bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electrostatic Surface Potentials and Chalcogen‐Bonding Motifs of Substituted 2,1,3‐Benzoselenadiazoles Probed via 77Se Solid‐State NMR Spectroscopy
Authors: Georges Tristan , Ovens Jeffrey S. , Bryce David L. 
Published: July 2024

AbstractChalcogen bonds (ChB) are moderately strong, directional, and specific non‐covalent interactions that have garnered substantial interest over the last decades. Specifically, the presence of two σ‐holes offers great potential for crystal engineering, catalysis, biochemistry, and molecular sensing. However, ChB applications are currently hampered by a lack of methods to characterize and control chalcogen bonds. Here, we report on the influence of various substituents (halogens, cyano, and methyl groups) on the observed self‐complementary ChB networks of 2,1,3‐benzoselenadiazoles. From molecular electrostatic potential calculations, we show that the electrostatic surface potentials (ESP) of the σ‐holes on selenium are largely influenced by the electron‐withdrawing character of these substituents. Structural analyses via X‐ray diffraction reveal a variety of ChB geometries and binding modes that are rationalized via the computed ESP maps, although the structure of 5,6‐dimethyl‐2,1,3‐benzoselenadiazole also demonstrates the influence of steric interactions. 77Se solid‐state magic‐angle spinning NMR spectroscopy, in particular the analysis of the selenium chemical shift tensors, is found to be an effective probe able to characterize both structural and electrostatic features of these self‐complementary ChB systems. We find a positive correlation between the value of the ESP maxima at the σ‐holes and the experimentally measured 77Se isotropic chemical shift, while the skew of the chemical shift tensor is established as a metric which is reflective of the ChB binding motif.
Polymeric Catalyst with Discrete Distributed Active Centers for Regulating Backbone Structure of Poly(propylene carbonate)†
Authors: Zhou Hao , Liu Shunjie , Chen Pei , Yang Liehang , Zhuo Chunwei , Gao Fengxiang , Pang Xuan , Chen Xuesi , Wang Xianhong 
Published: July 2024

Comprehensive SummaryConverting CO2 into valuable chemicals is an effective means to alleviate environmental pressure and the depletion of oil resources. Among them, polymers derived from the copolymerization of PO and CO2 have been widely studied because of their excellent properties. To meet the expansion of the application range of CO2‐based polymers, regulation of the CU in the polymer is imperative. Based on the understanding of the relationship between catalyst synergy and structure, we designed a new generation of polyester‐based polymeric catalysts APEPC‐R and RPEPC‐N with discretely distributed active centers to achieve the synthesis of CO2‐based polymers with regulated CU (from 50% to 90%). The discrete arrangement of catalyst active centers was demonstrated by 1H NMR and UV‐vis characterization. Benefiting from multi‐site synergy, high molecular weight (Mn > 100 kg/mol) CO2‐based copolymers with CU among 50%—90% were successfully synthesized and their properties were firstly investigated. This work not only contributes to enriching the scope of the application of CO2‐based copolymers but also provides a new platform for the development of a new generation of catalysts.
Assessment of Myocardial Viability in Ischemic Cardiomyopathy With Reduced Left Ventricular Function Undergoing Coronary Artery Bypass Grafting
Authors: Arjomandi Rad Arian , Tserioti Eleni , Magouliotis Dimitrios E. , Vardanyan Robert , Samiotis Ilias V. , Skoularigis John , Ariff Ben , Xanthopoulos Andrew , Triposkiadis Filippos , Casula Roberto , Athanasiou Thanos 
Published: July 2024

ABSTRACTBackgroundWe aim to provide a comprehensive review of the current state of knowledge of myocardial viability assessment in patients undergoing coronary artery bypass grafting (CABG), with a focus on the clinical markers of viability for each imaging modality. We also compare mortality between patients with viable myocardium and those without viability who undergo CABG.MethodsA systematic database search with meta‐analysis was conducted of comparative original articles (both observations and randomized controlled studies) of patients undergoing CABG with either viable or nonviable myocardium, in EMBASE, MEDLINE, Cochrane database, and Google Scholar, from inception to 2022. Imaging modalities included were dobutamine stress echocardiography (DSE), cardiac magnetic resonance (CMR), single‐photon emission computed tomography (SPECT), and positron emission tomography (PET).ResultsA total of 17 studies incorporating a total of 2317 patients were included. Across all imaging modalities, the relative risk of death post‐CABG was reduced in patients with versus without viability (random‐effects model: odds ratio: 0.42; 95% confidence interval: 0.29–0.61; p < 0.001). Imaging for myocardial viability has significant clinical implications as it can affect the accuracy of the diagnosis, guide treatment decisions, and predict patient outcomes. Generally, based on local availability and expertise, either SPECT or DSE should be considered as the first step in evaluating viability, while PET or CMR would provide further evaluation of transmurality, perfusion metabolism, and extent of scar tissue.ConclusionThe assessment of myocardial viability is an essential component of preoperative evaluation in patients with ischemic heart disease undergoing surgical revascularization. Careful patient selection and individualized assessment of viability remain paramount.
Covalent Organic Frameworks for Electrocatalysis: Design, Applications, and Perspectives
Authors: Feng Jing‐Dong , Zhang Wen‐Da , Gu Zhi‐Guo 
Published: July 2024

AbstractCovalent organic frameworks (COFs) are an innovative class of crystalline porous polymers composed of light elements such as C, N, O, etc., linked by covalent bonds. The distinctive properties of COFs, including designable building blocks, large specific surface area, tunable pore size, abundant active sites, and remarkable stability, have led their widespread applications in electrocatalysis. In recent years, COF‐based electrocatalysts have made remarkable progress in various electrocatalytic fields, including the hydrogen evolution reaction, oxygen evolution reaction, oxygen reduction reaction, nitrogen reduction reaction, nitrate reduction reaction, and carbon dioxide reduction reaction. This review begins with an introduction to the design and synthesis strategies employed for COF‐based electrocatalysts. These strategies include heteroatom doping, metalation of COF and building monomers, encapsulation of active sites within COF pores, and the development of COF‐based derived materials. Subsequently, a systematic overview of the recent advancements in the application of COF‐based catalysts in electrocatalysis is presented. Finally, the review discusses the main challenges and outlines possible avenues for the future development of COF‐based electrocatalysts.
The influence of financial and non‐financial factors on the adopting intentions of businesses towards circular business models: Evidence from Vietnam
Authors: Tran Tu , Nguyen‐Thi‐Phuong Anh 
Published: July 2024

AbstractThis study investigates the factors influencing intentions to adopt circular business models (CBMs) among businesses in Vietnam, a manufacturing hub in the region. To conduct the investigation, we developed a conceptual framework based on the behavioral theory of the firm and the resource‐based view, categorizing factors into two dimensions: financial and non‐financial. Through empirical analysis involving a survey of 291 businesses and employing partial least squares structural equation modeling (PLS‐SEM), we found that financial factors, including capital availability, expected economic benefits, and cost management competence, exert a stronger influence on the adoption of CBMs compared to non‐financial factors, such as stakeholder pressure, technology competence, and innovation competence. Furthermore, while several businesses are actively engaging in activities related to CBMs, managerial commitment towards full CBM adoption remains a prospective goal rather than an immediately actionable present reality. This study contributes in both theoretical and practical terms by addressing a critical research gap and quantifying the impact of financial and non‐financial factors on CBM adoption. Our findings offer valuable insights for businesses and policymakers, facilitating the promotion of circular economy and sustainable development.
How does corporate environmental culture enable the eco‐innovation transition of firms towards the circular economy?
Authors: Kiefer Christoph P. , Carrillo‐Hermosilla Javier , del Río Pablo 
Published: July 2024

AbstractThere is a widespread agreement that the current linear economic system is unsustainable due to the physical boundaries of our planet and must be replaced by a circular one, that is, by a circular economy (CE). Previous studies have theoretically proposed that eco‐innovations (EIs), or innovations that reduce the environmental impacts of consumption and production processes, are a key element to improve the circular use of resources. However, the analysis of the drivers of such a transition to a CE through EI, particularly at the micro‐level of firms, has not received attention in the past. The aim of this paper is to cover this gap in the literature. It quantitatively analyses the role of influencing factors (drivers and barriers) in that relationship, with a focus on the company's organisational (‘soft’) factors, rooted in organisational culture and strategy. With the help of data collected through a survey of Spanish small and medium‐sized firms in the industrial sector, a regression‐based moderation analysis is carried out. Therefore, four moderation models were defined based on organisational factors derived from the previous literature (sustainability, future, stakeholder and learning/knowledge orientation in firms. The results suggest that, indeed, two of those factors (a high level of sustainability and knowledge orientation) are particularly relevant drivers in the transition to the CE through EI. Thus, if the aim of policy makers and corporate decision makers is to increase the circularity of the economy or their firms, policies and measures should be targeted at these two factors.
Biased accumulation based on multiplexer using stochastic correlated logic
Authors: Wang Shaowei , Deng Feifei , Yao Liang , Xie Guangjun , Zhang Yongqiang 
Published: July 2024

AbstractStochastic computing is a non‐traditional computing approach that utilizes stochastic bitstreams to represent numerical values. This representation enables the implementation of circuits using basic logic gates, named stochastic circuits. This work proposes a versatile architecture with correlated input bitstreams for biased accumulation. The design offers a notable reduction in the reliance on random number generators, resulting in lower hardware costs and higher computing accuracy when compared with the existing designs. Experimental results show that the application of Gaussian smoothing has a reduction in area by at least 45% and an improvement in peak signal‐to‐noise ratio of at least 30%.
Signature of click chemistry in exosome modification for cancer therapeutic
Authors: Mukerjee Nobendu , Sonar Swarup 
Published: July 2024

AbstractExosomes, small extracellular vesicles secreted by cells, have gained attention as potential therapeutic agents due to their natural ability to deliver biomolecules and traverse biological barriers. However, their limited targeting specificity and payload capacity necessitate modifications for improved therapeutic efficacy. Click chemistry, known for its high specificity, efficiency, and mild reaction conditions, offers an innovative solution for modifying exosomal surfaces. This technique enables precise attachment of targeting ligands, imaging agents, and therapeutic molecules, enhancing the targeting, delivery, and overall effectiveness of exosome‐based therapies. By addressing cancer heterogeneity, click chemistry‐modified exosomes can target diverse cancer cell populations within tumors, improving treatment specificity and reducing drug resistance. The development of copper‐free click chemistry, such as strain‐promoted azide‐alkyne cycloaddition (SPAAC), minimizes toxicity, ensuring biocompatibility and safety. As research progresses, this approach holds great promise for personalized and effective cancer treatment, paving the way for next‐generation therapeutics and diagnostics.
Novel 1,3,4‐oxadiazole derivatives of naproxen targeting EGFR: Synthesis, molecular docking studies, and cytotoxic evaluation
Authors: Alsaad Hiba N. , AL‐Jasani Baan M. , Mahmood Ammar A. Razzak , Tahtamouni Lubna H. , Saleh Khaled M. , AlSakhen Mai F. , Kanaan Sana I. , Yasin Salem R. 
Published: July 2024

AbstractThe close association between inflammation and cancer inspired the synthesis of a series of 1,3,4‐oxadiazole derivatives (compounds H4‐A‐F) of 6‐methoxynaphtalene. The chemical structures of the new compounds were validated utilizing Fourier‐transform infrared, proton nuclear magnetic resonance, and carbon‐13 nuclear magnetic resonance spectroscopic techniques and CHN analysis. Computer‐aided drug design methods were used to predict the compounds biological target, ADMET properties, toxicity, and to evaluate the molecular similarities between the design compounds and erlotinib, a standard epidermal growth factor receptor (EGFR) inhibitor. The antiproliferative effects of the new compounds were evaluated by the 3‐(4,5‐dimethyl‐2‐thiazolyl)‐2,5‐diphenyl‐2H‐tetrazolium bromide assay, cell cycle analysis, apoptosis detection by microscopy, quantitative reverse transcription‐polymerase chain reaction, and immunoblotting, and EGFR enzyme inhibition assay. In silico analysis of the new oxadiazole derivatives indicated that these compounds target EGFR, and that compounds H4‐A, H4‐B, H4‐C, and H4‐E show similar molecular properties to erlotinib. Additionally, the results indicated that none of the synthesized compounds are carcinogenic, and that compounds H4‐A, H4‐C, and H4‐F are nontoxic. Compound H4‐A showed the best‐fit score against EGFR pharmacophore model, however, the in vitro studies indicated that compound H4‐C was the most cytotoxic. Compound H4‐C caused cytotoxicity in HCT‐116 colorectal cancer cells by inducing both apoptosis and necrosis. Furthermore, compounds H4‐D, H4‐C, and H4‐B had potent inhibitory effect on EGFR tyrosine kinase that was comparable to erlotinib. The findings of this inquiry offer a basis for further investigation into the differences between the synthesized compounds and erlotinib. However, additional testing will be needed to assess all of these differences and to identify the most promising compound for further research.
Double side passivation of phenylethyl ammonium iodide for all perovskite tandem solar cell with efficiency of 26.8%
Authors: Bi Huan , Liu Jiaqi , Wang Liang , Zhang Zheng , Kapil Gaurav , Sahamir Shahrir Razey , Baranwal Ajay Kumar , Wei Yuyao , Yang Yongge , Wang Dandan , Kitamura Takeshi , Segawa Hiroshi , Shen Qing , Hayase Shuzi 
Published: July 2024

AbstractAll‐perovskite tandem solar cells are regarded as the next generation of devices capable of enhancing the solar energy utilization rate. Unlike single‐junction perovskite solar cells (PSCs), the efficacy of tandem cells is contingent upon the performance of both the top and bottom cells. In this study, we employed a simultaneous co‐modification strategy to incorporate phenylethylammonium iodide (PEAI) at both the top and bottom interfaces of the perovskite film, aiming to boost the top cell's performance. Both experimental and theoretical findings indicate that PEAI not only elevates the perovskite film quality through chemical interactions but also mitigates nonradiative recombination within the device. Consequently, the efficiency of the wide‐bandgap (1.77 eV) PSCs based on nickel oxide (NiOx) attained a level of 16.5%. Simultaneously, the all‐perovskite tandem solar cells achieved an efficiency of 26.81% and demonstrated superior stability.
Nitride‐Bridged Mo−Fe−S Double‐Cubanes: Syntheses, Redox Behaviors and Comparison with their W Analogs
Authors: Qiu Shu‐Juan , Wei Jia , Zhang Hong‐Ying , Luo Yu , Zhou Xing‐Yao , Cao Xiao‐Cheng , Ling Ye‐Shuai , Han Jie , Chen Xu‐Dong 
Published: July 2024

AbstractThe FeMo cofactor (FeMoco) of the Mo‐dependent nitrogenase was identified as a Mo−Fe−S cluster incorporating a 2p atom in the core. The edge‐bridged double‐cubane (EBDC, [M2Fe6(μ3‐S)6(μ4‐S)2]z (M=Mo/V; z denotes charge)) clusters were demonstrated to undergo rearrangement reactions to generate the apex‐fused double‐cubane clusters ([M2Fe6(μ2‐S)2(μ3‐S)6(μ6‐S)]z) as mimics of the PN‐clusters. The introduction of 2p atoms into the core of EBDC clusters will furnish the possibility of mimicking the FeMoco structure through rearrangement. In this work, an EBDC Mo−Fe−S cluster with core nitrides, namely [(Tp*)2Mo2Fe6(μ4‐N)2S6Cl4]2− (Tp*=tris(3,5‐dimethyl‐1‐pyrazolyl)hydroborate), has been synthesized. Subsequent terminal ligand substitution has produced a series of EBDC clusters with isostructural cores. Further studies of the series of nitride‐containing EBDC clusters are focused on their structures and redox properties, as well as comparisons with their W analogs. The results indicate that the core structures of these clusters are affected by distinct hetero‐metal centers and different terminal ligands to a limited extent, but the redox behavior and redox potentials of these clusters differ significantly. This work provides us with a viable method for regulating the properties of the nitride‐containing EBDC clusters, which may be enlightening for further studies of the rearrangement reactions towards mimicking the FeMoco structure.
Optimization of governor parameters for transient process of hydropower system with two turbine units sharing a super long headrace tunnel
Authors: Guo Wencheng , Wang Li , Qu Fangle 
Published: July 2024

AbstractThe governor parameters affect the stability and regulation quality of hydropower system with two turbine units sharing a super long headrace tunnel (SLHT). To improve the transient process of hydropower system, this study investigates the optimization of governor parameters. First, the model of hydropower system with two turbine units sharing an SLHT is established. Second, the optimization scheme of governor parameters for transient process of hydropower system is designed by genetic algorithm. The mathematical formulation of genetic algorithm is illuminated. The implementation procedure of genetic algorithm is illustrated. Then, the optimization results of governor parameters by genetic algorithm are analyzed by illustrating the regulation quality of hydropower system under two operating conditions. Finally, the effect of asymmetrical factors on optimal governor parameters is revealed. The asymmetrical layout of bifurcated penstocks, asymmetrical layout of turbine units, and asymmetrical load disturbances are considered. The results indicate that the objective function of hydropower system is composed of the dynamic indexes for frequency oscillations of two turbine units and water level oscillation in surge tank. The fitness function evolves in the direction that makes the regulation quality of hydropower system become better. Under the symmetrical or asymmetrical bifurcated penstocks, turbine units, and load disturbances, the optimal parameters of governors are asymmetrical. The regulation quality of hydropower system under the governor parameters of genetic algorithm is obviously better than that under the governor parameters of Stein formula. The optimal governor parameters are directly affected by the asymmetrical factors of hydropower system. With the increase of the flow inertia of one bifurcated penstock, the optimal parameters of the other governor become greater.
Quantum‐safe Lattice‐based mutual authentication and key‐exchange scheme for the smart grid
Authors: Shekhawat Hema , Gupta Daya Sagar 
Published: July 2024

AbstractThe smart grid network (SGN) is expected to leverage advances in the Internet of Things (IoT) to enable effective delivery and monitoring of energy. By integrating communication, computing, and information tools like smart sensors and meters to facilitate the process of monitoring, predictions, and management of power usage, the SGN can improve competence of power‐grid architecture. However, the effective deployment of IoT‐powered SGNs hinges on the deployment of strong security protocols. With the advent of quantum computers, classic cryptographic algorithms based on integer factorization and the Diffie‐Hellman assumptions may not be suitable to secure the sensitive data of SGNs. Therefore, in this paper, a secure quantum‐safe mutual authentication and key‐exchange (MAKe) mechanism is proposed for SGNs, that make use of the hard assumptions of small integer solution and inhomogeneous small integer solution problems of lattice. The proposed protocol is intended to offer confidentiality, anonymity, and hashed‐based mutual authentication with a key‐exchange agreement. Similarly, this scheme allows creation and validation of the mutual trust among the smart‐meters (SMs) and neighbourhood‐area network gateway over an insecure wireless channel. A random oracle model is then used to perform the formal security analysis of the proposed approach. A thorough formal analysis demonstrates proposed algorithm's ability to withstand various known attacks. The performance analysis shows that the proposed approach outperforms other comparative schemes with respect to at least 22.07% of minimal energy utilization, 51.48% effective storage and communications costs, as well as 76.28% computational costs, and thus suitable for resource‐constrained SGNs.
Stage‐adapted treatment of HIV‐associated Hodgkin lymphoma: Long‐term results of a prospective, multicenter study
Authors: Hentrich Marcus , Müller Markus , Wyen Christoph , Pferschy Anna , Jurinovic Vindi , Siehl Jan , Rockstroh Jürgen K. , Schürmann Dirk , Hoffmann Christian ,   for the German HIV‐Related Lymphoma Study Group
Published: July 2024

AbstractResults of a prospective study of stage‐adapted treatment of human immunodeficiency virus (HIV)‐associated Hodgkin lymphoma (HIV‐HL) showed a 2‐year overall survival (OS) of 90.7% with no significant difference between early favorable (EF), early unfavorable (EU), and advanced HL. Patients with EF HIV‐HL received two to four cycles of doxorubicin, bleomycin, vinblastine, and dacarbazine (ABVD) + 30 Gy involved field (IF) radiation, those with EU HIV‐HL received four cycles of ABVD or BEACOPP (bleomycin, etoposide, doxorubicin, cyclophosphamide, vincristine, procarbazine, and prednisone) baseline + 30 Gy IF, and six to eight cycles of BEACOPP baseline were administered in advanced disease. The objective of the present analysis is to determine long‐term outcomes of HIV‐HL. Of 108 patients, 23 (21%) had EF HL, 14 (13%) had EU HL, and 71 (66%) had advanced‐stage HL. After a median follow‐up of 9.14 (range, 0–12.9) years, there were five primary refractory HL patients (5%) and 11 relapses (10%), of which seven were late relapses (>2 years). A second primary malignancy (SPM) occurred in 10 patients after a median of 7.3 years (range, 1.5–10.7) from HL diagnosis. The 10‐year OS for patients with EF, EU, and advanced HL was 95.7%, 84.6%, and 76.1%, respectively. By multivariate analysis, Center for Disease Control and Prevention category C (hazard ratio [HR] 3.00, 95% confidence interval [CI]: 1.16–7.74, p = 0.023) and achievement of complete remission were significant for OS (HR 0.03, 95% CI: 0.01–0.08, p = 2.45 × 10−9). In conclusion, a stage‐adapted treatment approach for HIV‐HL is highly effective with long‐term survival rates similar to those reported in HIV‐uninfected HL. However, the risk for late relapse and SPM is significant.