bluuebunny/crossref_metadata_2025_split huggingface dataset:
Phase II Dose Selection for Alpha Synuclein–Targeting Antibody Cinpanemab (BIIB054) Based on Target Protein Binding Levels in the Brain
Authors: Kuchimanchi Mita , Monine Michael , Kandadi Muralidharan Kumar , Woodward Caroline , Penner Natalia 
Published: July 2020

This modeling and simulation analysis was aimed at selecting doses of cinpanemab (BIIB054), a monoclonal antibody targeting aggregated α‐synuclein, for a phase II study in Parkinson’s disease (PD). Doses and regimens were proposed based on anticipated target concentration in brain interstitial fluid (ISF); in vitro/in vivo data on the affinity of monoclonal antibodies to the target protein; and safety, tolerability, and pharmacokinetic data (1–135 mg/kg intravenous administration) from a phase I single ascending dose (SAD) study. A population pharmacokinetic modeling approach was used to select intravenous doses of 250, 1,250, and 3,500 mg every 4 weeks, to maintain 50%, 90%, and > 90% of target binding in ISF of PD participants. A favorable safety profile from the SAD study—which showed that cinpanemab was generally well‐tolerated at doses up to 90 mg/kg, supported by modeling and simulations of the anticipated safety margins—allowed implementation of a fixed‐dose approach.
Effects of heterocyclic ring and amino‐ethyl‐amino group on the electronic and photophysical properties of a triphenylamine‐pyrimidine dye
Authors: Yang Jieqiong , Liu Dongzhi , Lu Ting , Sun Haiya , Li Wei , Testoff Thomas T. , Zhou Xueqin , Wang Lichang 
Published: July 2020

AbstractIntroduction of a heterocyclic ring and an amino‐ethyl‐amino group to donor‐acceptor (D‐A) type photosensitive dyes can modulate the lifetime of the charge separation generated in the D‐A dyes as well as their electronic and UV‐vis absorption properties. Here we perform density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) calculations to study 11 derivatives of a triphenylamine‐pyrimidine, namely MTPA‐Pyc, in order to improve the performance of MTPA‐Pyc as solar cell sensitizers. Five heterocyclic rings and an amino‐ethyl‐amino group were introduced on the styryl moiety of MTPA‐Pyc. The results show that the introduction of heterocyclic rings generally causes an absorption red shift, but the absorption intensity reduces as a result of the increase in the dihedral angle between the donor and acceptor. Further, introduction of an amino‐ethyl‐amino group to these dyes with a heterocyclic ring modification disrupts the conjugation between the donor and acceptor, which does not benefit the absorption but may have the potential to increase the lifetime of charge separation of the dyes. We identify 2 out of 11 dyes that have the best potential for solar cell applications.
Strain‐tunable electronic properties and optical properties of Hf2CO2 MXene
Authors: Li Shan‐Shan , Li Xiao‐Hong , Zhang Rui‐Zhou , Cui Hong‐Ling 
Published: July 2020

AbstractTwo‐dimensional materials have been extensively applied because of their unusual electronic, mechanical, and optical properties. In this paper, the electronic structure and optical properties of Hf2CO2 MXene under biaxial and uniaxial strains are investigated by the Heys‐Scuseria‐Ernzerhof (HSE06) method. Monolayer Hf2CO2 can sustain stress up to 6.453 N/M for biaxial strain and 3.072 N/M for uniaxial strain. Monolayer Hf2CO2 undergoes the transition from semiconductor to metal under −12% strain whether it is under biaxial or uniaxial strain. With the increasing biaxial compressive strain, the blue shift of Hf‐d, O‐p, and C‐p orbitals in valence band maximum results in the metallization of monolayer Hf2CO2, while the red shift of Hf‐d and O‐p orbitals in conduction band minimum results in the metallization of monolayer Hf2CO2 with increasing uniaxial compressive strain. The analysis of optical properties indicates that uniaxial strain weakens the reflectivity and refractive index of monolayer Hf2CO2 in the visible‐light range. In addition, the effective mass and the charge distribution under biaxial and uniaxial strains are also explored.
The effects of strain and charge doping on the electronic properties of graphitic C3N5
Authors: Yang Qiang , Cai Xing Hong , Pang Yong , Wang Min 
Published: July 2020

AbstractInspired by the successful synthesis of a new graphitic C3N5 (termed as g‐C3N5), we systematically investigate its geometry and electronic properties. The layered g‐C3N5 has a nanopore diameter of 13.8 Å. It is a direct semiconductor with a band gap of 0.53 eV. The influence of strains on the electronic properties is considered. When applying uniaxial or biaxial compressive strain, the band gap can decrease until zero, resulting in a semiconductor‐to‐metal transition. The effects of charge doping on the electronic properties are also studied. With the increase of negative charge doping, the band gap becomes narrow until zero, indicating that a semiconductor‐to‐metal transition occurs as well. In addition, the electronic properties of g‐C3N5 can be tuned by both strain and charge doping. Thus, we provide a fundamental understanding of g‐C3N5, and its semiconductor‐to‐metal transition could be possibly experimentally approached by strain and charge doping, extending the electronic usage of g‐C3N5.
Aggressive lung involvement in a patient with T‐acute lymphoblastic leukaemia/lymphoblastic lymphoma: a tricky and rare case report
Authors: Miyaoka Chika , Saraya Takeshi , Honda Kojiro , Fujiwara Masachika , Ishii Haruyuki , Takizawa Hajime 
Published: July 2020

AbstractA 39‐year‐old man was admitted to our university hospital because of diffuse pulmonary infiltrates on chest X‐ray. He had been diagnosed with T‐acute lymphoblastic leukaemia/lymphoblastic lymphoma three years before and had been treated with chemotherapy and cord blood stem cell transplantation twice. Although he had neither blast cells in the peripheral blood nor leucocytosis, urgent bronchoscopy findings demonstrated blast cells invading both the alveolar spaces/alveolar septa and the vein walls. These pathological findings corresponded to ground‐glass opacities and thickening of the interlobular septa on thoracic computed tomography (CT). In acute lymphoblastic leukaemia/lymphoblastic lymphoma patients presenting with infiltrates on thoracic CT, leukaemic pulmonary involvement should be considered in the differential diagnoses, even in the absence of hyperleucocytosis or blast cells in the blood, similar to pulmonary involvement in myeloid leukaemias.
An automatic parameter calibration method for the SWAT model in runoff simulation
Authors: Wang Yongzhi , Zhu Sijing , Yuan Liu , Deng Rui 
Published: July 2020

AbstractRunoff simulation is highly significant for hydrological monitoring, flood peak simulation, water resource management, and basin protection. Runoff simulation by distributed hydrological models, such as the soil and water assessment tool (SWAT) model which is the most widely used, is becoming a hotspot for hydrological forecasting research. However, parameter calibration is inefficient and inaccurate for the SWAT model. An automatic parameter calibration (APC) method of the SWAT model was developed by hybrid of the genetic algorithm (GA) and particle swarm optimization (PSO). Multi‐station and multi‐period runoff simulation and accuracy analysis were conducted in the basin of the Zhangjiang River on the basis of this hybrid algorithm. For example, in the Yaoxiaba Station, the calibration results produced an R2 of 0.87 and Nash Sutcliffe efficiency (NSE) index of 0.85, while verification results revealed an R2 of 0.83 and NSE of 0.83. Results of this study show that the proposed method can effectively improve the efficiency and simulation accuracy of the model parameters. It can be concluded that the feasibility and applicability of GA‐PSO as an APC method for the SWAT model were confirmed via case studies. The proposed method can provide theoretical guidance for many hydrological research fields, such as hydrological simulation, flood prevention, and forecasting.
Integrated Effect of Comonomer and Catalyst on Copolymerization of Ethylene with Allylcyclopentane or Allylcyclohexane by Using Metallocene Catalysts
Authors: Wang Wei , Hou Liping , Zhang Taoyi 
Published: July 2020

AbstractAn integrated effect of the catalysts and the comonomers has been observed when the copolymerizations of ethylene with allylcyclopentane or allylcyclohexane are conducted by using two metallocene catalysts. The effect results in the differences in the microstructure and macroscopic properties (e. g. the melting point and enthalpy) of the copolymers. Under the different combination of the catalysts and the comonomers, the microstructure of copolymer changes from ideal random to rich successive comonomer segment, although the two comonomers are very similar in the structure. Allylcyclohexane prefers to form the copolymer with the feature of rich successive comonomer segment, and the more random structure could be observed in the copolymer of allylcyclopentane. The catalyst used makes the difference even more pronounced.
Long‐Lasting Electrospun Co3O4 Nanofibers for Electrocatalytic Oxygen Evolution Reaction
Authors: Aljabour Abdalaziz 
Published: July 2020

AbstractElectrocatalytic water splitting is one of the key phenomena in establishing renewable and sustainable energy technologies. Despite advances in hydrogen evolving industrial science, the oxygen electrochemistry lags behind due to the complexity in seeking suitable and stable electrocatalysts, in unifying electrolytic conditions and hence sluggish reaction kinetics. Herein, we report on the electrocatalytic activity of the cobalt oxide nanofibers in alkaline oxygen evolution reaction with a substantial operation lifetime of 120 hours. The unique preparation of fibers by electrospinning enables increased electrode networking and nanofibrous interaction thus leading to extended catalytically active surface area, imperative for well‐performing electrolysis. Operating at low overpotential of 293 mV at a current density of 10 mA cm−2, as well as low Tafel slope of 60.5 mV dec−1 in 1 M KOH indicate the efficient utilization of nanofibrous Co3O4 electrocatalyst towards oxygen evolution with an excellent long‐term durability over 100 hours.
Ultrasound‐Assisted Synthesis of Nitrogen and Oxygen Containing Heterocycles Using Fluorinated Graphene Oxide as Catalyst: Evaluation of Their Anthelmintic Activities
Authors: Dutta Arup , Chhetri Bhusan , Nongrum Ridaphun , Kupar Kharmawlong George , Yadav Arun K. , Nongkhlaw Rishanlang 
Published: July 2020

AbstractSpirooxindole derivatives have been efficiently synthesized via a three‐component reaction consisting of isatin, malononitrile/ pyrazole and various 1,3‐diketones using Fluorinated Graphene Oxide (FGO) as a green and metal free carbocatalyst, under sonication. The main advantages of this synthetic approach lie in its operational simplicity, easy catalyst recovery and recyclability, high yields and short reaction times. The prepared catalyst was characterized by various analytical techniques viz., UV‐Vis, FT‐IR Spectroscopy, TGA, TEM, FE‐SEM and EDX. The in vitro anthelmintic screening of synthesized compounds against a cestode, Raillietina sp. and a nematode parasite, Syphacia obvelata at 200 μg/mL and 800 μg/mL were also carried out which revealed a profound activity, with much reduced morality time of parasite. The SEM study indicated structure alterations in treated parasite, further validating the in vitro anthelmintic property. In addition, molecular docking studies were carried out against β‐tubulin protein to determine binding affinity of the synthesized compounds. All test compound followed the “Lipinski Rule of Five” and in silico pharmacokinetic investigation showed inhibitory activity against CYP enzyme and P‐glycoprotein which may further improve the bio efficacy of compounds.
Fe(III)‐Functionalized Magnetic Covalent Organic Frameworks for Fast Adsorption and Removal of Phenylbutazone in Aqueous Solution
Authors: Zheng Ruijuan , Feng Dan , Xia Yan 
Published: July 2020

AbstractAn Fe(III) functionalized magnetic covalent organic framework, named MCOF(Fe), was fast synthesized at ambient temperature for the removal of phenylbutazone in aqueous solution. The adsorption kinetics, isotherms, and thermodynamics were investigated to describe the adsorption process. The effects of adsorption factors and regeneration were studied as well. The adsorption mechanism may be explained with electrostatic interaction, π‐π interaction, and hydrogen bonding between phenylbutazone and the adsorbent. A pseudo‐second‐order rate equation described the adsorption kinetics mechanisms was revealed effectively, and phenylbutazone was removed in 2 h. The multi‐site Langmuir‐Freundlich model fitted adsorption process well, and the maximum adsorption capacity for phenylbutazone was 60.04 mg g−1 at 25 °C. Recyclability experiments indicated that MCOF(Fe) could be regenerated at least 3 times without significant loss of adsorption capacity. Finally, it can be suggested that MCOF(Fe) having excellent performance can be attractive for removal phenylbutazone from aqueous solution.
Direct Synthesis of Phenols from Phenylboronic Acids in Aqueous Media Catalyzed by a Cu(0)‐Nanoparticles Biohybrid
Authors: McCarthy Caitlin , Losada‐Garcia Noelia , Palomo Jose M. 
Published: July 2020

AbstractSelective hydroxylation of different phenylboronic acids to phenols was successfully carried out by using Cu nanoparticles‐enzyme hybrid catalysts in water and room temperature. Different Cu‐enzyme hybrids containing Cu(II), Cu(I) and Cu(0) nanoparticles species respectively were tested on the monohydroxylation of phenylboronic acid under these mild conditions being hybrids containing Cu(0)NPs the best catalysts, with total selectivity and formation of phenol as unique product. Also, the addition of hydrogen peroxide or the increase of reaction temperature were tested but did not improved these results. The substrate scope was also demonstrated and the Cu(0)NPs hybrid showed excellent results in the monohydroxylation of different o‐, m‐, p‐substituted phenylboronic acid with final yields >95 %. This catalyst showed excellent recyclability after 5 cycles of use.
Graphitic Carbon Nitride Stabilizers Meet Microfluidics: From Stable Emulsions to Photoinduced Synthesis of Hollow Polymer Spheres
Authors: Yandrapalli Naresh , Robinson Tom , Antonietti Markus , Kumru Baris 
Published: July 2020

AbstractGraphitic carbon nitride (g‐CN) has been utilized as a heterogeneous catalyst, but is usually not very well dispersible. The amphiphilic character of g‐CN can be altered by surface modifications of g‐CN nanopowders. Introducing hydrophilicity or hydrophobicity is a promising avenue for producing advanced emulsion systems. In this study, a special surface‐modified g‐CN is used to form stable Pickering emulsions. Using a PDMS‐based microfluidic device designed for stable production of both single and double emulsions, it is shown that surface‐modified g‐CNs allow the manufacture of unconventionally stable and precise Pickering emulsions. Shell thickness of the double emulsions is varied to emphasize the robustness of the device and also to demonstrate the extraordinary stabilization brought by the surface‐modified carbon nitride used in this study. Due to the electrostatic stabilization also in the oil phase, double emulsions are centered. Finally, when produced from polymerizable styrene, hollow polymer microparticles are formed with precise and tunable sizes, where g‐CN is utilized as the only stabilizer and photoinitiator.
A Unique Double‐Layered Carbon Nanobowl‐Confined Lithium Borohydride for Highly Reversible Hydrogen Storage
Authors: Wu Ruyan , Zhang Xin , Liu Yongfeng , Zhang Lingchao , Hu Jianjiang , Gao Mingxia , Pan Hongge 
Published: July 2020

AbstractPoor reversibility and high desorption temperature restricts the practical use of lithium borohydride (LiBH4) as an advanced hydrogen store. Herein, a LiBH4 composite confined in unique double‐layered carbon nanobowls prepared by a facile melt infiltration process is demonstrated, thanks to powerful capillary effect under 100 bar of H2 pressure. The gradual formation of double‐layered carbon nanobowls is witnessed by transmission electron microscopy (TEM) observation. Benefiting from the nanoconfinement effect and catalytic function of carbon, this composite releases hydrogen from 225 °C and peaks at 353 °C, with a hydrogen release amount up to 10.9 wt%. The peak temperature of dehydriding is lowered by 112 °C compared with bulk LiBH4. More importantly, the composite readily desorbs and absorbs ≈8.5 wt% of H2 at 300 °C and 100 bar H2, showing a significant reversibility of hydrogen storage. Such a high reversible capacity has not ever been observed under the identical conditions. The usable volumetric energy density reaches as high as 82.4 g L−1 with considerable dehydriding kinetics. The findings provide insights in the design and development of nanosized complex hydrides for on‐board applications.
Phosphorus‐Doped Iron Nitride Nanoparticles Encapsulated by Nitrogen‐Doped Carbon Nanosheets on Iron Foam In Situ Derived from Saccharomycetes Cerevisiae for Electrocatalytic Overall Water Splitting
Authors: Li Guixiang , Yu Jiayuan , Yu Wanqiang , Yang Linjing , Zhang Xiaoli , Liu Xiaoyan , Liu Hong , Zhou Weijia 
Published: July 2020

AbstractIt is vitally essential to propose a novel, economical, and safe preparation method to design highly efficient electrocatalysts. Herein, phosphorus‐doped iron nitride nanoparticles encapsulated by nitrogen‐doped carbon nanosheets are grown directly on the iron foam substrate (P‐Fe3N@NC NSs/IF) by in situ deriving from Saccharomycetes cerevisiae (S. cerevisiae), where anion elements of C, N, and P all from S. cerevisiae replace the hazardous CH4, NH3, and H3P. The diffusion pattern of N, P in S. cerevisiae and contact form between metal and S. cerevisiae observably affect the composition and phase of the product during high‐temperature calcination. The obtained P‐Fe3N@NC NSs/IF demonstrates superior electrocatalytic performance for the hydrogen evolution reaction and oxygen evolution reaction, also satisfying durability. Theoretical calculation confirms that Fe sites of P‐Fe3N serve as the active center, and N sites and P doping regulate the hydrogen binding strength to enhance catalytic ability. Additionally, the two‐electrode electrolyzer assembled by P‐Fe3N@NC NSs/IF as both anode and cathode electrodes needs only 1.61 V to reach 10 mA cm−2 for overall water splitting with a superb stability. The S. cerevisiae‐based process presents a feasible approach for synthesis of nitrides, carbides, phosphides, and electrocatalytic applications.
Hierarchically Well‐Developed Porous Graphene Nanofibers Comprising N‐Doped Graphitic C‐Coated Cobalt Oxide Hollow Nanospheres As Anodes for High‐Rate Li‐Ion Batteries
Authors: Lee Jae Seob , Jo Min Su , Saroha Rakesh , Jung Dae Soo , Seon Young Hoe , Lee Jun Su , Kang Yun Chan , Kang Dong‐Won , Cho Jung Sang 
Published: July 2020

AbstractHierarchically well‐developed porous graphene nanofibers comprising N‐doped graphitic C (NGC)‐coated cobalt oxide hollow nanospheres are introduced as anodes for high‐rate Li‐ion batteries. For this, three strategies, comprising the Kirkendall effect, metal–organic frameworks, and compositing with highly conductive C, are applied to the 1D architecture. In particular, NGC layers are coated on cobalt oxide hollow nanospheres as a primary transport path of electrons followed by graphene‐nanonetwork‐constituting nanofibers as a continuous and secondary electron transport path. Superior cycling performance is achieved, as the unique nanostructure delivers a discharge capacity of 823 mAh g−1 after 500 cycles at 3.0 A g−1 with a low decay rate of 0.092% per cycle. The rate capability is also noteworthy as the structure exhibits high discharge capacities of 1035, 929, 847, 787, 747, 703, 672, 650, 625, 610, 570, 537, 475, 422, 294, and 222 mAh g−1 at current densities of 0.5, 1.5, 3, 5, 7, 10, 12, 15, 18, 20, 25, 30, 40, 50, 80, and 100 A g−1, respectively. In view of the highly efficient Li+ ion/electron diffusion and high structural stability, the present nanostructuring strategy has a huge potential in opening new frontiers for high‐rate and long‐lived stable energy storage systems.
Temperature‐Dependent Tip‐Induced Motion of Ga Adatom on GaAs (110) Surface
Authors: Kaku Shigeru , Yoshino Junji 
Published: July 2020

AbstractThe temperature‐dependent tip‐induced‐motion of a Ga adatom on a GaAs (110) surface is experimentally demonstrated using scanning tunneling microscopy (STM). The surface adsorption energy profile obtained by first‐principle electronic structure calculations reveals that the origin of the Ga motion observed at 78 K is attributable to the tip‐induced Ga adatom hopping between the most stable potential minima among the three local minima, whereas that observed at 4.2 K is attributable to the tip‐induced hopping and sliding motions through the next stable minima as well as the most stable minima. Furthermore, it is shown that a slight progressive modification of the adatom motion observed only at 4.2 K resulting from repeated STM line scans is consistent with the overall picture taking account of the heating of the adatom owing to the tip current.
Critical considerations for trimethylsilyl derivatives of 24 primary metabolites measured by gas chromatography–tandem mass spectrometry
Authors: Engel Benedikt , Suralik Peter , Marchetti‐Deschmann Martina 
Published: July 2020

AbstractCellular reactions are very important for biological systems and understanding metabolic changes is therefore crucial. Here, a gas chromatography–tandem mass spectrometry method based on multiple reaction monitoring is presented, increasing specificity and sensitivity of the method. Twenty‐four metabolites of the primary carbon metabolism were selected for method development as representatives of different analyte classes (carbohydrates and their phosphates, amino acids, organic acids). The derivatization strategy necessary for analysis includes trimethylsilyl derivatization or its combination with methoximation. Derivatization products and reaction kinetics were carefully studied and compared. It is shown in detail that mere silylation results in up to seven monosaccharide derivatives and that irregular derivatization products were observed for particular amino acids showing either one or two silylation products for the ε‐amino groups. Additionally, it was found that there is not a defined endpoint for this reaction. Methoximation/silylation was also optimized and studied in detail (time, temperature, kinetics) and showed reduced complexity for the derivatization products. However, some metabolites exhibited significantly lower signal responses. Most interestingly, it was observed that in the presence of amino acids the derivatization products for monosaccharides are altered when compared to monosaccharide standards, as demonstrated by the detailed discussion of glucose derivatization in the presence of lysine.