bluuebunny/crossref_metadata_2025_split huggingface dataset:
Compromising Charge Generation and Recombination of Organic Photovoltaics with Mixed Diluent Strategy for Certified 19.4% Efficiency
Authors: Chen Tianyi , Li Shuixing , Li Yaokai , Chen Zeng , Wu Haotian , Lin Yi , Gao Yuan , Wang Mengting , Ding Guanyu , Min Jie , Ma Zaifei , Zhu Haiming , Zuo Lijian , Chen Hongzheng 
Published: March 2023

AbstractThe ternary blend is demonstrated as an effective strategy to promote the device performance of organic photovoltaics (OPVs) due to the dilution effect. While the compromise between the charge generation and recombination remains a challenge. Here, a mixed diluent strategy for further improving the device efficiency of OPV is proposed. Specifically, the high‐performance OPV system with a polymer donor, i.e., PM6, and a nonfullerene acceptor (NFA), i.e., BTP‐eC9, is diluted by the mixed diluents, which involve a high bandgap NFA of BTP‐S17 and a low bandgap NFA of BTP‐S16 (similar with that of the BTP‐eC9). The BTP‐S17 of better miscibility with BTP‐eC9 can dramatically enhance the open‐circuit voltage (VOC), while the BTP‐S16 maximizes the charge generation or the short‐circuit current density (JSC). The interplay of BTP‐17 and BTP‐S16 enables better compromise between charge generation and recombination, thus leading to a high device performance of 19.76% (certified 19.41%), which is the best among single‐junction OPVs. Further analysis on carrier dynamics validates the efficacy of mixed diluents for balancing charge generation and recombination, which can be further attributed to the more diverse energetic landscapes and improved morphology. Therefore, this work provides an effective strategy for high‐performance OPV for further commercialization.
Inkjet Printing Bio‐Inspired Electrochromic Pixels
Authors: Sullivan Patrick A. , Wilson Daniel J. , Vallon Matthew , Bower Duncan Q. , Deravi Leila F. 
Published: March 2023

AbstractIn this report the design, fabrication, and testing of inkjet‐printed electrochromic pixels (ECPs) incorporating the biochrome, xanthommatin (Xa) as programmable display units is described. As a redox sensitive chromophore, Xa is present in some species as a physiological indicator with red (reduced) or yellow (oxidized) colors associated with different behavioral or developmental stages. These features have been recently leveraged in some materials applications, illustrating a bio‐inspired design solution to color‐changing sensors and displays. This paper describes an extension of these applications to print individually addressable ECPs that can be processed in a mild annealing step to introduce localized conductivity on initially nonconductive substrates. When formulated together with a poly(3,4‐ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) carrier ink, an addition of 0.19 wt% Xa is enough to generate dynamic ECPs which can be batch printed as lateral electrodes on any substrate to serve as both conductors and display units across electrically isolated boundaries. Application of low potentials triggers reversible color changes that span the red/yellow color space and can cycle for days. These results represent an important step towards the incorporation of alternative active materials like Xa to manufacture and scale low‐power, color‐changing pixels and patterns.
Swelling‐Induced Structural Transformation Strategy: Controllable Synthesis of 2D Porous Polypyrrole/MXene Heterostructures with Tunable Pore Structures
Authors: Liu Zhilin , Zhang Rui , Xiong Hailong , Zhang Liangliang , Li Junzhi , Wang Luoqi , Qiao Zhen‐An 
Published: March 2023

Abstract2D porous polymers have received great attention in many fields. Particularly, 2D porous polymers are considered as potential electrode materials for supercapacitors. However, the controllable synthesis of 2D porous polymers is not only faced with the difficulty in precisely controlling the reaction dynamics but is also challenged by the complex pore structure fabrication. In this paper, a swelling‐induced structural transformation strategy for the construction of 2D porous polypyrrole/MXene heterostructures (2D porous PPy/MXene) is proposed. The obtained 2D porous PPy/MXene samples own similar chemical compositions with adjusted pore structures (cylindrical mesostructure, spherical mesostructure, and spherical macrostructure), high specific surface areas (≈129–188 m2 g−1), and tunable pore sizes (≈7.8–52 nm). Due to the fast transport and diffusion of electrolytes and more electrode/electrolyte interface offered by cylindrical mesopores with high specific surface areas, the 2D porous PPy/MXene shows superior supercapacitor performances. This work sheds light on the effect of pore structures on supercapacitor performances of 2D porous polymers, and also provides clues for the fabrication of 2D porous polymers with tailorable pore structures as high‐performance energy storage materials.
Whither social media and clinical genetics?
Authors: Gunter Chris , Solomon Benjamin D. 
Published: March 2023

AbstractSocial media has become ubiquitous in daily life, and increasingly impacts medical and scientific fields, including related to clinical genetics. Recent events have led to questions about the use of certain social media platforms, as well as social media more generally. We discuss these considerations, including alternative and emerging platforms that can offer forums for the clinical genetics and related communities.
The energetics of childhood: Current knowledge and insights into human variation, evolution, and health
Authors: Urlacher Samuel S. 
Published: March 2023

AbstractHow organisms capture and ultimately use metabolic energy–a limiting resource of life–has profound implications for understanding evolutionary legacies and current patterns of phenotypic variation, adaptation, and health. Energetics research among humans has a rich history in biological anthropology and beyond. The energetics of childhood, however, remains relatively underexplored. This shortcoming is notable given the accepted importance of childhood in the evolution of the unique human life history pattern as well as the known sensitivity of childhood development to local environments and lived experiences. In this review, I have three objectives: (1) To overview current knowledge regarding how children acquire and use energy, highlighting work among diverse human populations and pointing to recent advances and remaining areas of uncertainty; (2) To discuss key applications of this knowledge for understanding human variation, evolution, and health; (3) To recommend future avenues for research. A growing body of evidence supports a model of trade‐offs and constraint in childhood energy expenditure. This model, combined with advancements on topics such as the energetics of immune activity, the brain, and the gut, provides insights into the evolution of extended human subadulthood and the nature of variation in childhood development, lifetime phenotype, and health.
Surface Engineering of Titania Boosts Electroassisted Propane Dehydrogenation at Low Temperature
Authors: Zhang Jianshuo , Nakaya Yuki , Shimizu Ken‐ichi , Furukawa Shinya 
Published: March 2023

AbstractElectric field catalysis using surface proton conduction, in which proton hopping and collision on the reactant are promoted by external electricity, is a promising approach to break the thermodynamic equilibrium limitation in endothermic propane dehydrogenation (PDH). This study proposes a catalyst design concept for more efficient electroassisted PDH at low temperature. Sm was doped into the anatase TiO2 surface to increase surface proton density by charge compensation. Pt−In alloy was deposited on the Sm‐doped TiO2 for more favorable proton collision and selective propylene formation. The catalytic activity in electroassisted PDH drastically increased by doping an appropriate amount of Sm (1 mol % to Ti) where the highest propylene yield of 19.3 % was obtained at 300 °C where the thermodynamic equilibrium yield was only 0.5 %. Results show that surface proton enrichment boosts alkane dehydrogenation at low temperature.
Reversible Zn Metal Anodes Enabled by Trace Amounts of Underpotential Deposition Initiators
Authors: Dai Yuhang , Zhang Chengyi , Zhang Wei , Cui Lianmeng , Ye Chumei , Hong Xufeng , Li Jinghao , Chen Ruwei , Zong Wei , Gao Xuan , Zhu Jiexin , Jiang Peie , An Qinyou , Brett Dan J. L. , Parkin Ivan P. , He Guanjie , Mai Liqiang 
Published: March 2023

AbstractRoutine electrolyte additives are not effective enough for uniform zinc (Zn) deposition, because they are hard to proactively guide atomic‐level Zn deposition. Here, based on underpotential deposition (UPD), we propose an “escort effect” of electrolyte additives for uniform Zn deposition at the atomic level. With nickel ion (Ni2+) additives, we found that metallic Ni deposits preferentially and triggers the UPD of Zn on Ni. This facilitates firm nucleation and uniform growth of Zn while suppressing side reactions. Besides, Ni dissolves back into the electrolyte after Zn stripping with no influence on interfacial charge transfer resistance. Consequently, the optimized cell operates for over 900 h at 1 mA cm−2 (more than 4 times longer than the blank one). Moreover, the universality of “escort effect” is identified by using Cr3+ and Co2+ additives. This work would inspire a wide range of atomic‐level principles by controlling interfacial electrochemistry for various metal batteries.
Lineares und gewickeltes Cp*2Si: Reversibler Phasendurchgang eines Schlüsselmoleküls
Authors: Ruth Paul Niklas , Sarcevic Julijan , Herbst‐Irmer Regine , Sindlinger Christian P. , Stalke Dietmar 
Published: March 2023

AbstractBislang galt die Struktur des Decamethylsilicocens Cp*2Si mit einem gewinkelten und einem linearen Molekül in derselben Elementarzelle als die Ausnahme unter den ansonsten ausschließlich gewinkelten schweren Homologen Cp*2E mit E=Ge, Sn, Pb. Hier stellen wir des Rätsels Lösung mit einer Tieftemperaturphase vor, in der alle drei symmetrieunabhängigen Moleküle die gewinkelte Konformation einnehmen. Der reversible Phasendurchgang geschieht im Temperaturbereich zwischen 80 und 130 K und bietet eine rationale Erklärung auf der Grundlage der Entropie. Nebelhafte Erklärungsversuche mit Packungseffekten werden damit überflüssig.
Synthesis of Bandgap‐tunable Transition Metal Sulfides through Gas‐phase Cation Exchange‐induced Topological Transformation
Authors: Da Pengfei , Zheng Yao , Hu Yang , Wu Zelong , Zhao Hongyu , Wei Yicheng , Guo Linchuan , Wang Jingjing , Wei Yanping , Xi Shibo , Yan Chun‐Hua , Xi Pinxian 
Published: March 2023

AbstractOriented synthesis of transition metal sulfides (TMSs) with controlled compositions and crystal structures has long been promising for electronic devices and energy applications. Liquid‐phase cation exchange (LCE) is a well‐studied route by varying the compositions. However, achieving crystal structure selectivity is still a great challenge. Here, we demonstrate gas‐phase cation exchange (GCE), which can induce a specific topological transformation (TT), for the synthesis of versatile TMSs with identified cubic or hexagonal crystal structures. The parallel six‐sided subunit (PSS), a new descriptor, is defined to describe the substitution of cations and the transition of the anion sublattice. Under this principle, the band gap of targeted TMSs can be tailored. Using the photocatalytic hydrogen evolution as an example, the optimal hydrogen evolution rate of a zinc‐cadmium sulfide (ZCS4) is determined to be 11.59 mmol h−1 g−1, showing a 36.2‐fold improvement over CdS.
Pretrichodermamide A Biosynthesis Reveals the Hidden Diversity of Epidithiodiketopiperazines
Authors: Fan Jie , Ran Huomiao , Wei Peng‐Lin , Li Yuanyuan , Liu Huan , Li Shu‐Ming , Hu Youcai , Yin Wen‐Bing 
Published: March 2023

AbstractFungal epidithiodiketopiperazines (ETPs) possess large structural diversity and complexity due to modifications of the cyclodipeptide skeleton. Elucidation of the biosynthetic pathway of pretrichodermamide A (1) in Trichoderma hypoxylon revealed a flexible catalytic machinery of multiple enzymes for generating ETP diversity. Seven tailoring enzymes encoded by the tda cluster are involved in 1 biosynthesis, that is, four P450s TdaB and TdaQ for 1,2‐oxazine formation, TdaI for C7′‐hydroxylation, and TdaG for C4, C5‐epoxidation, two methyltransferases TdaH for C6′‐ and TdaO for C7′‐O‐methylation, and a reductase TdaD for furan opening. Gene deletions led to the identification of 25 novel ETPs, including 20 shunt products, indicating the catalytic promiscuity of Tda enzymes. Particularly, TdaG and TdaD accept various substrates and catalyze regiospecific reactions at different stages of 1 biosynthesis. Our study not only uncovers a hidden library of ETP alkaloids, but also helps to understand the hidden chemical diversity of natural products by pathway manipulation.
Tribological behavior of silicon nitride reinforced polycarbonate nanocomposites
Authors: Mandal Santosh , Sain P. K. , Kabra Aman , Reger Nimu Chand , Solanki Dhanraj , Goyal R. K. , Bhargava A. K. 
Published: March 2023

AbstractPolycarbonate (PC) matrix nanocomposites containing 0–20 vol.% nanosize silicon nitride (Si3N4) particles have been prepared by solution mixing method. A combination of X‐ray diffractometry and transmission electron microscopy has been used to characterize phase purity and morphology of Si3N4 nanoparticles. The prepared nanocomposites have been investigated for density, microstructure, microhardness, and tribological behavior. Density and microhardness have been found to increase with increasing volume percent of nanoparticles. The experimental values of density of composites fall close to those of theoretical values predicted from the rule of mixtures thereby suggesting that prepared nanocomposites were nearly pore free. The maximum improvement of microhardness of 189% has been found for nanocomposite with 20 vol.% Si3N4 particles as compared to neat PC. Experimental data of microhardness correlated well with the modified rule of mixtures (with strengthening efficiency factor β = 0.09). Scanning electron micrographs indicated well dispersion of nanoparticles in PC matrix. Tribological (friction and wear) behavior have been evaluated using pin‐on‐disc method. It has been found that 20 vol.% nanocomposite exhibited lowest friction coefficient and highest (~ 68%) wear resistance as compared to neat PC. Based on the results, the prepared nanocomposites are suggested to be used in cams, gears, boat and pump impellers.
Castor oil‐based UV‐curable polyurethane acrylate resins for digital light processing (DLP) 3D printing technology
Authors: Bhanushali Haresh , Mestry Siddhesh , Mhaske S. T. 
Published: March 2023

AbstractIn this work, a novel UV‐curable polyurethane acrylate (PUA) oligomer was developed from castor oil (CO). Reaction monitoring and structures of the PUA oligomer were characterized by Fourier transform infrared (FTIR) and 1H nuclear magnetic resonance (NMR). Subsequently, a series of UV‐curable resins were prepared by combining PUA with different reactive diluents, and their effect on thermal and mechanical properties was investigated. From the overall characterization trend, it was observed that the formulation containing trimethylolpropane triacrylate (TMPTA) showed the highest mechanical strength and thermal stability. Whereas the formulation containing isobornyl acrylate (IBOA) showed the least performance, and dipropyleneglycol diacrylate (DPGDA) showed properties ranging between TMPTA and IBOA. Furthermore, incorporating 1% TiO2 into the formulation increases the resin's viscosity and mechanical properties without disturbing its thermal stability. This work offered a simple method to prepare vegetable oil‐based high‐performance PUA resins that could be used in the 3D printing industry for general‐purpose prototyping applications to make architectural models, automotive components, and medical components.
Acclimation and hardening of a slow‐growing woody species emblematic to western North America from in vitro plantlets
Authors: Martinez Peggy , Serpe Marcelo , Barron Rachael , Buerki Sven 
Published: March 2023

AbstractPremiseDetermining the tolerance of plant populations to climate change requires the development of biotechnological protocols producing genetically identical individuals used for genotype‐by‐environment experiments. Such protocols are missing for slow‐growth, woody plants; to address this gap, this study uses Artemisia tridentata, a western North American keystone shrub, as model.Methods and ResultsThe production of individual lines is a two‐step process: in vitro propagation under aseptic conditions followed by ex vitro acclimation and hardening. Due to aseptic growth conditions, in vitro plantlets exhibit maladapted phenotypes, and this protocol focuses on presenting an approach promoting morphogenesis for slow‐growth, woody species. Survival was used as the main criterion determining successful acclimation and hardening. Phenotypic changes were confirmed by inspecting leaf anatomy, and shoot water potential was used to ensure that plantlets were not water stressed.ConclusionsAlthough our protocol has lower survival rates (11–41%) compared to protocols developed for herbaceous, fast‐growing species, it provides a benchmark for slow‐growth, woody species occurring in dry ecosystems.
5,6‐Dihydrotetrazolo[1,5‐c]quinazolines: Toxicity prediction, synthesis, antimicrobial activity, molecular docking, and perspectives
Authors: Antypenko Lyudmyla , Antypenko Oleksii , Karnaukh Iryna , Rebets Oksana , Kovalenko Sergiy , Arisawa Mieko 
Published: March 2023

AbstractAntimicrobial resistance is a never‐ending challenge, which should be considered seriously, especially when using unprescribed “over‐the‐counter” drugs. The synthesis and investigation of novel biologically active substances is among the directions to overcome this problem. Hence, 18 novel 5,6‐dihydrotetrazolo[1,5‐c]quinazolines were synthesized, their identity, purity, and structure were elucidated by elemental analysis, IR, LC‐MS, 1Н, and 13C NMR spectra. According to the computational estimation, 15 substances were found to be of toxicity Class V, two of Class IV, and only one of Class II. The in vitro serial dilution method of antimicrobial screening against Escherichia coli, Staphylococcus aureus, Klebsiella aerogenes, Pseudomonas aeruginosa, and Candida albicans determined b3, c1, c6, and c10 as the “lead‐compounds” for further modifications to increase the level of activity. Substance b3 demonstrated antibacterial activity that can be related to the calculated high affinity toward all studied proteins: 50S ribosomal protein L19 (PDB ID: 6WQN), sterol 14‐alpha demethylase (PDB ID: 5TZ1), and ras‐related protein Rab‐9A (PDB ID: 1WMS). The structure–activity and structure–target affinity relationships are discussed. The targets for further investigations and the anatomical therapeutic chemical codes of drug similarity are predicted.
Halogen⋯Halogen Interactions: Nature, Directionality and Applications
Authors: Saha Binoy K. , Veluthaparambath Ragima V. P. , Krishna G. Vibha 
Published: March 2023

AbstractHalogen⋯halogen interaction is a highly debated and important topic in crystal engineering and supramolecular chemistry. There are controversies about the nature and geometry of these interactions. F, Cl, Br and I are the four halogens involved in these interactions. Very often the lighter and the heavier halogens behave differently. The nature of the interactions also depends upon the nature of the atom which is covalently bonded to the halogens. In this review different homo‐halogen⋯halogen, hetero‐halogen⋯halogen, halogen⋯halide interactions, their natures, and preferred geometries have been discussed. Different motifs of halogen⋯halogen interactions, interchangeability of the halogen⋯halogen interactions with other supramolecular synthons and interchangeability between different halogens and other functional groups also have been discussed. Some of the important applications, in which halogen⋯halogen interactions have been successfully employed, are mentioned.
Late‐Stage C(sp2)−H Arylation of Artemisinic Acid and Arteannuin B: Effect of Olefin Migration Towards Synthesis of C‐13 Arylated Artemisinin Derivatives
Authors: Paul Sayantan , Ghodake Balaji M. , Bhattacharya Asish K. 
Published: March 2023

AbstractIn recent years, C−H bond functionalization has emerged as a pivotal tool for late‐stage functionalization of complex natural products for the synthesis of potent biologically active derivatives. Artemisinin and its C‐12 functionalized semi‐synthetic derivatives are well‐known clinically used anti‐malarial drugs due to the presence of the essential 1,2,4‐trioxane pharmacophore. However, in the wake of parasite developing resistance against artemisinin‐based drugs, we conceptualized the synthesis of C‐13 functionalized artemisinin derivatives as new antimalarials. In this regard, we envisaged that artemisinic acid could be a suitable precursor for the synthesis of C‐13 functionalized artemisinin derivatives. Herein, we report C‐13 arylation of artemisinic acid, a sesquiterpene acid and our attempts towards synthesis of C‐13 arylated artemisinin derivatives. However, all our efforts resulted in the formation of a novel ring‐contracted rearranged product. Additionally, we have extended our developed protocol for C‐13 arylation of arteannuin B, a sesquiterpene lactone epoxide considered to be the biogenetic precursor of artemisinic acid. Indeed, the synthesis of C‐13 arylated arteannuin B renders our developed protocol to be effective in sesquiterpene lactone as well.
Triple‐bottom‐line approach for comparing point‐of‐use/point‐of‐entry to centralized water treatment
Authors: Lane Kaycie , Reckhow David , Tobiason John , Kumpel Emily 
Published: March 2023

AbstractSmall drinking water systems in the United States often suffer from repeated Safe Drinking Water Act water quality violations that necessitate upgrades to the existing centralized systems to achieve compliance. Community water systems (CWSs) need to evaluate the tradeoffs between public health, environmental and economic impacts when choosing these system improvements. This study developed the input and output components of a triple‐bottom‐line methodology to compare two alternatives: (1) installing a centralized treatment upgrade or (2) a point‐of‐use/point‐of‐entry device over a 30‐year period, using a health exposure assessment specific contaminants, life cycle analysis of environmental impacts improvement, and life cycle costing to account for the useful life of components and the number of households served by a CWS. We present recommendations and considerations for future usage of the triple‐bottom‐line approach methodology.
Why companies team up for sustainable development: Antecedents of company engagement in business partnerships for sustainability
Authors: Riegler Maria , Burton Anna M. , Scholz Markus , de Melo Katharina 
Published: March 2023

AbstractThis article refines and expands the debate on antecedents of company engagement in business partnerships for sustainability. It builds upon the Awareness–Motivation–Capability (AMC) framework and extends it by means of an in‐depth qualitative study. The article thereby expands the understanding of antecedents of company engagement in business partnerships for sustainability. In particular, it advances on the elements related to company‐ and industry‐level motivators and on microlevel aspects. Based on our research findings, we are able to extend the AMC framework's main categories and provide a more nuanced account of the underlying elements constituting them. To reach a more complete understanding of the antecedents of company engagement in business partnerships for sustainability, our analysis provides a general conceptual advancement while also investigating potential differences based on business size and industry.