bluuebunny/crossref_metadata_2025_split huggingface dataset:
Acquired epidermodysplasia verruciformis in renal‐transplant recipients
Authors: Gara Soumaya , Jones Meriem , Litaiem Noureddine , Hedri Hafedh , Rammeh Soumaya , Zeglaoui Faten 
Published: August 2020

AbstractAcquired epidermodysplasia verruciformis in renal‐transplant recipients is associated with a high risk for developing squamous cell carcinoma. An accurate diagnosis and a regular monitoring in this high‐risk population must be stressed.
Isomorphous substitution method to fabricating pure phase Al‐doped zinc malachite: defects driven promotion improvement and enhanced synergy between Cu−ZnO
Authors: Narkhede Nilesh , Zheng Huayan , Zhang Huacheng , Zhang Guoqiang , Li Zhong 
Published: August 2020

AbstractA two‐step strategy for making Al‐doped pure‐phase zinc malachite has been demonstrated to improve the microstructure properties of Cu/ZnO/Al2O3 catalyst. The optimal incorporation of Al into the single‐phase zinc malachite lattice improved promotional effect of Al to utmost extent. Introduction of Al in zinc malachite lattice leads to a dispersion and stabilization of CuO domains and perceive maximum degree of intimate solid solution of the three metal oxides in the calcined catalysts owing to the enhanced “dilution” effect. The maximum of 8 mol% of Al based on Cu could be introduced in zinc malachite without any by‐phase formation. The best performing catalyst, IS32‐Al0.08C unveil ∼8.8‐fold increase in the methanol formation rate as compared to the unpromoted catalyst. Al was found to promote the synergy between Cu−ZnO by introducing defect sites as well as electronically modifying ZnO reducibility. For the first time, such an effective strategy of promoter incorporation is reported for the formation of Cu/ZnO/Al2O3 catalyst with exceptional microstructure properties.
Fe/Co Containing N‐Doped Hierarchical Porous Carbon Microcuboids and Microcylinders as Efficient Catalysts for Oxygen Reduction Reaction
Authors: Zu Zhao‐Yang , Mi Jian‐Li , Wu Bo , Liu Lu 
Published: August 2020

AbstractTransition metal‐nitrogen‐carbon (M−N−C) materials have received extensive attention as promising catalysts for oxygen reduction reaction (ORR). The surface morphology and the pore structure of the carbon supports have important effects on the ORR activity. Herein, metal‐organic complexes were prepared via a simple NaOH‐mediated method by the organometallic reaction of Fe3+/Co2+ ions and benzimidazole in the presence of polyvinylpyrrolidone. Metal‐organic complexes with either cuboid or cylindrical morphologies were obtained by modulating the initial ratio of Fe3+/Co2+. FeCo containing N‐doped carbon catalysts (FexCoy−N−C) decorated with FexCoy nanoparticles were then fabricated by a direct carbonization of the metal‐organic complexes. FexCoy−N−C catalysts have hierarchical micro‐/mesoporous structure and retain the morphologies of microcuboids and microcylinders of the metal‐organic complexes precursors. The Fe1Co7−N−C exhibits promising catalytic activity with an onset potential of 0.967 V, a half‐wave potential of 0.816 V, and a limiting current density of 4.86 mA cm−2 in 0.1 M KOH. The ORR catalytic activity should be attributed to the FeCo−Nx active sites and the encapsulated FeCo alloy nanoparticles activating the surrounding N‐doped carbon layers.
Preparation of High‐Density Fuel Through Dimerization of β‐Pinene
Authors: Xu Juan , Zhu Ping , Liu Xiangyi , Hou Ying , Yang Xiaoqin , Shan Shaoyun , Ma Yong , Pan Duo , Dong Binbin , Guo Zhanhu 
Published: August 2020

AbstractHigh‐density fuel was prepared by catalytic dimerization and subsequent hydrogenation. Different amounts of phosphotungstic acid (H3PW12O40, HPW) were loaded on mesoporous silica (SBA‐15) by a simple impregnation method to prepare HPW/SBA‐15 catalysts. The prepared catalysts were mesoporous. Characterizations indicated that the dispersion and the specific surface area depend on the HPW amount. The obtained dimers from catalytic dimerization of β‐pinene underwent isomerization and then dimerized to form the heterogeneous products. At the optimum load of HPW, the HPW/SBA‐15 catalyst displayed the highest catalytic activity and the increased yield of dimer for a 3‐h reaction. After the subsequent hydrogenation reaction, the obtained hydrogenated dimer products displayed a density and a volume calorific value comparable to those of commercial JP‐10.
Recent advances and strategies in the stabilization of single‐atom catalysts for electrochemical applications
Authors: Li Junjie , Zhang Lei , Doyle‐Davis Kieran , Li Ruying , Sun Xueliang 
Published: August 2020

AbstractOwing to the rapidly increasing consumption of fossil fuels, finding clean and reliable new energy sources is of the utmost importance. Thus, developing highly efficient and low‐cost catalysts for electrochemical reactions in energy conversion devices is crucial. Single‐atom catalysts (SACs) with maximum metal atom utilization efficiency and superior catalytic performance have attracted significant attention, especially for electrochemical reactions. However, because of the highly unsaturated coordination environment, the stability of SACs can be a challenge for practical applications. In this review, we will summarize the strategies to increase the stability of SACs and synthesizing stable SACs, as well as the application of SACs in electrochemical reactions. Finally, we offer a perspective on the development of advanced SACs through rational design and a deeper understanding of SACs with the help of in situ or operando techniques in electrochemical reactions.
Simple Synthesis of a Heterocyclophane Exhibiting Anti‐c‐Met Activity by Acting as a Hatch Blocking Access to the Active Site**
Authors: Takimoto Tatsuya , Sasaki Hideaki , Tsue Hirohito , Takahashi Hiroki , MacKerell Alexander D. , Nakamura Ayumi , Nakano Katsuya , Okazaki Eori , Betsuyaku Tatsuki , Tachibana Ryosuke , Hioki Kazuhito , Yoluk Ozge , Jo Sunhwan 
Published: August 2020

AbstractA simple approach to the synthesis of heterocyclophane consisting of two 4,4’‐bithiazoles has been developed in mild conditions. The heterocyclophane with two short chains was conveniently prepared by Hantzsch thiazoles synthesis using the reaction of 3‐tert‐butoxycarbonyl‐3‐azapentanethiocarboxamide with 1,4‐dibromobutane‐2,3‐dione in methanol under reflux for only 15 min. Amino groups at the linkers of this heterocyclophane can be functionalized to give acylated and carbamate derivatives. Their properties as protein kinase inhibitors were investigated, and one of the heterocyclophanes exhibited specific anti‐activity for c‐mesenchymal epithelial transition factor (IC50=603 nm), among seven types of protein kinases investigated. The computational site identification by ligand competitive saturation method was used to determine why the one heterocyclophane exhibited strong anti‐activity for c‐mesenchymal epithelial transition factor.
Hierarchical Carbon Nanowire/Ni@MnO2 Nanocomposites for High‐Performance Asymmetric Supercapacitors
Authors: Kang Chenxia , Fang Ju , Fu Likang , Li Shuxian , Liu Qiming 
Published: August 2020

AbstractA 3D hierarchical carbon cloth/nitrogen‐doped carbon nanowires/Ni@MnO2 (CC/N‐CNWs/Ni@MnO2) nanocomposite electrode was rationally designed and prepared by electrodeposition. The N‐CNWs derived from polypyrrole (PPy) nanowires on the carbon cloth have an open framework structure, which greatly increases the contact area between the electrode and electrolyte and provides short diffusion paths. The incorporation of the Ni layer between the N‐CNWs and MnO2 is beneficial for significantly enhancing the electrical conductivity and boosting fast charge transfer as well as improving the charge‐collection capacity. Thus, the as‐prepared 3D hierarchical CC/N‐CNWs/Ni@MnO2 electrode exhibits a higher specific capacitance of 571.4 F g−1 compared with those of CC/N‐CNWs@MnO2 (311 F g−1), CC/Ni@MnO2 (196.6 F g−1), and CC@MnO2 (186.1 F g−1) at 1 A g−1 and remarkable rate capability (367.5 F g−1 at 10 A g−1). Moreover, asymmetric supercapacitors constructed with CC/N‐CNWs/Ni@MnO2 as cathode material and activated carbon as anode material deliver an impressive energy density of 36.4 W h kg−1 at a power density of 900 W kg−1 and a good cycling life (72.8 % capacitance retention after 3500 cycles). This study paves a low‐cost and simple way to design a hierarchical nanocomposite electrode with large surface area and superior electrical conductivity, which has wide application prospects in high‐performance supercapacitors.
Stabilization of the Triplet Biradical Intermediate of 5‐Methylcytosine Enhances Cyclobutane Pyrimidine Dimer (CPD) Formation in DNA
Authors: Lee Wook , Matsika Spiridoula 
Published: August 2020

AbstractCyclobutane pyrimidine dimer (CPD) is a photoproduct formed by two stacked pyrimidine bases through a cycloaddition reaction upon irradiation. Owing to its close association with skin cancer, the mechanism of CPD formation has been studied thoroughly. Among many aspects of CPD, its formation involving 5‐methylcytosine (5mC) has been of special interest because the CPD yield is known to increase with C5‐methylation of cytosine. In this work, high‐level quantum mechanics/molecular mechanics (QM/MM) calculations are used to examine a previously experimentally detected pathway for CPD formation in hetero (thymine‐cytosine and thymine‐5mC) dipyrimidines, which is facilitated through intersystem crossing in thymine and formation of a triplet biradical intermediate. A DNA duplex model system containing a core sequence TmCG or TCG is used. The stabilization of a radical center in the biradical intermediate by the methyl group of 5mC can lead to increased CPD yield in TmCG compared with its non‐methylated counterpart, TCG, thereby suggesting the existence of a new pathway of CPD formation enhanced by 5mC.
Structure‐Guided Design of Formate Dehydrogenase for Regeneration of a Non‐Natural Redox Cofactor
Authors: Guo Xiaojia , Wang Xueying , Liu Yuxue , Li Qing , Wang Junting , Liu Wujun , Zhao Zongbao K. 
Published: August 2020

AbstractFormate dehydrogenase (FDH) has been widely used for the regeneration of the reduced nicotinamide adenine dinucleotide (NADH). To utilize nicotinamide cytosine dinucleotide (NCD) as a non‐natural redox cofactor, it remains challenging as NCDH, the reduced form of NCD, has to be efficiently regenerated. Here we demonstrate successful engineering of FDH for NCDH regeneration. Guided by the structural information of FDH from Pseudomonas sp. 101 (pseFDH) and the NAD–pseFDH complex, semi‐rational strategies were applied to design mutant libraries and screen for NCD‐linked activity. The most active mutant reached a cofactor preference switch from NAD to NCD by 3700‐fold. Homology modeling analysis showed that these mutants had reduced cofactor binding pockets and dedicated hydrophobic interactions for NCD. Efficient regeneration of NCDH was implemented by powering an NCD‐dependent D‐lactate dehydrogenase for stoichiometric and stereospecific reduction of pyruvate to D‐lactate at the expense of formate.
Metalloporphyrin‐Based Metal–Organic Frameworks on Flexible Carbon Paper for Electrocatalytic Nitrite Oxidation
Authors: Pila Taweesak , Chirawatkul Prae , Piyakeeratikul Panchanit , Somjit Vetiga , Sawangphruk Montree , Kongpatpanich Kanokwan 
Published: August 2020

AbstractDeposition of redox‐active metal–organic frameworks (MOFs) as thin films on conductive substrates is of great importance to improve their electrochemical performance and durability. In this work, a series of metalloporphyrinic MOF crystals was successfully deposited as thin films on carbon fiber paper (CFP) substrates, which is an alternative to rigid glass substrates. The specific dimensions of the obtained films could be adjusted easily by simple cutting. Metalloporphyrinic MOFs on CFP with different active metal species have been employed for electrochemical conversion of the carcinogenic nitrite into the less toxic nitrate. The MOFs on CFP exhibit remarkable improvement in terms of the electrocatalytic performance and reusability compared with the electrodes prepared from MOF powder. The contribution from metal species of the porphyrin units and reaction mechanisms was elucidated based on the findings from X‐ray photoelectron spectroscopy (XPS) and in situ X‐ray absorption near edge structure (XANES) measured during the electrochemical reaction. By integrating the redox‐active property of metalloporphyrinic MOFs and high conductivity of CFP, MOF thin films on CFP provided a significant improvement of electrocatalytic performance to detoxify the carcinogenic nitrite with good stability.
Acidic Monosaccharides become Incorporated into Calcite Single Crystals**
Authors: Lang Arad , Mijowska Sylwia , Polishchuk Iryna , Fermani Simona , Falini Giuseppe , Katsman Alexander , Marin Frédéric , Pokroy Boaz 
Published: August 2020

AbstractCarbohydrates, along with proteins and peptides, are known to represent a major class of biomacromolecules involved in calcium carbonate biomineralization. However, in spite of multiple physical and biochemical characterizations, the explicit role of saccharide macromolecules (long chains of carbohydrate molecules) in mineral deposition is not yet understood. In this study, we investigated the influence of two common acidic monosaccharides (MSs), the two simplest forms of acidic carbohydrates, namely glucuronic and galacturonic acids, on the formation of calcite crystals in vitro. We show here that the size, morphology, and microstructure of calcite crystals are altered when they are grown in the presence of these MSs. More importantly, these MSs were found to become incorporated into the calcite crystalline lattice and induce anisotropic lattice distortions, a phenomenon widely studied for other biomolecules related to CaCO3 biomineralization, but never before reported in the case of single MSs. Changes in the calcite lattice induced by MSs incorporation were precisely determined by high‐resolution synchrotron powder X‐ray diffraction. We believe that the results of this research may deepen our understanding of the interaction of saccharide polymers with an inorganic host and shed light on the implications of carbohydrates for biomineralization processes.
Solid‐State Isolation of Cyclic Alkyl(Amino) Carbene (cAAC)‐Supported Structurally Diverse Alkali Metal‐Phosphinidenides
Authors: Kulkarni Aditya , Arumugam Selvakumar , Francis Maria , Reddy Pulikanti Guruprasad , Nag Ekta , Gorantla Sai Manoj N. V. T. , Mondal Kartik Chandra , Roy Sudipta 
Published: August 2020

AbstractCyclic alkyl(amino) carbene (cAAC)‐supported, structurally diverse alkali metal‐phosphinidenides 2–5 of general formula ((cAAC)P‐M)n(THF)x [2: M=K, n=2, x=4; 3: M=K, n=6, x=2; 4: M=K, n=4, x=4; 5: M=Na, n=3, x=1] have been synthesized by the reduction of cAAC‐stabilized chloro‐phosphinidene cAAC=P‐Cl (1) utilizing metallic K or KC8 and Na‐naphthalenide as reducing agents. Complexes 2–5 have been structurally characterized in solid state by NMR studies and single crystal X‐ray diffraction. The proposed mechanism for the electron transfer process has been well‐supported by cyclic voltammetry (CV) studies and Density Functional Theory (DFT) calculations. The solid state oligomerization process has been observed to be largely dependent on the ionic radii of alkali metal ions, steric bulk of cAAC ligands and solvation/de‐solvation/recombination of the dimeric unit [(cAAC)P‐M(THF)x]2.
Enantioselective Synthesis of Tetrahydroquinolines viaOne‐Pot Cascade Biomimetic Reduction†
Authors: Zhao Zi‐Biao , Li Xiang , Chen Mu‐Wang , Wu Bo , Zhou Yong‐Gui 
Published: August 2020

Summary of main observation and conclusionA novel and efficient protocol for the synthesis of chiral tetrahydroquinoline derivatives with excellent enantioselectivities and high yields has been developed through one‐pot cascade biomimetic reduction. The detailed reaction pathway includes the acid‐catalyzed and ruthenium‐catalyzed formation of aromatic quinoline intermediates and biomimetic asymmetric reduction.
ReadySim: A computational framework for building explicit finite element musculoskeletal simulations directly from motion laboratory data
Authors: Hume Donald R. , Rullkoetter Paul J. , Shelburne Kevin B. 
Published: August 2020

AbstractMusculoskeletal modeling allows researchers insight into joint mechanics which might not otherwise be obtainable through in vivo or in vitro studies. Common musculoskeletal modeling techniques involve rigid body dynamics software which often employ simplified joint representations. These representations have proven useful but are limited in performing single‐framework deformable analyzes in structures of interest. Musculoskeletal finite element (MSFE) analysis allows for representation of structures in sufficient detail to obtain accurate solutions of the internal stresses and strains including complex contact conditions and material representations. Studies which performed muscle force optimization directly in a finite element framework were often limited in complexity to minimize computational time. Recent advances in computational efficiency and control schemes for muscle force prediction have made these solutions more practical. Yet, the formulation of subject‐specific simulations remains a challenging problem. The objectives of this work were to develop an open‐source computational framework to build and run simulations which (a) scale the size of MSFE models and efficiently estimate (b) joint kinematics and (c) muscle forces from human motion data collected in a typical gait laboratory. A computational framework was built using MATLAB and Python to interface with model input and output files. The software uses laboratory marker data to scale model segment lengths and estimate joint kinematics. Concurrent muscle force and tissue strain estimations are performed based on the estimated kinematics and ground reaction forces. This software will improve the usability and consistency of single‐framework MSFE simulations. Both software and template model are made freely available on SimTK.Novelty Statement
Single framework musculoskeletal modeling directly in a finite element environment for muscle force estimation and tissue strain analysis.
Open dissemination of unilateral musculoskeletal finite element model and software used in manuscript
Spectral radiance reconstruction from trichromatic camera responses based on orthogonal test and regularized algorithm
Authors: Xie Xufen , Shang Yingying , Zhu Jieyu , Liao Ningfang , Wu Wenmin , Liang Jing , Fu Chaoqun 
Published: August 2020

AbstractReconstruction of spectral information based on multi‐channel image system is a significant problem in color reproduction, detection, and recognition. A spectral radiance reconstruction from trichromatic digital camera responses is researched in this article. The mapping relationship between the trichromatic imaging system response and the incident spectral radiance is analyzed. Then, in order to remove the ill‐posedness of the problem, a regularized constraint solution model of spectral radiance reconstruction matrix is established. And the spectral radiance can be reconstructed by spectral radiance reconstruction matrices and trichromatic imaging system response. Finally, the spectral radiance reconstruction matrix is estimated by the system radiometric calibration experiment. The input radiance is offered by a LCD display. A 3‐factor and 9‐level orthogonal test is designed for the calibration experiment, and a test set of 24 colors is used for precision analysis. The results show that the average relative mean error of our method is 8.69%, it is lower than that of Wiener filtering method by 2.84%. The method can reconstruct spectral radiance information effectively.
Context‐aware routing framework for duty‐cycled wireless sensor networks
Authors: Ghrab Dhouha , Jemili Imen , Belghith Abdelfettah , Mosbah Mohamed 
Published: August 2020

SummaryAs sensor nodes are power constrained, saving energy and prolonging network lifetime have been given the greatest priority in the design of routing protocols in wireless sensor networks (WSNs). In this regard, duty‐cycling is broadly utilized as an underlying MAC (Medium Access Control)‐based protocol for routing solutions. In this regard, a cross‐layer approach, integrating MAC and routing protocols, is required to achieve a trade‐off between energy efficiency and communication reliability, through adapting nodes duty‐cycle to routing decisions. Besides, with the proliferation of WSNs applications in various domains, achieving energy efficiency should not be performed while ignoring the diverse quality of service (QoS) demands of the considered applications to ensure their well functioning. In this context, we propose a context‐aware routing framework under duty‐cycled networks, a generic framework that allows to support heterogeneous applications and traffic patterns. An evaluation of the framework is also proposed in this paper. Results prove the effectiveness of context‐awareness and the cross‐layer interaction between the different modules of the framework to guarantee desired QoS while reducing energy consumption.
Chemistry in Times of Artificial Intelligence
Authors: Gasteiger Johann 
Published: August 2020

AbstractChemists have to a large extent gained their knowledge by doing experiments and thus gather data. By putting various data together and then analyzing them, chemists have fostered their understanding of chemistry. Since the 1960s, computer methods have been developed to perform this process from data to information to knowledge. Simultaneously, methods were developed for assisting chemists in solving their fundamental questions such as the prediction of chemical, physical, or biological properties, the design of organic syntheses, and the elucidation of the structure of molecules. This eventually led to a discipline of its own: chemoinformatics. Chemoinformatics has found important applications in the fields of drug discovery, analytical chemistry, organic chemistry, agrichemical research, food science, regulatory science, material science, and process control. From its inception, chemoinformatics has utilized methods from artificial intelligence, an approach that has recently gained more momentum.
Isoprene Reactivity on Water Surfaces from ab initio QM/MM Molecular Dynamics Simulations
Authors: Martins‐Costa Marilia T. C. , Ruiz‐López Manuel F. 
Published: August 2020

AbstractIsoprene is the most abundant volatile organic compound in the atmosphere after methane. While gas‐phase processes have been widely studied, the chemistry of isoprene in aqueous environments is less well known. Nevertheless, some experiments have reported unexpected reactivity at the air‐water interface. In this work, we have carried out combined quantum‐classical molecular dynamics simulations of isoprene at the air‐water interface, as well as ab initio and density functional theory calculations on isoprene‐water complexes. We report the first calculation of the thermodynamics of adsorption of isoprene at the water surface, examine how hydration influences its electronic properties and reactivity indices, and estimate the OH‐initiated oxidation rate. Our study indicates that isoprene interacts with the water surface mainly through H−π bonding. This primary interaction mode produces strong fluctuations of the π and π* bond stabilities, and therefore of isoprene's chemical potential, nucleophilicity and ionization potential, anticipating significant dynamical effects on its reactivity at the air‐water interface. Using data from the literature and free energies reported in our work, we have estimated the rate of the OH‐initiated oxidation process at the air‐water interface (5.0×1012 molecule cm−3 s−1) to be about 7 orders of magnitude larger than the corresponding rate in the gas phase (8.2×105 molecule cm−3 s−1). Atmospheric implications of this result are discussed.