bluuebunny/crossref_metadata_2025_split huggingface dataset:
Non‐uniform Self‐folding of Helical Poly(fluorenevinylene) Derivatives in the Solid State Leading to Amplified Circular Dichroism and Circularly Polarized Light Emission
Authors: Wu Pengfei , Pietropaolo Adriana , Fortino Mariagrazia , Shimoda Shuhei , Maeda Katsuhiro , Nishimura Tatsuya , Bando Masayoshi , Naga Naofumi , Nakano Tamaki 
Published: August 2022

AbstractAn unprecedented non‐uniform self‐folding of artificial polymer chains composed of turn moieties and stretched segments is presented through the design of a set of optically active poly(fluorene‐2,7‐diylethene‐1,2‐diyl) (poly(fluorenevinylene)) derivatives bearing a neomenthyl group and a pentyl group attached at the 9‐position of fluorene backbone at various ratios. The folded structure is formed and stabilized through inter‐chain interactions in the solid state, leading to remarkably enhanced chiroptical properties (chirality amplification) in terms of circular dichroism (CD) and circularly polarized light (CPL) emission. This phenomenon is rationalized by experimental and theoretical CD and CPL spectral analyses. The polymer arrangements in the solid state were further assessed through transmission electron microscopic observations combined with enhanced sampling molecular dynamics simulations in the solid state revealing the thin film organizations.
Aktuelle Untersuchungen an Suction Buckets für Offshore‐Windenergieanlagen – das ProBucket‐Projekt
Authors: Foglia Aligi , Quiroz Tulio , Widerspan Viktor , Heinrich Dariya , Binsker Georg , Schenk Alexander , Sanders Immo , Achmus Martin , Collmann Mareike , Böhm Manuela , Schaumann Peter , Elsesser Waldemar , Schädlich Bert , Kirsch Fabian , Richter Thomas , Gose Manfred , Pehl Peter , Kleineidam Patric , Maas Justus , Ibis Sercan , Oltmann Klaas 
Published: August 2022

AbstractSuction Buckets sind etablierte Gründungselemente für Offshore‐Öl‐ und ‐Gasplattformen, die bisher in der Offshore‐Windindustrie nur vereinzelt eingesetzt wurden. Diese Fundamente können zusammen mit der Unterstruktur installiert werden, wodurch zusätzliche Offshore‐Operationen wie das Grouting von Transition Pieces oder von Jacket‐Beinen vermieden werden. Außerdem werden bei der Installation von Suction Buckets, im Gegensatz zu Pfahlgründungen, minimale akustische Emissionen erzeugt, sodass zusätzliche schallreduzierende Maßnahmen überflüssig sind. Aus diesen Gründen gelten Suction Buckets als eine praktikable und potenziell kostengünstige Gründungslösung für Offshore‐Windenergieanlagen (OWEA). Das Forschungsvorhaben ProBucket wurde 2020 initiiert und wird vom Bundesministerium für Wirtschaft und Klimaschutz (BMWK) gefördert. Durch die geplanten vielfältigen physikalischen und numerischen Untersuchungen strebt das Vorhaben an, die Unsicherheiten der existierenden Bemessungsverfahren zu verringern. In diesem Beitrag werden die aktuellen Herausforderungen zum Design und zur wirtschaftlichen Umsetzung von Suction Buckets für OWEA erläutert. Darüber hinaus werden die Forschungsaktivitäten von ProBucket beschrieben.
In‐situ Lithiated SiO2 as Lithium‐Free Anode for Lithium‐Sulfur Batteries
Authors: Bosubabu Dasari , Ramakumar Sampathkumar , Jeevanantham Sivaraj , Kanagaraj Inthumathi , Bhargav Pamula Balaji , Ahmed Nafis , Ramesha Kannadka 
Published: August 2022

AbstractLithium‐sulfur (Li−S) batteries are attractive owing to their high energy density and cost‐effectiveness. However, the practical application of Li−S batteries is hindered by uncontrollable lithium dendrite growth and severe polysulfide shuttling during cycling. Here, we fabricated 100 nm thin SiO2 decorated on carbon cloth (SiO2@CC). It is observed that in‐situ lithiation of SiO2 forms a highly lithiophilic LixSiOy layer over SiO2 which further acts as an efficient host for dendrite‐free lithium metal deposition. So lithiated SiO2@CC shows high affinity for homogenous growth of Li while the carbon fibers control the volume change during the deposition/stripping process. Hence, the synergistic effect of LixSiOy layer and carbon cloth (CC) effectively suppresses dendritic Li growth. As a result, the symmetric cell exhibits an ultra‐stable cycling performance over 1000 h with a low overpotential of <25 mV even at a high current density of 1 mA cm−2. Further, the lithiated SiO2@CC is used as a lithium metal‐free anode (also a flexible electrode) for Li−S battery, which exhibits a stable capacity of 800 mAh g−1 over 500 cycles due to its unique structural properties. This work offers new insights and paves the way for developing dendrite‐free, high‐performance Li−S battery technology.
Extracellular matrix stiffness controls cardiac valve myofibroblast activation through epigenetic remodeling
Authors: Walker Cierra J. , Batan Dilara , Bishop Carrie T. , Ramirez Daniel , Aguado Brian A. , Schroeder Megan E. , Crocini Claudia , Schwisow Jessica , Moulton Karen , Macdougall Laura , Weiss Robert M. , Allen Mary A. , Dowell Robin , Leinwand Leslie A. , Anseth Kristi S. 
Published: August 2022

AbstractAortic valve stenosis (AVS) is a progressive fibrotic disease that is caused by thickening and stiffening of valve leaflets. At the cellular level, quiescent valve interstitial cells (qVICs) activate to myofibroblasts (aVICs) that persist within the valve tissue. Given the persistence of myofibroblasts in AVS, epigenetic mechanisms have been implicated. Here, we studied changes that occur in VICs during myofibroblast activation by using a hydrogel matrix to recapitulate different stiffnesses in the valve leaflet during fibrosis. We first compared the chromatin landscape of qVICs cultured on soft hydrogels and aVICs cultured on stiff hydrogels, representing the native and diseased phenotypes respectively. Using assay for transposase‐accessible chromatin sequencing (ATAC‐Seq), we found that open chromatin regions in aVICs were enriched for transcription factor binding motifs associated with mechanosensing pathways compared to qVICs. Next, we used RNA‐Seq to show that the open chromatin regions in aVICs correlated with pro‐fibrotic gene expression, as aVICs expressed higher levels of contractile fiber genes, including myofibroblast markers such as alpha smooth muscle actin (αSMA), compared to qVICs. In contrast, chromatin remodeling genes were downregulated in aVICs compared to qVICs, indicating qVICs may be protected from myofibroblast activation through epigenetic mechanisms. Small molecule inhibition of one of these remodelers, CREB Binding Protein (CREBBP), prevented qVICs from activating to aVICs. Notably, CREBBP is more abundant in valves from healthy patients compared to fibrotic valves. Our findings reveal the role of mechanical regulation in chromatin remodeling during VIC activation and quiescence and highlight one potential therapeutic target for treating AVS.
Enzymatic Synthesis of the Unnatural Nucleotide 2’‐Deoxyisoguanosine 5’‐Monophosphate
Authors: Zhao Fuping , Wei Yifeng , Wang Xinyu , Zhou Yan , Tong Yang , Ang Ee Lui , Liu Shengnan , Zhao Huimin , Zhang Yan 
Published: August 2022

AbstractNaturally occurring DNA contains four canonical bases, forming two Watson‐Crick base pairs (adenine‐thymine, guanine‐cytosine). Efforts over the past decades have led to the development of several unnatural base pairs, enabling the synthesis of unnatural DNA with an expanded genetic alphabet. The engineering of organisms capable of de novo biosynthesis of unnatural DNA would have significant technological and philosophical implications, but remains a challenge. Here we report the enzymatic conversion of 2’‐deoxyxanthosine 5’‐monophosphate (dXMP) into deoxyisoguanosine monophosphate (dBMP), a precursor of the unnatural isoguanine‐isocytosine base pair. The reaction is catalyzed by the bacteriophage enzyme PurZ and bacterial PurB, and is a key addition to the toolbox for de novo biosynthesis of unnatural DNA.
The System Role of Smart Bioenergy: A Multicriteria Assessment
Authors: Szarka Nora , Schmid Christopher , Pfeiffer Diana , Thrän Daniela 
Published: August 2022

AbstractThe smart bioenergy approach encompasses the further development of modern biomass utilization systems into integrated systems consisting of optimized interaction with various renewable energy sources and coupled material/energy utilization. This study introduces the development and application of a multilevel analytic hierarchy and network process (AHP‐ANP) tool – SMARTbioGO – to assess smart bioenergy concepts in a transparent manner. The results indicate that all 36 analyzed bioenergy concepts support the energy system via sustainable biomass use, smart conversion, and system‐beneficial integration. A comprehensive contribution to a sustainable energy system can be achieved through a network of bioenergy concepts.
Catalyst Activity Characterization and Proper Integration in Small‐Scale Biomass Combustion Systems
Authors: Müller Mirjam , Hartmann Ingo 
Published: August 2022

AbstractCatalysts can reduce emissions from biomass combustion systems. Efficient use in small‐scale applications is challenging due to the variations of temperature, fluid flow, and flue gas composition. An analytical procedure was defined and evaluated with three commercial catalysts to realize efficient integration. The characterization included activity measurements at three facilities: a model gas analysis device, a laboratory‐scale combustion system, and a wood log stove. The results demonstrate the possibilities of model gas analysis to define a scope of application and also the need for catalyst characterization under real operation conditions to determine the performance and stability of the final process. Temperature and gas hourly space velocity are the two main parameters influencing catalyst activity.
Boron‐Catalyzed Electrochemical Si−C Bond Formation for Safe and Controllable Benzylation and Allylation of Hydrosilanes
Authors: Beck Alexander D. , Haufe Stefan , Waldvogel Siegfried R. 
Published: August 2022

AbstractThe range of possible applications of B(C6F5)3 extends into many areas of organic and inorganic chemistry. However, electrochemical synthesis with hydrosilanes using B(C6F5)3 to increase yield or scope has not yet been achieved. A comprehensive study on the use of Lewis acidic boron species, especially B(C6F5)3, for the activation of hydrosilanes in presence of commercially available supporting electrolyte for Si−C bond formation was presented. The benzylation and allylation of hydrosilane species was successfully conducted in presence of catalytic amounts of B(C6F5)3 in yields up to 86 %. Screening of electrode materials revealed leaded bronzes as superior for cathodic conversion without contamination of the electrolyte by heavy metals. Supported by cyclic voltammetry studies, B(C6F5)3 activated the hydrosilane for easier nucleophilic access, leading to significant increase in yield and enrichment of the target product in the reaction mixture.
Azobenzene‐based Photochromic Delivery Vehicles for Ions and Small Molecules
Authors: Sahid Hossain Munshi , Chatterjee Sheelbhadra , Bandyopadhyay Subhajit 
Published: August 2022

AbstractMolecular switches have been used as delivery vehicles for various molecular and ionic species. The ones that reversibly operate with light are arguably the best candidates for the purpose as they can be operated using light. The two states of these photoswitchable systems often possess remarkable differences in terms of their structural features and electronic properties. Photochromic systems with the appropriate embellishment of functionalities at suitable positions have thus been used as photoresponsive receptors. The use of light‐driven alterations of the structural features has led to differential molecular recognition with these switchable host molecules. In this article, we discuss the use of such supramolecular systems as the delivery vehicles for ions and molecules that started with the pioneering work by Shinkai back in 1979. This review will explicitly cover the development from 2001 to 2022 with some past background and the future prospects of the field.
Stereoselective synthesis of 3,4‐dihydropyrrolo[1,2‐a]pyrazin‐1(2H)‐one derivatives as PIM kinase inhibitors inspired from marine alkaloids
Authors: Casuscelli Francesco , Ardini Elena , Avanzi Nilla , Badari Alessandra , Casale Elena , Disingrini Teresa , Donati Daniele , Ermoli Antonella , Felder Eduard R. , Galvani Arturo , Isacchi Antonella , Menichincheri Maria , Montemartini Marisa , Orrenius Christian , Piutti Claudia , Salom Barbara , Papeo Gianluca 
Published: August 2022

AbstractWe previously demonstrated that natural product‐inspired 3,4‐dihydropyrrolo[1,2‐a]pyrazin‐1(2H)‐ones derivatives delivered potent and selective PIM kinases inhibitors however with non‐optimal ADME/PK properties and modest oral bioavailability. Herein, we describe a structure‐based scaffold decoration and a stereoselective approach to this chemical class. The synthesis, structure–activity relationship studies, chiral analysis, and pharmacokinetic data of compounds from this inhibitor class are presented herein. Compound 20c demonstrated excellent potency on PIM1 and PIM2 with exquisite kinases selectivity and PK properties that efficiently and dose‐dependently promoted c‐Myc degradation and appear to be promising lead compounds for further development.
Quantification of the Strength of π‐Noncovalent Interactions in Molecular Balances using Density Functional Methods
Authors: Nunar Luka , Aliev Abil E. 
Published: August 2022

AbstractDifferent molecular balances were designed previously to compare noncovalent interactions. However, some balances are difficult to synthesise and there is a need for developing a computational approach. In this work, we probe noncovalent interactions of π systems using DFT methods to assess their reliability in reproducing experimentally measured conformer populations. Based on our results, the PW6B95D3 functional performed best, followed by M11L and ωB97XD. Additionally, the simulation of the rotation of the hydroxyl group revealed stabilising OH⋯Alkyne and OH⋯Nitrile interactions that are difficult to identify experimentally. These methods were then applied to compare the strengths of sulfur⋯π interactions in molecules which have not been explored experimentally. Compared to the hydroxyl counterpart, the simulation of the thiol group rotation showed that the geometry of the conformer with the two sulfur lone pairs oriented towards the aromatic ring or the double bond is stabilised, suggesting that S(LP)⋯π interactions can be attractive in nature. The ability of sulfur to rearrange its electronic surrounding to form an attractive interaction with π systems, including those with either electron‐donating or withdrawing groups, was also confirmed. Overall, the results show a promising future for both qualitative and quantitative assessments of the strengths of noncovalent interactions using selected DFT techniques.
Impact of acupuncture and integrative therapies on chemotherapy‐induced peripheral neuropathy: A multicentered, randomized controlled trial
Authors: Ben‐Arye Eran , Hausner David , Samuels Noah , Gamus Dorit , Lavie Ofer , Tadmor Tamar , Gressel Orit , Agbarya Abed , Attias Samuel , David Adi , Schiff Elad 
Published: August 2022

BackgroundTo explore the impact of acupuncture with other complementary and integrative medicine (CIM) modalities on chemotherapy‐induced peripheral neuropathy (CIPN) and quality of life (QoL) in oncology patients.MethodsIn this prospective, pragmatic, and patient‐preference study, patients with CIPN were treated with acupuncture and CIM therapies (intervention group) or standard care alone (controls) for 6 weeks. Patients in the intervention arm were randomized to twice‐weekly acupuncture‐only (group A) or acupuncture with additional manual‐movement or mind–body CIM therapies (group B). Severity of CIPN was assessed at baseline and at 6 weeks using the Functional Assessment of Cancer Therapy‐Taxane (FACT‐Tax) tool. Other QoL‐related outcomes were assessed with the European Organization for Research and Treatment of Cancer Quality of Life Questionnaire (EORTC); and the Measure Yourself Concerns and Well‐being questionnaire. Von Frey measurements examined perception thresholds.ResultsOf 168 participants, 136 underwent the study intervention (group A, 69; group B, 67), with 32 controls. Baseline‐to‐6‐week assessment scores improved significantly in the intervention arm (vs controls) on FACT‐Tax (p = .038) and emotional well‐being (p = .04) scores; FACT‐TAX scores for hand numbness/tingling (p = .007) and discomfort (p < .0001); and EORTC physical functioning (p = .045). Intervention groups A and B showed improved FACT‐Tax physical well‐being (p < .001), FACT‐TAX total score (p < .001), FACT‐TAX feet discomfort (p = .003), and EORTC pain (p = .017) scores.ConclusionsAcupuncture, with or without CIM modalities, can relieve CIPN‐related symptoms during oncology treatment. This is most pronounced for hand numbness, tingling, pain, discomfort, and for physical functioning.
Ten year age‐ and sex‐specific temporal trends in incidence and prevalence of heart failure in Västra Götaland, Sweden
Authors: Wideqvist Maria , Rosengren Annika , Schaufelberger Maria , Pivodic Aldina , Fu Michael 
Published: August 2022

AbstractAimHeart failure (HF) is predominantly a disorder of the elderly. During the last decades, cardiovascular primary and secondary prevention and life expectancy have improved. Accordingly, trends in incidence and prevalence of HF are dynamic and may differ over time by age and gender. We aim to investigate the overall and age‐specific and sex‐specific trends, in incidence, prevalence, and the proportion with co‐morbidities of HF over a 10 year period in Region Västra Götaland, Sweden.Methods and resultsThe VEGA database is an administrative database of all patients managed in hospital and/or in primary care (private and public) living in Region Västra Götaland. All patients with a main or contributory diagnosis of HF (I50) aged 18 years or older between 2008 and 2017 were included. Incidence and prevalence of HF were calculated based on the entire adult population of Region Västra Götaland. The adult population in Region Västra Götaland increased by 8% from 2008 (n = 1 234 609) to 2017 (n = 1 338 906). Half the population was female and 69% < 60 years of age, both constant over time. In total, 62 228 incident cases of HF were identified. In 2008, we identified 6464 cases, mean age 78.7 (11.5) years, and 49.8% (n = 3222) men, while in 2017, 5727 cases were identified, mean age 78.3 (11.8) years, and 52.5% (n = 3006) men. The overall yearly incidence rate of HF decreased by 3%, RR 0.97 (95% CI 0.96–0.97) per year, P < 0.0001, mainly driven by the age categories >75 years. A constantly higher incidence of HF was seen for men compared with women in all age categories, RR 1.46 (95% CI 1.44–1.49), P < 0.0001. During the same period, we observed a steady increase in overall prevalence from 1.8% for women and 2.0% for men in 2008, to 2.4% in women and 2.8% in men in 2017, particularly in those >85 years of age who had a prevalence of 16.5% (men) and 14.6% (women) in 2008 and 23.5% (men) and 21.5% (women) in 2017. The overall 1 year mortality rate was 22.7%. When adjusted for age, women had a lower risk for death by 13% compared with men [hazard ratio 0.87 (95% CI 0.84–0.90, P < 0.0001)].ConclusionWe saw a decrease in overall incidence, but incidence of HF remains high, particularly in the oldest age groups. Prevalence of HF keeps increasing particularly in those aged >85 years. Our findings emphasize the need for implementation of effective preventive strategies for HF.
Selective Chemical Substitution of Cu in the Structure of TiAl3 Type InPd3: Experimental and Theoretical Studies
Authors: Roy Nilanjan , Kuila Sandip K. , Harshit  , Pramanik Parna , Jana Partha P. 
Published: August 2022

AbstractInPd3‐xCux (x=0–1) were prepared by high temperature synthesis starting from the highly pure constituent elements. The crystal structures were determined by X‐ray diffraction. In the structure of InPd3‐xCux (x=0–1), Cu stabilizes the TiAl3‐type InPd3 and selectively substitutes one of the two Pd positions and at the limiting composition ordered InPd2Cu is formed where Cu completely occupies that position. The intriguing selective substitution was investigated by first‐principles total energy calculations followed by electronic structure and chemical bonding analysis.
Synthesis of Oxazole–Tetrahydropyran Hybrids and Study on Their Antiproliferative Activity Against Human Tumour Cells
Authors: Quintana Vanesa , González‐Bakker Aday , Padrón Juan I. , Martín Víctor S. , Padrón José M. , Davyt Danilo , Valdomir Guillermo 
Published: August 2022

AbstractA series of triazole linked tetrahydropyran–oxazole hybrids was synthesized based on a previously reported lead compound with selective antiproliferative activity against human tumour cell lines. The series was prepared to evaluate the impact of LogP and different modifications in the activity, and the new compounds were assayed against A549, HBL‐100, HeLa, SW1573, T‐47D, and WiDr cell lines. Also, the potentiality to be P‐gp substrate was tested. The compounds exhibited good antiproliferative results when compared with the standards cisplatin and 5‐fluorouracil. In silico studies to evaluate pharmacokinetic properties using pkCSM software were also carried out.
Selective Electrochemical Dibromination of Terpenes and Naturally Derived Olefins
Authors: Gombos Lilla G. , Werner Leo , Schollmeyer Dieter , Martínez‐Huitle Carlos A. , Waldvogel Siegfried R. 
Published: August 2022

AbstractA simple electrochemical protocol is established for the selective alkene dibromination of naturally derived olefins, such as terpenes. The use of hazardous Br2 or its analogues have been elegantly avoided by employing readily available, inexpensive, and harmless sodium bromide with a dual role as reagent and supporting electrolyte in combination with sustainable carbon‐based electrodes. This electrochemical protocol provides the desired products with good to excellent yields up to 82 % with 10 examples. Scalability has been proved by a 5‐fold scale‐up. Notably, higher yields and selectivity were achieved in comparison to conventional bromination by Br2 and DMSO/HBr system and the dibrominated compound was eligible for further functionalization, such as cyanation according to the Kolbe nitrile synthesis protocol.