bluuebunny/crossref_metadata_2025_split huggingface dataset:
On the Use of Differential Scanning Calorimetry for Thermal Hazard Assessment of New Chemistry: Avoiding Explosive Mistakes
Authors: Green Sebastian P. , Wheelhouse Katherine M. , Payne Andrew D. , Hallett Jason P. , Miller Philip W. , Bull James A. 
Published: August 2020

AbstractDifferential scanning calorimetry (DSC) is increasingly used as evidence to support a favourable safety profile of novel chemistry, or to highlight the need for caution. DSC enables preliminary assessment of the thermal hazards of a potentially energetic compound. However, unlike other standard characterisation methods, which have well defined formats for reporting data, the current reporting of DSC results for thermal hazard assessment has shown concerning trends. Around half of all results in 2019 did not include experimental details required to replicate the procedure. Furthermore, analysis for thermal hazard assessment is often only conducted in unsealed crucibles, which could lead to misleading results and dangerously incorrect conclusions. We highlight the specific issues with DSC analysis of hazardous compounds currently in the organic chemistry literature and provide simple “best practice” guidelines which will give chemists confidence in reported DSC results and the conclusions drawn from them.
An α‐Cyclopropanation of Carbonyl Derivatives by Oxidative Umpolung
Authors: Bauer Adriano , Di Mauro Giovanni , Li Jing , Maulide Nuno 
Published: August 2020

AbstractThe reactivity of iodine(III) reagents towards nucleophiles is often associated with umpolung and cationic mechanisms. Herein, we report a general process converting a range of ketone derivatives into α‐cyclopropanated ketones by oxidative umpolung. Mechanistic investigation and careful characterization of side products revealed that the reaction follows an unexpected pathway and suggests the intermediacy of non‐classical carbocations.
Catalytic Enantioselective [2+2] Cycloaddition of α‐Halo Acroleins: Construction of Cyclobutanes Containing Two Tetrasubstituted Stereocenters
Authors: Zeng Lei , Xu Jingjing , Zhang Dongsheng , Yan Zhongliang , Cheng Guolin , Rao Weidong , Gao Lizhu 
Published: August 2020

AbstractA catalytic enantioselective formal [2+2] cycloaddition between α‐halo acroleins and electronically diverse arylalkenes is described. In the presence of (S)‐oxazaborolidinium cation as the catalyst, densely functionalized cyclobutanes containing two vicinal tetrasubstituted stereocenters were produced in high yields and high diastereoselectivities with excellent enantioselectivities. Mechanistic studies revealed that the cis isomer could be transformed into the trans isomer via an enantiocontrolled process. A gram‐scale reaction of this catalytic method was used to demonstrate its synthetic potential.
General Principles for the Design of Visible‐Light‐Responsive Photoswitches: Tetra‐ortho‐Chloro‐Azobenzenes
Authors: Lameijer Lucien N. , Budzak Simon , Simeth Nadja A. , Hansen Mickel J. , Feringa Ben L. , Jacquemin Denis , Szymanski Wiktor 
Published: August 2020

AbstractMolecular photoswitches enable reversible external control of biological systems, nanomachines, and smart materials. Their development is driven by the need for low energy (green‐red‐NIR) light switching, to allow non‐invasive operation with deep tissue penetration. The lack of clear design principles for the adaptation and optimization of such systems limits further applications. Here we provide a design rulebook for tetra‐ortho‐chloroazobenzenes, an emerging class of visible‐light‐responsive photochromes, by elucidating the role that substituents play in defining their key characteristics: absorption spectra, band overlap, photoswitching efficiencies, and half‐lives of the unstable cis isomers. This is achieved through joint photochemical and theoretical analyses of a representative library of molecules featuring substituents of varying electronic nature. A set of guidelines is presented that enables tuning of properties to the desired application through informed photochrome engineering.
Fullerenes as Key Components for Low‐Dimensional (Photo)electrocatalytic Nanohybrid Materials
Authors: Puente Santiago Alain R. , Fernandez‐Delgado Olivia , Gomez Ashley , Ahsan Md Ariful , Echegoyen Luis 
Published: August 2020

AbstractAn emerging class of heterostructures with unprecedented (photo)electrocatalytic behavior, involving the combination of fullerenes and low‐dimensional (LD) nanohybrids, is currently expanding the field of energy materials. The unique physical and chemical properties of fullerenes have offered new opportunities to tailor both the electronic structures and the catalytic activities of the nanohybrid structures. Here, we comprehensively review the synthetic approaches to prepare fullerene‐based hybrids with LD (0D, 1D, and 2D) materials in addition to their resulting structural and catalytic properties. Recent advances in the design of fullerene‐based LD nanomaterials for (photo)electrocatalytic applications are emphasized. The fundamental relationship between the electronic structures and the catalytic functions of the heterostructures, including the role of the fullerenes, is addressed to provide an in‐depth understanding of these emerging materials at the molecular level.
Anisotropic Protein Organofibers Encoded With Extraordinary Mechanical Behavior for Cellular Mechanobiology Applications
Authors: Ma Chao , Li Bo , Shao Baiqi , Wu Baiheng , Chen Dong , Su Juanjuan , Zhang Hongjie , Liu Kai 
Published: August 2020

AbstractHydrogels enable a variety of applications due to their dynamic networks, structural flexibility, and tailorable functionality. However, their mechanical performances are limited, specifically in the context of cellular mechanobiology. It is also difficult to fabricate robust gel networks with a long‐term durability. Thus, a new generation of soft materials showing outstanding mechanical behavior for mechanobiology applications is highly desirable. We combined synthetic biology and supramolecular assembly to prepare elastin‐like protein (ELP) organogel fibers with extraordinary mechanical properties. The mechanical performance and stability of the assembled anisotropic proteins are superior to other organo‐/hydrogel systems. Bone‐derived mesenchymal cells were introduced into the organofiber system for stem‐cell lineage differentiation. This approach demonstrates the feasibility of mechanically strong and anisotropic organonetworks for mechanobiology applications and holds great potential for tissue‐regeneration translations.
Anion Solvation Reconfiguration Enables High‐Voltage Carbonate Electrolytes for Stable Zn/Graphite Cells
Authors: Chen Zheng , Tang Yue , Du Xiaofan , Chen Bingbing , Lu Guoli , Han Xiaoqi , Zhang Yaojian , Yang Wuhai , Han Pengxian , Zhao Jingwen , Cui Guanglei 
Published: August 2020

AbstractConventional carbonate solvents with low HOMO levels are theoretically compatible with the low‐cost, high‐voltage chemistry of Zn/graphite batteries. However, the nucleophilic attack of the anion on carbonates induces an oxidative breakdown at high potentials. Here, we restore the inherent anodic stability of carbonate electrolytes by designing a micro‐heterogeneous anion solvation network. Based on the addition of a strongly electron‐donating solvent, trimethyl phosphate (TMP), the oxidation‐vulnerable anion‐carbonate affinities are decoupled because of the preferential sequestration of anions into solvating TMP domains around the metal cations. The hybridized electrolytes elevate the electrochemical window of carbonate electrolytes by 0.45 V and enable the operation of Zn/graphite dual‐ion cells at 2.80 V with a long cycle life (92 % capacity retention after 1000 cycles). By inheriting the non‐flammability from TMP and the high ion‐transport kinetics from the carbonate systems, this facile strategy provides cells with the additional benefits of fire retardancy and high‐power capability.
Sonocrystallization of a Palm‐Based Fat with Low Level of Saturation in a Scraped Surface Heat Exchanger
Authors: da Silva Thais Lomonaco Teodoro , Martini Silvana 
Published: August 2020

AbstractPhysical properties of fats are affected by the reduction of saturated fatty acids. One method for retaining desired properties is the use of high‐intensity ultrasound (HIU). The aim of this study was to investigate the influence of HIU power levels, pulse time, and position on the physical properties of a low‐saturated palm‐based fat crystallized in a scraped surface heat exchanger (SSHE). The sample was crystallized in a SSHE at 26 °C, using a 11 L hour−1 flow rate, and agitation of 344 rpm in the barrels and 208 rpm in the pin worker. HIU was applied using a 12.7 mm tip coupled to a water jacketed (26 °C) flow cell that was placed at the end of the SSHE process. Sonication conditions were 20%, 50%, or 80% amplitude using pulses (5 and 10 s) or continuous sonication. After choosing the best HIU condition, the position of the flow cell was changed to different positions within the SSHE: before the first barrel (HIU‐0), between the two barrels (HIU‐1), between the second barrel and the pin worker (HIU‐2), and after the pin worker (HIU‐3). The best sonication condition from the first set of experiments was when HIU was applied using 50% amplitude and 10 s pulses. This condition resulted in higher oil binding capacity (OBC) and storage modulus (G') compared to the non‐sonicated sample (OBC: 77% against 69.5%; G':154 kPa against 108 kPa). The best HIU position was HIU‐3 since no further agitation was applied. The lack of agitation after sonication induced secondary nucleation and generated a strong crystalline network.
A New Green Method for the Production Polyvinylchloride Plasticizers from Fatty Acid Methyl Esters of Vegetable Oils
Authors: Cherepanova Anna , Savel'ev Evgeniy , Alieva Leila , Kuznetsova Irina , Sapunov Valentin 
Published: August 2020

AbstractThe current work has shown the potentials for the aerobic oxidation of fatty acid methyl ester (FAME) of vegetable oils in the production of polyvinylchloride (PVC) plasticizers with the exclusion of other reagents. The reaction mixtures contain epoxidized derivatives of FAME, and esters, with the quantity of the ester groups being higher than in the initial raw material. It was established that the increase in the additional ester groups resulting from the “aerobic” Baeyer‐Villiger (BV) reaction has a significantly positive influence on the plasticizing ability of the oxidized FAME mixtures for PVC when compared to the formation of epoxide compounds. The development of the technology for the production of PVC plasticizers proposed in this investigation provides an opportunity for resolving some of the environmental issues normally associated with the use of phthalate‐based plasticizers.
Representation of Women as Authors of Rheumatology Research Articles
Authors: Bagga Ekta , Stewart Sarah , Gamble Gregory D. , Hill Janine , Grey Andrew , Dalbeth Nicola 
Published: August 2020

ObjectiveIn academic medicine, journal article authorship is central to career advancement and promotion. This study aimed to examine the contemporary representation of women as first and senior authors of rheumatology original research articles.MethodsThe gender of the first and senior author, disease category, research design, and funding source were extracted from rheumatology original research articles published in high‐impact rheumatology and general medical journals between 2015 and 2019.ResultsThe analysis included 7,651 original research articles. In total, 51.5% of the articles had women first authors (95% confidence interval [95% CI] 50.4–52.6%) and 35.3% had women senior authors (95% CI 34.2–36.4%). Women were significantly less likely to be first and senior authors of articles reporting randomized controlled trials compared with other clinical research designs (P < 0.001), and of articles reporting industry‐funded/industry‐initiated studies compared with studies not funded by industry (P ≤ 0.01). Of the articles reporting industry‐funded/industry‐initiated randomized controlled trials, women were first authors in 18.5% (95% CI 13.8–24.0%) and senior authors in 23.9% (95% CI 18.6–29.8%).ConclusionIn rheumatology research articles, there is gender parity for first authorship, but women are underrepresented in senior authorship positions. Underrepresentation of women in authorship is particularly apparent in articles reporting randomized controlled trials, and especially those that are initiated by industry.
Do new research issues attract more citations? A comparison between 25 Scopus subject categories
Authors: Thelwall Mike , Sud Pardeep 
Published: August 2020

AbstractFinding new ways to help researchers and administrators understand academic fields is an important task for information scientists. Given the importance of interdisciplinary research, it is essential to be aware of disciplinary differences in aspects of scholarship, such as the significance of recent changes in a field. This paper identifies potential changes in 25 subject categories through a term comparison of words in article titles, keywords and abstracts in 1 year compared to the previous 4 years. The scholarly influence of new research issues is indirectly assessed with a citation analysis of articles matching each trending term. While topic‐related words dominate the top terms, style, national focus, and language changes are also evident. Thus, as reflected in Scopus, fields evolve along multiple dimensions. Moreover, while articles exploiting new issues are usually more cited in some fields, such as Organic Chemistry, they are usually less cited in others, including History. The possible causes of new issues being less cited include externally driven temporary factors, such as disease outbreaks, and internally driven temporary decisions, such as a deliberate emphasis on a single topic (e.g., through a journal special issue).
Metal Nanoparticles‐Enhanced Biosensors: Synthesis, Design and Applications in Fluorescence Enhancement and Surface‐enhanced Raman Scattering
Authors: Yaraki Mohammad Tavakkoli , Tan Yen Nee 
Published: August 2020

AbstractMetal nanoparticles (NP) that exhibit localized surface plasmon resonance play an important role in metal‐enhanced fluorescence (MEF) and surface‐enhanced Raman scattering (SERS). Among the optical biosensors, MEF and SERS stand out to be the most sensitive techniques to detect a wide range of analytes from ions, biomolecules to macromolecules and microorganisms. Particularly, anisotropic metal NPs with strongly enhanced electric field at their sharp corners/edges under a wide range of excitation wavelengths are highly suitable for developing the ultrasensitive plasmon‐enhanced biosensors. In this review, we first highlight the reliable methods for the synthesis of anisotropic gold NPs and silver NPs in high yield, as well as their alloys and composites with good control of size and shape. It is followed by the discussion of different sensing mechanisms and recent advances in the MEF and SERS biosensor designs. This includes the review of surface functionalization, bioconjugation and (directed/self) assembly methods as well as the selection/screening of specific biorecognition elements such as aptamers or antibodies for the highly selective bio‐detection. The right combinations of metal nanoparticles, biorecognition element and assay design will lead to the successful development of MEF and SERS biosensors targeting different analytes both in‐vitro and in‐vivo. Finally, the prospects and challenges of metal‐enhanced biosensors for future nanomedicine in achieving ultrasensitive and fast medical diagnostics, high‐throughput drug discovery as well as effective and reliable theranostic treatment are discussed.
Electrolytes for Lithium‐ and Sodium‐Metal Batteries
Authors: Xu Chenxuan , Yang Yulu , Wang Huaping , Xu Biyi , Li Yutao , Tan Rou , Duan Xiaochuan , Wu Daxiong , Zhuo Ming , Ma Jianmin 
Published: August 2020

AbstractHigh‐energy‐density batteries have attracted significant attention due to the huge demand in electric transportation in future. Metal‐based batteries, especially lithium metal batteries (LMBs) and sodium metal batteries (SMBs), have been hot research topics nowadays. The uncontrolled growth of metal dendrites has retarded the development of LMBs and SMBs. Various electrolytes have been explored to meet the demand of high‐performance metal‐based batteries, such as additives‐contained electrolytes, polymer electrolytes, and solid‐state electrolytes. To guide the development of electrolytes in LMBs and SMBs, we organize this roadmap to give out the status of present research and future challenges in this field. We also hope that the readers can get the knowledge and ideas from this roadmap.
In vitro and in silico anticancer evaluation of a medicinal mushroom, Ganoderma neo‐japonicum Imazeki, against human colonic carcinoma cells
Authors: Lau Meng‐Fei , Chua Kek‐Heng , Sabaratnam Vikineswary , Kuppusamy Umah Rani 
Published: August 2020

AbstractGanoderma neo‐japonicum is a well‐known medicinal mushroom in Asian countries. However, scientific validations on its curative activities are confined to cirrhosis and diabetes. In this study, the anticancer properties of G. neo‐japonicum were evaluated using cellular and computational models. The ethanolic extract (EtOH) with a promising inhibitory effect was fractionated into four different fractions: hexane (Hex), chloroform (Chl), butanol (Btn), and aqueous (Aq). The active fractions were then subjected to cell apoptosis assessment and phytochemical profiling. Molecular docking was conducted to elucidate the affinity of selected constituents towards antiapoptotic Bcl‐2 protein. The butanol fraction showed the highest antioxidant activities as well as total phenolic content. Both hexane and chloroform fractions exerted a potent cytotoxic effect on colonic carcinoma cells through the induction of apoptosis. Phytochemical analysis revealed that the chloroform fraction is terpenoid enriched whereas the hexane fraction comprises predominantly sterol constituents. Stellasterol and 1,25‐dihydroxyvitamin D3 3‐glycoside were demonstrated to have a high affinity towards Bcl‐2 protein. Overall, G. neo‐japonicum can be considered as a compelling therapeutic candidate for cancer treatment.
Entflechtung von Wachstum und Ressourcenverbrauch
Authors: Graf Jürgen 
Published: August 2020

AbstractUnsere gesellschaftliche Verantwortung gegenüber unserer Umwelt verlangt ein grundsätzliches Umdenken im Bauwesen. Die bisherigen Bauweisen haben einen großen Anteil an den Umweltbelastungen wie Umweltverschmutzung, Verlust der Biodiversität und Klimawandel. Umweltverträgliches Bauen kann erreicht werden durch konsequente Einhaltung effizienter, konsistenter und suffizienter Bauweisen. Effizient zu bauen heißt Ressourcen und Energie zu sparen. Konsistent zu bauen bedeutet mit umweltverträglich hergestellten Bauprodukten aus nachwachsenden Ressourcen und in Kreislaufwirtschaft zu konstruieren. Die Rückbaubarkeit von Bauelementen und Bauteilen ist dabei für die Wiederverwendbarkeit unerlässlich. Suffizient zu bauen bedeutet Ressourcenverzicht durch die intelligente Nutzung von Gebäuden. Umweltverträgliches Bauen ist im Kern Abfallvermeidung durch zirkuläre Wertschöpfung und damit die Entflechtung von Wachstum und Ressourcenverbrauch. Die Umsetzung in die Baupraxis gelingt nur durch die konsequente Zusammenarbeit aller am Bau Beteiligten. Die Rahmenbedingungen dazu sind durch die Politik vorzugeben. Wissenschaftliche Forschungen und wirtschaftliche Entwicklungen standardisierter, katalogisierter Verbindungen, Bauelemente und Bauteile sind unerlässlich für den Erfolg von Abfallvermeidung. Anhand des konstruktiven Holzbaus wird die zirkuläre Wertschöpfung im Bauwesen aufgezeigt.
Exploratory analysis of machine learning approaches for surveillance of Zika‐associated birth defects
Authors: Lusk Richard , Zimmerman John , VanMaldeghem Kelley , Kim Suzanna , Roth Nicole M. , Lavinder James , Fulton Anna , Raycraft Meghan , Ellington Sascha R. , Galang Romeo R. 
Published: August 2020

AbstractIn 2016, Centers for Disease Control and Prevention (CDC) established surveillance of pregnant women with Zika virus infection and their infants in the U.S. states, territories, and freely associated states. To identify cases of Zika‐associated birth defects, subject matter experts review data reported from medical records of completed pregnancies to identify findings that meet surveillance case criteria (manual review). The volume of reported data increased over the course of the Zika virus outbreak in the Americas, challenging the resources of the surveillance system to conduct manual review. Machine learning was explored as a possible method for predicting case status. Ensemble models (using machine learning algorithms including support vector machines, logistic regression, random forests, k‐nearest neighbors, gradient boosted trees, and decision trees) were developed and trained using data collected from January 2016–October 2017. Models were developed separately, on data from the U.S. states, non‐Puerto Rico territories, and freely associated states (referred to as the U.S. Zika Pregnancy and Infant Registry [USZPIR]) and data from Puerto Rico (referred to as the Zika Active Pregnancy Surveillance System [ZAPSS]) due to differences in data collection and storage methods. The machine learning models demonstrated high sensitivity for identifying cases while potentially reducing volume of data for manual review (USZPIR: 96% sensitivity, 25% reduction in review volume; ZAPSS: 97% sensitivity, 50% reduction in review volume). Machine learning models show potential for identifying cases of Zika‐associated birth defects and for reducing volume of data for manual review, a potential benefit in other public health emergency response settings.