use of “substrate activation” approach to address the arylation of DNA‐conjugated phenols. Diaryliodonium salt, a highly electrophilic and reactive arylation reagent, is employed as Ar+ sources to ensure highly selective on‐DNA arylation of phenols and oximes with both high yields and DNA fidelity. Notably, the new on‐DNA arylation reaction can be applied to the late‐stage modification of peptides containing tyrosine side‐chain and to synthesize DNA‐tagged analogues of existing drug molecules such as sorafenib, a known pan‐kinase inhibitor. The new on‐DNA diaryliodonium salts chemistry affords a greater flexibility in DEL design and synthesis.
Simultaneously Suppressing Charge Recombination and Decomposition of Perovskite Solar Cells by Conjugated Covalent Organic Frameworks
Authors: Nie Riming , Chu Weicun , Li Zhongping , Li He , Chen Shanshan , Chen Yaqing , Zhang Zhuhua , Liu Xiaoming , Guo Wanlin , Seok Sang Il 
Published: July 2022

AbstractThe power conversion efficiency (PCE) of perovskite solar cells (PSCs) has rapidly increased over the past 10 years. However, along with further efficiency improvements, it is necessary to improve the long‐term stability of perovskite materials, which limits the commercialization of PSCs. Therefore, it is urgent to find ways to simultaneously suppress charge recombination and degradation of perovskite materials. Here, two covalent organic frameworks (COFs) are synthesized by reacting thieno[3,2‐b]thiophene‐2,5‐dicarbaldehyde (TTDA) with 1,3,5‐tris(4‐aminophenyl)benzene (TAPB) or 2,4,6‐tris(4‐aminophenyl)‐1,3,5‐triazine (TTA). The addition of these two COFs to the perovskite layer allows for more efficient charge separation through spatially separated frontier orbitals, and can also inhibit the degradation of the FAPbI3 layer and the formation of δ‐FAPbI3. The PSCs with TTDA‐TTA‐COF exhibit higher efficiency and open‐circuit voltage than those with TTDA‐TAPB‐COF. This is attributed to the better crystallization of perovskites induced by stronger well‐conjugated properties and π–π interactions in TTDA‐TTA‐COF. The champion PSC with TTDA‐TTA‐COF exhibits a PCE of 23.35% and excellent long‐term stability. To the best of one's knowledge, this is the highest efficiency among PSCs fabricated using crystalline organic frameworks as additives. This work provides a new route to fabricate efficient and stable PSCs by incorporating proper COFs.
A Benzo[1,2‐b:4,5‐b′]Difuran Based Donor Polymer Achieving High‐Performance (>17%) Single‐Junction Organic Solar Cells with a Fill Factor of 80.4%
Authors: Yi Jicheng , Pan Mingao , Chen Lu , Chen Yuzhong , Angunawela Indunil Chathurangani , Luo Siwei , Zhang Ting , Zeng Anping , Chen Jian , Qi Zhenyu , Yu Han , Liu Wei , Lai Joshua Yuk Lin , Kim Ha Kyung , Zhu Xunjin , Ade Harald , Lin Haoran , Yan He 
Published: July 2022

AbstractIn the field of non‐fullerene organic solar cells (OSCs), most of the promising polymer donors are based on benzo[1,2‐b:4,5‐b′]dithiophene (BDT) units while benzo[1,2‐b:4,5‐b′]difuran (BDF)‐based polymers have drawn less attention since the efficiencies of BDF polymer‐based devices are generally lower than those of BDT polymer‐based ones. In this contribution, the BDT unit in a polymer donor named D18 is replaced with a BDF unit, and a new polymer named D18‐Fu is synthesized. As a highly‐crystalline molecule named Y6‐1O is chosen as the acceptor, the efficiency of binary devices based on D18‐Fu can reach 16.38%. Furthermore, when one of fullerene derivatives PC71BM is added, the ternary devices based on D18‐Fu achieve an efficiency of 17.07% and a high fill factor (FF) of 80.4%, both of which are the highest values among those of BDF polymer‐based devices. For comparison, D18‐based ternary devices show an inferior efficiency of 15.61% mainly due to the lower FF of 73.9%. Subsequent characterization reveals that D18‐Fu possesses a more coplanar molecular geometry, leading to better morphology and higher charge mobility for a promising FF. The high performance shown in this work demonstrates the potential role of BDF units in the design of polymer donors for highly efficient OSCs.
A Ratiometric Photoacoustic Probe with a Reversible Response to Hydrogen Sulfide and Hydroxyl Radicals for Dynamic Imaging of Liver Inflammation
Authors: Wu Luyan , Zeng Wenhui , Ishigaki Yusuke , Zhang Junya , Bai He , Harimoto Takashi , Suzuki Takanori , Ye Deju 
Published: July 2022

AbstractReversible imaging probes that allow for the dynamic visualization of the redox cycle between hydroxyl radical (⋅OH) and hydrogen sulfide (H2S) are vital to probe the redox imbalance‐involved pathological process in vivo. Herein, we report a reversible ratiometric photoacoustic (PA) imaging nanoprobe (1‐PAIN) for the real‐time imaging of ⋅OH/H2S redox cycle in vivo.1‐PAIN displays a low PA ratio between 690 and 825 nm (PA690/PA825), which significantly increases by ≈5‐fold upon oxidation by ⋅OH, and is switched back to the initially low PA690/PA825value upon reduction by H2S.1‐PAIN could dynamically report on the hepatic ⋅OH production in mice during the lipopolysaccharide (LPS)‐induced liver inflammation process, and visualize hepatic H2S generation during theN‐acetyl cysteine (NAC)‐induced anti‐inflammation process.1‐PAIN can act as a useful tool to probe the redox state in living biology, beneficial for the study of redox imbalance‐related diseases.
Interval estimator for uncertain descriptor systems: a block diagonal transformation‐based solution
Authors: Liu Longwen , Xie Wei , Zhang Langwen 
Published: July 2022

AbstractThis paper investigates an interval observer (IO) design technique for a class of continuous‐time descriptor systems with bounded uncertainties. By adopting a block diagonal transformation, these constraints on the descriptor system cooperativity and the system sensor noise are well relaxed under a framework of the descriptor IO dynamic structure. Moreover, the sufficient existence condition of the descriptor IO for any descriptor system more than just the detectable or regular ones is formulated as the rank condition. By means of the elementary transformation, the rank condition is further transformed into a set of constrained matrix equations, and a valid constructive design algorithm is proposed under the stepwise parameter design process. Finally, the correctness and superiority of the obtained methods are illustrated through two simulation examples.
Data Specifications for Battery Manufacturing Digitalization: Current Status, Challenges, and Opportunities
Authors: Zanotto Franco M. , Dominguez Diana Zapata , Ayerbe Elixabete , Boyano Iker , Burmeister Christine , Duquesnoy Marc , Eisentraeger Marlene , Montaño Jonathan Florez , Gallo‐Bueno Alfonso , Gold Lukas , Hall Florian , Kaden Nicolaj , Muerkens Bernhard , Otaegui Laida , Reynier Yvan , Stier Simon , Thomitzek Matthias , Turetskyy Artem , Vallin Nicolas , Wessel Jacob , Xu Xukuan , Abbasov Jeyhun , Franco Alejandro A. 
Published: July 2022

AbstractLithium‐ion battery (LIB) manufacturing requires a pilot stage that optimizes its characteristics. However, this process is costly and time‐consuming. One way to overcome this is to use a set of computational models that act as a digital twin of the pilot line, exchanging information in real‐time that can be compared with measurements to correct parameters. Here we discuss the parameters involved in each step of LIB manufacturing, show available computational modeling approaches, and discuss details about practical implementation in terms of software. Then, we analyze these parameters regarding their criticality for modeling set‐up and validation, measurement accuracy, and rapidity. Presenting this in an understandable format allows identifying missing aspects, remaining challenges, and opportunities for the emergence of pilot lines integrating digital twins. Finally, we present the challenges of managing the data produced by these models. As a snapshot of the state‐of‐the‐art, this work is an initial step towards digitalizing battery manufacturing pilot lines, paving the way toward autonomous optimization.
The clinical relative biological effectiveness and prostate‐specific antigen kinetics of carbon‐ion radiotherapy in low‐risk prostate cancer
Authors: Kang Yu‐Mei , Ishikawa Hitoshi , Inaniwa Taku , Iwai Yuma , Matsufuji Naruhiro , Kasuya Goro , Okonogi Noriyuki , Liu Yu‐Ming , Chao Yee , Wakatsuki Masaru , Tsujii Hirohiko , Tsuji Hiroshi 
Published: July 2022

AbstractBackgroundTo evaluate the clinical relative biological effectiveness (RBE) of carbon‐ion radiotherapy (C‐ion RT) for prostate cancer.MethodsThe records of 262 patients with low‐risk prostate cancer (median age, 65 [47–80] years) treated with C‐ion RT at QST Hospital, National Institutes for Quantum Science and Technology in Japan during 2000–2018 were reviewed retrospectively. Four different protocol outcomes and prostate‐specific antigen (PSA) responses were evaluated. The median follow‐up was 8.4 years. The Kaplan–Meier method was used to estimate the biochemical or clinical failure‐free rate (BCFFR). Clinical RBE was calculated using the tumor control probability model.ResultsThe 5‐, 7‐, and 10‐year BCFFRs were 91.7%, 83.8%, and 73.2%, respectively. The 10‐year BCFFRs of patients who received C‐ion RT at 66 Gy (RBE) in 20 fractions, 63 Gy (RBE) in 20 fractions, and 57.6 Gy (RBE) in 16 fractions were 81.4%, 70.9%, and 68.9%, respectively. The PSA level and density during follow‐up were better in the patients treated with the lower fraction size. A higher PSA nadir and shorter time to PSA nadir were risk factors for biochemical or clinical failure by multivariate Cox regression. The tumor control probability analysis showed that the estimated clinical RBE values to achieve an 80% BCFFR at 10 years for 20, 16, and 12 fractions were 2.19 (2.18–2.24), 2.16 (2.14–2.23), and 2.12 (2.09–2.21), respectively.ConclusionsUsing clinical data from low‐risk prostate cancer patients, we showed the clinical RBE of C‐ion RT decreased with increasing dose per fraction.
A case report of McCune–Albright syndrome with hepatic manifestations
Authors: Haddadi Mohammad , Lal Kheirkhah Elahe , Ansari Mojgan , Ahmadzade Samieh , Taraz Zeinab , Yazdi Saeid 
Published: July 2022

AbstractMcCune–Albright syndrome is a non‐hereditary disease characterized by café‐au‐lait skin spots, fibrous dysplasia of bone, and endocrinopathies. We report a boy with a history of repeated hospitalizations from birth due to severe jaundice and hyperthyroidism. At the age of 2 years, he suffered from a proximal left femoral fracture. During the follow‐up, liver function tests were abnormal. Considering the clinical and paraclinical findings, the patient was diagnosed with McCune–Albright syndrome.
Corrosion inhibition of carbon steel in artificial seawater by caprylate
Authors: Nwanebu Emmanuel Onyekachi , Omanovic Sasha 
Published: July 2022

AbstractThe corrosion inhibition efficiency of sodium caprylate (SC) in protecting carbon steel (CS) in aqueous 3.5 wt.% NaCl was studied. SC was found to enable good corrosion protection of CS, yielding a maximum corrosion inhibition efficiency of 80 ± 2%. The inhibition efficiency was shown to be directly proportional to the SC surface coverage, characterized by a two‐step adsorption isotherm. The adsorption of SC on CS in the lower SC concentration region was found to follow the Langmuir adsorption isotherm and the first‐order reversible adsorption kinetics. The corresponding Gibbs free energy of SC adsorption was determined to be −23.8 kJ · mol−1, indicating a highly spontaneous adsorption process. The scanning electron microscopy imaging of the SC‐inhibited CS showed that the surface exhibited good corrosion stability during a 72 h exposure to the test medium.
Durvalumab as monotherapy and in combination therapy in patients with lymphoma or chronic lymphocytic leukemia: The FUSION NHL 001 trial
Authors: Casulo Carla , Santoro Armando , Cartron Guillaume , Ando Kiyoshi , Munoz Javier , Le Gouill Steven , Izutsu Koji , Rule Simon , Lugtenburg Pieternella , Ruan Jia , Arcaini Luca , Casadebaig Marie‐Laure , Fox Brian , Kilavuz Nurgul , Rettby Nils , Dell'Aringa Justine , Taningco Lilia , Delarue Richard , Czuczman Myron , Witzig Thomas 
Published: July 2022

AbstractBackgroundStudies suggest that immune checkpoint inhibitors may represent a promising strategy for boosting immune responses and improving the antitumor activity of standard therapies in patients with relapsed/refractory hematologic malignancies.AimsPhase 1/2 FUSION NHL 001 was designed to determine the safety and efficacy of durvalumab, an anti‐programmed death ligand 1 (PD‐L1) antibody, combined with standard‐of‐care therapies for lymphoma or chronic lymphocytic leukemia (CLL).Methods and ResultsThe primary endpoints were to determine the recommended phase 2 dose of the drugs used in combination with durvalumab (durvalumab was administered at the previously recommended dose of 1500 mg every 4 weeks) and to assess safety and tolerability. Patients were enrolled into one of four arms: durvalumab monotherapy (Arm D) or durvalumab in combination with lenalidomide ± rituximab (Arm A), ibrutinib (Arm B), or rituximab ± bendamustine (Arm C). A total of 106 patients with relapsed/refractory lymphoma were enrolled. All but two patients experienced at least one treatment‐emergent adverse event (TEAE); those not experiencing a TEAE were in Arm C (diffuse large B‐cell lymphoma [DLBCL]) and Arm D (DLBCL during the durvalumab monotherapy treatment period). No new safety signals were identified, and TEAEs were consistent with the respective safety profiles for each study treatment. Across the study, patients with follicular lymphoma (FL; n = 23) had an overall response rate (ORR) of 59%; ORR among DLBCL patients (n = 37) was 18%. Exploratory biomarker analysis showed that response to durvalumab monotherapy or combination therapy was associated with higher interferon‐γ signature scores in patients with FL (p = .02).ConclusionDurvalumab as monotherapy or in combination is tolerable but requires close monitoring. The high rate of TEAEs during this study may reflect on the difficulty in combining durvalumab with full doses of other agents. Durvalumab alone or in combination appeared to add limited benefit to therapy.
Structure and Orientation of Water and Choline Chloride Molecules around a Methane Hydrophobe: A Computer Simulation Study
Authors: Nanavare Pooja , Choudhury Asha Rani , Sarkar Soham , Maity Atanu , Chakrabarti Rajarshi 
Published: July 2022

AbstractRecent studies have reported manifold industrial applications of aqueous choline chloride (ChCl) solution as an alternative to deep eutectic solvent. ChCl also serves as a protecting co‐solvent for proteins by restricting urea to approach the protein surface and thereby maintaining the water structure around the protein. However, a detailed molecular‐level picture of the ChCl and water, even in the absence of urea around a representative hydrophobe is largely lacking. This motivates us to probe the effect of varying wt % of ChCl on the occupancy and orientations of the constituents around a representative solute like methane using computer simulations. Accumulation of water molecules and preferential exclusion of ChCl from the surface of methane perturb the tetrahedral geometry of water around it. We find a tangential alignment of the polar part of the ChCl molecules that interact with water, whereas its hydrophobic part is preferentially facing the methane. With an increase in ChCl wt %, a disruption in the tetrahedrality is evident for water molecules accompanied by a reduction in hydrogen bonds between water pairs in the solution. In short, ChCl induces crowding and modifies the microscopic arrangement and hydrogen bonding structure of the water around the methane and beyond.
Enhanced nuclear localization of phosphorylated MLKL predicts adverse events in patients with dilated cardiomyopathy
Authors: Fujita Yugo , Yano Toshiyuki , Kanamori Hiromitsu , Nagahara Daigo , Muranaka Atsuko , Kouzu Hidemichi , Mochizuki Atsushi , Koyama Masayuki , Nagano Nobutaka , Fujito Takefumi , Nishikawa Ryo , Kamiyama Naoyuki , Tanaka Marenao , Kuno Atsushi , Tanno Masaya , Miura Tetsuji 
Published: July 2022

AbstractAimsThe role of necroptosis in dilated cardiomyopathy (DCM) remains unclear. Here, we examined whether phosphorylation of mixed lineage kinase domain‐like protein (MLKL), an indispensable event for execution of necroptosis, is associated with the progression of DCM.Methods and resultsPatients with DCM (n = 56, 56 ± 15 years of age; 68% male) were enrolled for immunohistochemical analyses of biopsies. Adverse events were defined as a composite of death or admission for heart failure or ventricular arrhythmia. Compared with the normal myocardium, increased signals of MLKL phosphorylation were detected in the nuclei, cytoplasm, and intercalated discs of cardiomyocytes in biopsy samples from DCM patients. The phosphorylated MLKL (p‐MLKL) signal was increased in enlarged nuclei or nuclei with bizarre shapes in hypertrophied cardiomyocytes. Nuclear p‐MLKL level was correlated negatively with septal peak myocardial velocity during early diastole (r = −0.327, P = 0.019) and was correlated positively with tricuspid regurgitation pressure gradient (r = 0.339, P = 0.023), while p‐MLKL level in intercalated discs was negatively correlated with mean left ventricular wall thickness (r = −0.360, P = 0.014). During a median follow‐up period of 3.5 years, 10 patients (18%) had adverse events. To examine the difference in event rates according to p‐MLKL expression levels, patients were divided into two groups by using the median value of nuclear p‐MLKL or intercalated disc p‐MLKL. A group with high nuclear p‐MLKL level (H‐nucMLKL group) had a higher adverse event rate than did a group with low nuclear p‐MLKL level (L‐nucMLKL group) (32% vs. 4%, P = 0.012), and Kaplan–Meier survival curves showed that the adverse event‐free survival rate was lower in the H‐nucMLKL group than in the L‐nucMLKL group (P = 0.019 by the log‐rank test). Such differences were not detected between groups divided by a median value of intercalated disc p‐MLKL. In δ‐sarcoglycan‐deficient (Sgcd−/−) mice, a model of DCM, total p‐MLKL and nuclear p‐MLKL levels were higher than in wild‐type mice.ConclusionThe results suggest that increased localization of nuclear p‐MLKL in cardiomyocytes is associated with left ventricular diastolic dysfunction and future adverse events in DCM.
Prognostic significance of obstructive coronary artery disease in patients admitted with acute decompensated heart failure: the ARIC study community surveillance
Authors: Chunawala Zainali S. , Qamar Arman , Arora Sameer , Pandey Ambarish , Fudim Marat , Vaduganathan Muthiah , Mentz Robert J. , Bhatt Deepak L. , Caughey Melissa C. 
Published: July 2022

AimsWe aimed to investigate the impact of obstructive coronary artery disease (CAD) in patients with acute decompensated heart failure (ADHF), and examine potential differences in prognostic utility for heart failure with reduced (HFrEF) versus preserved ejection fraction (HFpEF).Methods and resultsThe Atherosclerosis Risk in Communities study conducted hospital surveillance of ADHF from 2005 to 2014. Obstructive CAD was defined as ≥50% or ≥75% stenosis, respectively, for the left main and other major epicardial arteries. Adjusted associations between obstructive CAD and 30‐, 60‐, and 90‐day mortality were analysed. A total of 934 (4146 weighted) patients admitted with ADHF (mean age 72 years, 46% women, 30% Black, 30% HFpEF) had available angiography (61% performed in hospital). Obstructive CAD was more prevalent with HFrEF than HFpEF, whether at the left main (15% vs. 11%), left anterior descending (LAD) (48% vs. 30%), left circumflex (37% vs. 32%), right coronary (42% vs. 32%), or multiple coronary arteries (45% vs. 33%). In‐hospital revascularization was performed in 25% and 22% of patients with HFrEF and HFpEF, respectively. Obstructive CAD was associated with higher adjusted mortality, particularly with left main or LAD involvement, and had a more pronounced association with 90‐day mortality in HFrEF (odds ratio [OR] 2.77; 95% confidence interval [CI] 1.53–5.02) than HFpEF (OR 0.94; 95% CI 0.36–2.41) (p‐interaction = 0.05).ConclusionPatients hospitalized with ADHF and coexisting obstructive CAD have higher short‐term mortality, warranting the need for effective interventions and secondary prevention.
Synthesis, Structures and Optical Limiting of Catecholato‐Based Aluminum Oxo Clusters
Authors: Liu Zhuang‐Hua , Chen Ran‐Qi , Wang San‐Tai , Liu Ya‐Jie , Fang Wei‐Hui , Zhang Jian 
Published: July 2022

AbstractPresent herein is the currently largest catecholato‐based aluminum oxo clusters. By adjusting the amount of auxiliary 3, 5‐dimethylpyrazole ligands, the synthesis of aluminum oxo clusters (AlOCs) (AlOC‐86) to high nuclearity AlOCs (AlOC‐88) were successfully achieved. Such synthetic strategy is applicable to imidazole ligands and new compounds (AlOC‐87andAlOC‐89) were obtained. Single crystal analysis shows thatAlOC‐86andAlOC‐87are hexanuclear clusters made up of two edge‐sharing tetrahedral clusters. The nuclearity of compoundsAlOC‐88andAlOC‐89is doubled and they are S‐shape dodecanuclear AlOCs. The aggregation of such clusters is attributed to the labile sites on the two ends of the hexanuclear clusters. In addition, open aperture (OA) Z‐scan measurements results indicate that these compounds exhibit manifest reverse saturation absorption (RSA) response.