bluuebunny/crossref_metadata_2025 huggingface dataset:
Extremely high upper critical field in BiCh2-based (Ch: S and Se) layered superconductor LaO0.5F0.5BiS2−xSex (x = 0.22 and 0.69)
Authors: Hoshi Kazuhisa , Kurihara Ryosuke , Goto Yosuke , Tokunaga Masashi , Mizuguchi Yoshikazu
Published: January 2022

Centrosymmetric compounds with local inversion symmetry breaking have tremendously interesting and intriguing physical properties. In this study, we focus on a BiCh2-based (Ch: S, Se) layered superconductor, as a system with local inversion asymmetry, because spin polarisation based on the Rashba–Dresselhaus-type spin–orbit coupling has been observed in centrosymmetric BiCh2-based LaOBiS2 systems, while the BiCh2 layer lacks local inversion symmetry. Herein, we report the existence of extremely high in-plane upper critical fields in the BiCh2-based system LaO0.5F0.5BiS2−xSex (x = 0.22 and 0.69). The superconducting states are not completely suppressed by the applied magnetic fields with strengths up to 55 T. Thus, we consider that the in-plane upper critical field is enhanced by the local inversion symmetry breaking and its layered structure. Our study will open a new pathway for the discovery of superconductors that exhibit a high upper critical field by focusing on the local inversion symmetry breaking.
Evaluation of reference genes and characterization of the MYBs in xylem radial change of Chinese fir stem
Authors: Li Kui-Peng , Li Wei , Tao Gui-Yun , Huang Kai-Yong
Published: January 2022

The radial change (RC) of tree stem is the process of heartwood formation involved in complex molecular mechanism. Chinese fir (Cunninghamia lanceolata (Lamb.) Hook.), an evergreen species, is an important fast-growing timber tree in southern China. In this study, the top four stable genes (IDH, UBC2, RCA and H2B) were selected in RC tissues of 15 years old Chinese fir stem (RC15) and the genes (H2B, 18S, TIP41 and GAPDH) were selected in RC tissues of 30 years old Chinese fir stem (RC30). The stability of the reference genes is higher in RC30 than in RC15. Sixty-one MYB transcripts were obtained on the PacBio Sequel platform from woody tissues of one 30 years old Chinese fir stem. Based on the number of MYB DNA-binding domain and phylogenetic relationships, the ClMYB transcripts contained 21 transcripts of MYB-related proteins (1R-MYB), 39 transcripts of R2R3-MYB proteins (2R-MYB), one transcript of R1R2R3-MYB protein (3R-MYB) belonged to 18 function-annotated clades and two function-unknown clades. In RC woody tissues of 30 years old Chinese fir stem, ClMYB22 was the transcript with the greatest fold change detected by both RNA-seq and qRT-PCR. Reference genes selected in this study will be helpful for further verification of transcript abundance patterns during the heartwood formation of Chinese fir.
Discovery of solabiose phosphorylase and its application for enzymatic synthesis of solabiose from sucrose and lactose
Authors: Saburi Wataru , Nihira Takanori , Nakai Hiroyuki , Kitaoka Motomitsu , Mori Haruhide
Published: January 2022

Glycoside phosphorylases (GPs), which catalyze the reversible phosphorolysis of glycosides, are promising enzymes for the efficient production of glycosides. Various GPs with new catalytic activities are discovered from uncharacterized proteins phylogenetically distant from known enzymes in the past decade. In this study, we characterized Paenibacillus borealis PBOR_28850 protein, belonging to glycoside hydrolase family 94. Screening of acceptor substrates for reverse phosphorolysis, in which α-d-glucose 1-phosphate was used as the donor substrate, revealed that the recombinant PBOR_28850 produced in Escherichia coli specifically utilized d-galactose as an acceptor and produced solabiose (β-d-Glcp-(1 → 3)-d-Gal). This indicates that PBOR_28850 is a new GP, solabiose phosphorylase. PBOR_28850 catalyzed the phosphorolysis and synthesis of solabiose through a sequential bi-bi mechanism involving the formation of a ternary complex. The production of solabiose from lactose and sucrose has been established. Lactose was hydrolyzed to d-galactose and d-glucose by β-galactosidase. Phosphorolysis of sucrose and synthesis of solabiose were then coupled by adding sucrose, sucrose phosphorylase, and PBOR_28850 to the reaction mixture. Using 210 mmol lactose and 280 mmol sucrose, 207 mmol of solabiose was produced. Yeast treatment degraded the remaining monosaccharides and sucrose without reducing solabiose. Solabiose with a purity of 93.7% was obtained without any chromatographic procedures.
Amikacin potentiator activity of zinc complexed to a pyrithione derivative with enhanced solubility
Authors: Magallon Jesus , Vu Peter , Reeves Craig , Kwan Stella , Phan Kimberly , Oakley-Havens Crista L. , Rocha Kenneth , Jimenez Veronica , Ramirez María Soledad , Tolmasky Marcelo E.
Published: January 2022

Resistance to amikacin in Gram-negatives is usually mediated by the 6'-N-acetyltransferase type Ib [AAC(6')-Ib], which catalyzes the transfer of an acetyl group from acetyl CoA to the 6' position of the antibiotic molecule. A path to continue the effective use of amikacin against resistant infections is to combine it with inhibitors of the inactivating reaction. We have recently observed that addition of Zn2+ to in-vitro enzymatic reactions, obliterates acetylation of the acceptor antibiotic. Furthermore, when added to amikacin-containing culture medium in complex to ionophores such as pyrithione (ZnPT), it prevents the growth of resistant strains. An undesired property of ZnPT is its poor water-solubility, a problem that currently affects a large percentage of newly designed drugs. Water-solubility helps drugs to dissolve in body fluids and be transported to the target location. We tested a pyrithione derivative described previously (Magda et al. Cancer Res 68:5318–5325, 2008) that contains the amphoteric group di(ethyleneglycol)-methyl ether at position 5 (compound 5002), a modification that enhances the solubility. Compound 5002 in complex with zinc (Zn5002) was tested to assess growth inhibition of amikacin-resistant Acinetobacter baumannii and Klebsiella pneumoniae strains in the presence of the antibiotic. Zn5002 complexes in combination with amikacin at different concentrations completely inhibited growth of the tested strains. However, the concentrations needed to achieve growth inhibition were higher than those required to achieve the same results using ZnPT. Time-kill assays showed that the effect of the combination amikacin/Zn5002 was bactericidal. These results indicate that derivatives of pyrithione with enhanced water-solubility, a property that would make them drugs with better bioavailability and absorption, are a viable option for designing inhibitors of the resistance to amikacin mediated by AAC(6')-Ib, an enzyme commonly found in the clinics.
Detection of multiply charged protein ions using matrix-assisted laser desorption/ionization mass spectrometry and a force-dried droplet method with a 2-nitrophloroglucinol matrix
Authors: Yun Kangseok , Jalaludin Iqbal , Jung Shinhee , Jang Kyoung-Soon , Kim Jeongkwon
Published: January 2022

MALDI-MS of myoglobin using 2-NPG with HCl additive.
MIL-101(Fe)@TiO2 nanotube composite material is used for the solid phase extraction of non-steroidal anti-inflammatory drugs under the synergy of multiple interactions
Authors: Liu Hongmei , Dang Shihao , Li Mingdeng , Ye Baogui
Published: January 2022

Increasing the adsorption sites and effective interactions between sorbents and the targets can improve the solid-phase extraction (SPE) efficiency.
Green synthesis, characterization of Radix Hedysari-mediated silver nanoparticles and their use for sensitive colorimetric detection of Pb2+ in the Yellow River medium
Authors: Ji Jiahui , Wu Huifang , Wang Donghan , Liu Dan , Chen Xinyue , Feng Shilan
Published: January 2022

Schematic diagram of the synthesis and application of RH–AgNPs.
A luminescent Zn-MOF for the detection of explosives and development of fingerprints
Authors: Kumar Ajay , Sahoo Subash Chandra , Mehta Surinder Kumar , Soni Parmod , Sharma Vishal , Kataria Ramesh
Published: January 2022

A luminescent MOF (PUC1) was synthesized and applied as chemical sensor for explosives such as PETN and Tetryl with 0.315 and 0.404 μm detection limit.
Synergetic copper/zinc catalysis: synthesis of aryl/heteroaryl-fused 1H-pyrrolo[3,2-c]pyridines
Authors: Gayyur  , Choudhary Shivani , Kant Ruchir , Ghosh Nayan
Published: January 2022

The present protocol highlights a novel and single-step synthesis of aryl/heteroaryl-fused 1H-pyrrolo[3,2-c]pyridines under a catalytic amount of Cu(ii) and Zn(ii) salts.
Molecular recognition of enzymes and modulation of enzymatic activity by nanoparticle conformational sensors
Authors: Chen Kaiqian , Zhao Yan
Published: January 2022

Molecularly imprinted nanoparticles can up- or down-regulate lysozyme activity through selective binding of its C- or N-terminal peptide. The binding is sensitive to the peptide conformation in the natural protein.
Chemoproteomic profiling reveals celastrol as a potential modulator of cholesterol signaling
Authors: Geng Yiyun , Xu Jingyuan , Li Weichao , Li Qing , Shen Chenjinxin , Deng Zhangshuang , Zhou Yiqing
Published: January 2022

Quantitative profiling of celastrol targets with a photoaffinity probe.
C–H⋯NC hydrogen bonding in cyanobenzene-ethylenedithio-tetrathiafulvalene compounds
Authors: Rabaça Sandra , Santos Isabel C. , Lopes Gonçalo , da Gama Vasco , Veiros Luís F. , Almeida Manuel
Published: January 2022

The importance of C–H⋯NC interactions, which although generally considered weak, are effective in the self-assembly of crystal structures.
Computer-aided solid form design
Authors: M. Reutzel-Edens Susan
Published: January 2022

Susan M. Reutzel-Edens introduces the CrystEngComm themed collection on computer-aided solid form design.
DFTB investigations of the electronic and magnetic properties of fluorographene with vacancies and with adsorbed chemical groups
Authors: Sakhraoui Taoufik , Karlický František
Published: January 2022

Stable ferrimagnetic zigzag chains consisting of non-fluorinated carbon atoms are basic magnetic features in fluorinated graphene, whose interesting properties and interactions with additional –OH, –CN, or –NH2 groups are studied in the presented work.
Modelling the adsorption of phospholipid vesicles to a silicon dioxide surface using Langmuir kinetics
Authors: Alhallak Iad , Kett Peter J. N.
Published: January 2022

The rate constants and equilibrium constant for the adsorption and desorption of lipid vesicles from a SiO2 surface have been determined.
The molecular structure and curious motions in 1,1-difluorosilacyclopent-3-ene and silacyclopent-3-ene as determined by microwave spectroscopy and quantum chemical calculations
Authors: McFadden Thomas M. C. , Moon Nicole , Marshall Frank E. , Duerden Amanda J. , Ocola Esther J. , Laane Jaan , Guirgis Gamil A. , Grubbs G. S.
Published: January 2022

The molecules 1,1-difluorosilacyclopent-3-ene (3SiCPF2) and silacyclopent-3-ene (3SiCP) have been synthesized and studied using chirped pulse, Fourier transform microwave (CP-FTMW) spectroscopy.
Magnetism and perfect spin filtering in pristine MgCl2 nanoribbons modulated by edge modification
Authors: Vasconcelos Railson , Paura Edson N. C. , Machado de Macedo Luiz Guilherme , Gargano Ricardo
Published: January 2022

Depending on the atoms at the edges, zigzag MgCl2 (ZMgCl2) nanoribbons behave as a metallic, a ferromagnetic, or a half-metallic material.
Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions
Authors: Dasgupta Nabankur , Chen Chen , van Duin Adri C. T.
Published: January 2022

A ReaxFF force field has been developed for metal carbonates (CaCO3, MgCO3 and Na2CO3) and is used for molecular dynamics simulations to study their behavior in aqueous solution at ambient and supercritical conditions.
Unexpected discovery of estrone in the rotational spectrum of estradiol: a systematic investigation of a CP-FTMW spectrum
Authors: Pinacho Pablo , Caliebe Swantje V. M. , Quesada-Moreno María Mar , Zinn Sabrina , Schnell Melanie
Published: January 2022

New unassigned spectral lines were found in a reinvestigation of the rotational spectrum of estradiol-17β. Several possibilities were considered leading to the assignment of the transitions to the steroid molecule estrone, a precursor of estradiol.
Atmospheric chemistry of CF3CN: kinetics and products of reaction with OH radicals, Cl atoms and O3
Authors: Sulbaek Andersen Mads Peter , Ohide Joanna , Sølling Theis I. , Nielsen Ole John
Published: January 2022

The atmospheric lifetime of CF3CN is determined by the reaction with OH (6.9 years) which leads to the formation of COF2in a yield of (96 ± 8)%. The global warming potential of 1030 for CF3CN is estimated for the 100 year time horizon.
Peroxide activation by selenium-doped graphite
Authors: Maity Sayantan , Dhar Basab Bijayi
Published: January 2022

Selenium-doped graphitic material has shown GPx-like activity and carried out epoxidation of various aromatic and aliphatic alkenes using H2O2, a green oxidant.
Titanate-derived Nb-doped TiO2 nanoparticles displaying improved lithium storage performance
Authors: Liu Yubin , Pan Xiaoyang , Chen Wenjie , Zhao Xiaojing
Published: January 2022

Nb-Doped TiO2 nanoparticles derived from titanate were used as the anode material for lithium-ion batteries and exhibited improved reversible capacity and rate capability.
Hydrogen-atom and oxygen-atom transfer reactivities of iron(iv)-oxo complexes of quinoline-substituted pentadentate ligands
Authors: Munshi Sandip , Sinha Arup , Yiga Solomon , Banerjee Sridhar , Singh Reena , Hossain Md. Kamal , Haukka Matti , Valiati Andrei Felipe , Huelsmann Ricardo Dagnoni , Martendal Edmar , Peralta Rosely , Xavier Fernando , Wendt Ola F. , Paine Tapan K. , Nordlander Ebbe
Published: January 2022

The reactivities of Fe(iv) oxido complexes of two pentadentate ligands are related to steric and electronic properties of the ligands.
Surface plasmon resonance allied applications of silver nanoflowers synthesized from Breynia vitis-idaea leaf extract
Authors: Ruby  , Aryan  , Mehata Mohan Singh
Published: January 2022

An environmentally friendly, green synthesis process has been adopted to synthesize silver nanoparticles (AgNPs) in an aqueous solution from a new remedial plant.
The controlled synthesis of nitrogen and iron co-doped Ni3S2@NiP2 heterostructures for the oxygen evolution reaction and urea oxidation reaction
Authors: Li Jiaxin , Cui Hongyi , Du Xiaoqiang , Zhang Xiaoshuang
Published: January 2022

The as-obtained N-Fe-Ni3S2@NiP2/NF shows excellent oxygen evolution reaction performance and urea oxidation reaction performance.
Norbornene based-sulfide-stabilized silylium ions: synthesis, structure and application in catalysis
Authors: Dajnak Aymeric , Özpınar Gül Altınbaş , Lenk Romaric , Saffon-Merceron Nathalie , Baceiredo Antoine , Kato Tsuyoshi , Müller Thomas , Maerten Eddy
Published: January 2022

A sulfide-stabilized silylium ion has emerged as an easy-to-handle Lewis acid catalyst for Diels–Alder cycloadditions and hydrodefluorination reactions.
Observationally constrained representation of brown carbon emissions from wildfires in a chemical transport model
Authors: Neyestani Soroush E. , Saleh Rawad
Published: January 2022

Representing brown carbon absorption, photobleaching, and secondary organic aerosol formation in wildfire emissions results in improved agreement between WRF-Chem simulations and AERONET observations.
Air-processable high-efficiency CISSe solar cells from DMF molecular solution and their application to perovskite/CISSe tandems
Authors: Siddique Yasir , Son Kyungnan , Rana Tanka Raj , Naqvi Syed Dildar Haider , Hoang Pham Minh , Ullah Asmat , Tran Huyen , Lee Sang Min , Hong Sungjun , Ahn Seung Kyu , Jeong Inyoung , Ahn SeJin
Published: January 2022

A simple, air processable, DMF molecular ink-based process is presented through which it was able to achieve a new certified record efficiency of 14.4% for the low-gap CuIn(S,Se)2device.
The bioaccumulation testing strategy for nanomaterials: correlations with particle properties and a meta-analysis ofin vitrofish alternatives toin vivofish tests
Authors: Handy R. D. , Clark N. J. , Boyle D. , Vassallo J. , Green C. , Nasser F. , Botha T. L. , Wepener V. , van den Brink N. W. , Svendsen C.
Published: January 2022

This meta-analysis identifies linkages between the tiers in the bioaccumulation testing strategy.
Ginger: a systematic review of clinical trials and recent advances in encapsulation of its bioactive compounds
Authors: Tavares Loleny , Smaoui Slim , Pinilla Cristian Mauricio Barreto , Ben Hlima Hajer , Lopes Barros Hélio
Published: January 2022

Recently, the numbers of studies on natural products have considerably increased owing to their exceptional biological activities and health benefits.
Supported Pd–Au bimetallic nanoparticles as an efficient catalyst for the hydrodeoxygenation of vanillin with formic acid at room temperature
Authors: Wu Pengyu , Zhao Danxia , Lu Guoping , Cai Chun
Published: January 2022

Utilizing an efficient PdAu/g-C3N4 catalyst, the hydrodeoxygenation of vanillin occurred at room temperature with formic acid as the hydrogen donor.
Sustainability in peptide chemistry: current synthesis and purification technologies and future challenges
Authors: Ferrazzano Lucia , Catani Martina , Cavazzini Alberto , Martelli Giulia , Corbisiero Dario , Cantelmi Paolo , Fantoni Tommaso , Mattellone Alexia , De Luca Chiara , Felletti Simona , Cabri Walter , Tolomelli Alessandra
Published: January 2022

Developing greener synthesis processes is an inescapable necessity to transform the industrial landscape, mainly in the pharmaceutical sector, into a long-term, sustainable reality.
Influence of pH-neutral lithium polystyrenesulfonate polyelectrolyte on the energy band structure and performance of organic solar cells
Authors: Ekmekci Merve Nur , Kang Ju Hwan , Khan Yeasin , Seo Jung Hwa , Walker Bright
Published: January 2022

We investigate the effect of the polyelectrolyte lithium poly(styrene sulfonate) (Li:PSS) on the electronic band structure of organic solar cells and find that it functions as a hole transport layer, allowing improved efficiency and device stability.
Enhancing the mechanical strength and toughness of epoxy resins with linear POSS nano-modifiers
Authors: Chi Hong , Zhang Guocheng , Wang Ning , Wang Yaoguang , Li Tianduo , Wang FuKe , Ye Chen
Published: January 2022

Reactive linear POSS hybrid modifiers with excellent toughness effect towards epoxy resins.
The direct growth of Mn0.6Ni0.4CO3 nanosheet assemblies on Ni foam for high-performance supercapacitor electrodes
Authors: Cheng Rongmin , Zhan Conghong , Gao Juanjuan
Published: January 2022

Mn0.6Ni0.4CO3 nanosheet assemblies have better electrochemical properties than previously reported MnCO3, mainly because of the doping and foamed nickel substrate.
Development of novel antipsychotic agents by inhibiting dopamine transporter –in silicoapproach
Authors: Đorđević Vladimir , Pešić Srđan , Živković Jelena , Nikolić Goran M. , Veselinović Aleksandar M.
Published: January 2022

Variousin silicomethods were employed for the development of antipsychotic agents by dopamine transporter inhibition.
Ionic liquid-functionalized poly-N-phenylpyrrole coated on a NiTi alloy substrate for highly efficient solid-phase microextraction
Authors: Wang Huiju , Yang Minghong , Wang Dongdong , Li Kang , Wang Shoujia , Liu Hailan
Published: January 2022

TiO2–NiO composite nanoflakes were in situ grown, followed by electrochemical polymerization of [C4MIM]PF6@PPPy as a fiber coating for solid phase microextraction.
[1]Rotaxanes based on phosphorylated pillar[5]arenes
Authors: Nazarova Anastasia , Padnya Pavel , Cragg Peter J. , Stoikov Ivan
Published: January 2022

[1]Rotaxanes based on monosubstituted phosphorus-containing pillar[5]arenes have been synthesized by the Kabachnik–Fields reaction for the first time in good yields.
Cerium oxide nanozyme attenuates periodontal bone destruction by inhibiting the ROS–NFκB pathway
Authors: Yu Yijun , Zhao Sheng , Gu Deao , Zhu Bijun , Liu Hanxiao , Wu Wenlei , Wu Jiangjiexing , Wei Hui , Miao Leiying
Published: January 2022

A detailed anti-inflammatory mechanism study of CeO2nanozymes with reactive oxygen species scavenging abilities toward periodontitis treatment advances future nanozyme-based clinical applications.
Widefield phototransient imaging for visualizing 3D motion of resonant particles in scattering environments
Authors: Liebel Matz , Camargo Franco V. A. , Cerullo Giulio , van Hulst Niek F.
Published: January 2022

We show how ultrafast holographic transient microscopy can be used to identify, visualise and 3D track dynamically moving non-fluorescent nanoparticles in large volumes-of-view and in the presence of non-specific scattering background.
Constructing firefly luciferin bioluminescence probes for in vivo imaging
Authors: Yang Xingye , Qin Xiaojun , Ji Huimin , Du Lupei , Li Minyong
Published: January 2022

The firefly luciferase–luciferin pair is a bright star used for probing in a diverse range of fields.
Robust charge carrier engineering via plasmonic effect and conjugated Π-framework on Au loaded ZnCr-LDH/RGO photocatalyst towards H2 and H2O2 production
Authors: Mansingh Sriram , Sahoo Dipti Prava , Paramanik Lekha , Sahoo Mitarani , Parida Kulamani
Published: January 2022

Au loaded ZnCr-LDH/RGO ternary photocatalyst for H2 and H2O2 production under visible light illumination.
Binder-free three-dimensional interconnected CuV2O5·nH2O nests as cathodes for high-loading aqueous zinc-ion batteries
Authors: Ren Jie , Hong Ping , Ran Yan , Chen Yunhua , Xiao Xuechun , Wang Yude
Published: January 2022

Binder-free three-dimensional interconnected CuV2O5·nH2O nests as cathodes for high-loading aqueous zinc-ion batteries show an impressive enhancement of the performance including the rate performance and cycling stability.
Tricolor fluorescence switching in the three crystal polymorphs of tetraphenylethylene modified fluorenone AIEgen
Authors: Zhang Bingwen , Jiang Jingjing , Wang Wenji , Tu Qin , Yu Ruijin , Wang Jinyi , Yuan Mao-Sen
Published: January 2022

We employ the molecular design strategy of introducing multiple weak interactions and twisted molecular structure into the same molecular system to synthesize a new AIEgen, which exhibited stimuli-responsive crystalline tricolor fluorescent switching.
Palladium-catalyzed decarbonylative methylation of aryl carboxylic acids
Authors: Feng Boya , Zhang Guodong , Feng Xu , Chen Yu
Published: January 2022

Described herein is a palladium-catalyzed decarbonylative methylation of general carboxylic acids, providing an efficient method for Ar–Me bond formation.
Demystifying constructive strategies on designing functionalized lamellar Nb2CTx nanosheet membrane architectures under confined space
Authors: Hu Wenjihao , Xie Lei , Zhang Chenyang , Wang Jingyi , Qiao Chenyu , Li Sijia , Chen Jingsi , Zhao Ziqian , Zeng Hongbo
Published: January 2022

Functionalized lamellar Nb2CTx nanosheet membranes for enhanced water permeation and ion rejection as well as selective separation of Li+/Mg2+ ions are achieved via tuning the interactions of ions and water within a confined space.
Following the light: 3D-printed COF@poly(2-hydroxyethyl methacrylate) dual emissive composite with response to polarity and acidity
Authors: Martínez-Fernández Marcos , Gavara Raquel , Royuela Sergio , Fernández-Ecija Laura , Martínez José Ignacio , Zamora Félix , Segura José L.
Published: January 2022

3D liquid crystal display additive manufacturing was used to prepare covalent organic framework-based dual emissive composites as tailored 3D-printed objects.
Chemically engineered alloy anode enabling fully reversible conversion reaction: design of a C–Sn-bonded aerofilm anode
Authors: Kim Sun-Sik , Senthil Chenrayan , Jung Sung Mi , Jung Hyun Young
Published: January 2022

A freestanding 2 nm SnO2aerofilm anode possessing a C–Sn bond enhanced the overall reversibility of the practical conversion-type electrodes and delivered a high reversible capacity of 1300 mA h g−1within 3% reduction.
Structural dynamics of Schottky and Frenkel defects in ThO2: a density-functional theory study
Authors: Moxon Samuel , Skelton Jonathan , Tse Joshua S. , Flitcroft Joseph , Togo A. , Cooke David J. , Lora da Silva E. , Harker Robert M. , Storr Mark T. , Parker Stephen C. , Molinari Marco
Published: January 2022

First-principles modelling is used to study the intrinsic Schottky and Frenkel defects in ThO2 and their impact on the structural dynamics and thermal transport.
Zn–O–C bonds for efficient electron/ion bridging in ZnSe/C composites boosting the sodium-ion storage
Authors: Xie Xu , Yin Zhoulan , Li You , Tu Ruixuan , Liu Yang , Tong Hui , Ma Xingyue , Ding Zhiying , Zhou Lijiao
Published: January 2022

3D hierarchical structure ZnSe/C improves cycle life of sodium-ion batteries. Zn–O–C bonds served as electron/charge bridge accelerate charge/ion transfer and fast reaction kinetics.
Magnetron sputtering tuned “π back-donation” sites over metal oxides for enhanced electrocatalytic nitrogen reduction
Authors: Tian Yuan , Chang Bin , Wang Guihua , Li Lili , Gong Lianguo , Wang Bo , Yuan Rusheng , Zhou Weijia
Published: January 2022

Herein, Ni3+ and oxygen vacancies were synergistically integrated on NiO@TiO2 by magnetron sputtering, providing nearly 10-fold higher yield and faradaic efficiency.
Correction: Resurgence of DSCs with copper electrolyte: a detailed investigation of interfacial charge dynamics with cobalt and iodine based electrolytes
Authors: Pradhan Sourava C. , Hagfeldt Anders , Soman Suraj
Published: January 2022

Correction for ‘Resurgence of DSCs with copper electrolyte: a detailed investigation of interfacial charge dynamics with cobalt and iodine based electrolytes’ by Sourava C. Pradhan et al., J. Mater. Chem. A, 2018, 6, 22204–22214, DOI: 10.1039/C8TA06948D.
Combined effect of heat shock protein inhibitor geldanamycin and free radicals on photodynamic therapy of prostate cancer
Authors: Sun Qinyan , Liu Fengyu , Wen Zhenfu , Xia Jing , Li Hongjuan , Xu Yongqian , Sun Shiguo
Published: January 2022

A new type of nanosystem was constructed in this work, which enhances the effect of PDT by combining free radicals and 17-AAG, and exhibits a good anticancer effect on prostate cancer cells but less toxicity on normal cells.
Photopatternable solid electrolyte for integrable organic electrochemical transistors: operation and hysteresis
Authors: Weissbach Anton , Bongartz Lukas M. , Cucchi Matteo , Tseng Hsin , Leo Karl , Kleemann Hans
Published: January 2022

Entirely photopatternable solid organic electrochemical transistors were fabricated and their excellent performance and pronounced hysteretic behavior studied in detail.
Rapid predictions of the colour purity of luminescent organic molecules
Authors: Ahmad Shawana A. , Eng Julien , Penfold Thomas J.
Published: January 2022

Designing luminescent organic materials exhibiting narrowband emission is crucial for achieving high resolution and energy efficient organic light emitting diodes (OLEDs), but remains a significant challenge.
Benzonitrile-based AIE polymer host with a simple synthesis process for high-efficiency solution-processable green and blue TADF organic light emitting diodes
Authors: Zhou Tao , Zhang Kaizhi , Cao Qingpeng , Xu Hui , Ban Xinxin , Zhu Peng , Li Qile , Shi Linxing , Ge Fengjie , Jiang Wei
Published: January 2022

Polymer host materials have great potential for enabling small molecular thermally activated delayed fluorescence (TADF) emitters to construct solution-processed organic light-emitting diodes (OLEDs).
Conjugate and non-conjugate controls of a sensitizer to enhance dye-sensitized upconversion luminescence
Authors: Liang Zuo-Qin , Zou Zhi-Yang , Yan Xu , Zhang Xiao-Bo , Song Dong-Dong , Ye Chang-Qing , Wang Xiao-Mei , Tao Xu-Tang
Published: January 2022

Structural modification and triethylamine were used to suppress the aggregation of cyanine dyes on the UCNP surface to improve the upconversion luminescence.
The effect of side chain engineering on conjugated polymers in organic electrochemical transistors for bioelectronic applications
Authors: He Yifei , Kukhta Nadzeya A. , Marks Adam , Luscombe Christine K.
Published: January 2022

The versatile synthetic side chain toolbox assists in tuning the OECT parameters by controlling material properties of organic mixed conductors. In this review we critically summarise and evaluate various side chains used throughout OECT materials.
Coordination units of Mn2+ modulation toward tunable emission in zero-dimensional bromides for white light-emitting diodes
Authors: Zhou Guojun , Ding Jialiang , Jiang Xingxing , Zhang Jian , Molokeev Maxim S. , Ren Qiqiong , Zhou Jun , Li Shili , Zhang Xian-Ming
Published: January 2022

0D Mn2+-based bromides with [MnBr4]2− tetrahedral and [Mn3Br12]6− octahedral units are designed, which aims at clarifying the relationship between the coordination units of Mn2+ and tunable emissions.
Correction: Ecoresorbable smart fluids with controlled electroresponsive properties by various metal doping
Authors: Gwon Hyukjoon , Park Sohee , Lee Seungae
Published: January 2022

Correction for ‘Ecoresorbable smart fluids with controlled electroresponsive properties by various metal doping’ by Hyukjoon Gwon et al., J. Mater. Chem. C, 2020, 8, 15751–15758, DOI: 10.1039/d0tc04036c.
Npt2a as a target for treating hyperphosphatemia
Authors: Thomas Linto , Dominguez Rieg Jessica A. , Rieg Timo
Published: January 2022

Hyperphosphatemia results from an imbalance in phosphate (Pi) homeostasis. In patients with and without reduced kidney function, hyperphosphatemia is associated with cardiovascular complications. The current mainstays in the management of hyperphosphatemia are oral Pi binder and dietary Pi restriction. Although these options are employed in patients with chronic kidney disease (CKD), they seem inadequate to correct elevated plasma Pi levels. In addition, a paradoxical increase in expression of intestinal Pi transporter and uptake may occur. Recently, studies in rodents targeting the renal Na+/Pi cotransporter 2a (Npt2a), responsible for ∼70% of Pi reabsorption, have been proposed as a potential treatment option. Two compounds (PF-06869206 and BAY-767) have been developed which are selective for Npt2a. These Npt2a inhibitors significantly increased urinary Pi excretion consequently lowering plasma Pi and PTH levels. Additionally, increases in urinary excretions of Na+, Cl− and Ca2+ have been observed. Some of these results are also seen in models of reduced kidney function. Responses of FGF23, a phosphaturic hormone that has been linked to the development of left ventricular hypertrophy in CKD, are ambiguous. In this review, we discuss the recent advances on the role of Npt2a inhibition on Pi homeostasis as well as other pleiotropic effects observed with Npt2a inhibition.
Multimodal feature fusion based on object relation for video captioning
Authors: Yan Zhiwen , Chen Ying , Song Jinlong , Zhu Jia
Published: January 2022

Video captioning aims at automatically generating a natural language caption to describe the content of a video. However, most of the existing methods in the video captioning task ignore the relationship between objects in the video and the correlation between multimodal features, and they also ignore the effect of caption length on the task. This study proposes a novel video captioning framework (ORMF) based on the object relation graph and multimodal feature fusion. ORMF uses the similarity and Spatio‐temporal relationship of objects in video to construct object relation features graph and introduce graph convolution network (GCN) to encode the object relation. At the same time, ORMF also constructs a multimodal features fusion network to learn the relationship between different modal features. The multimodal feature fusion network is used to fuse the features of different modals. Furthermore, the proposed model calculates the length loss of the caption, making the caption get richer information. The experimental results on two public datasets (Microsoft video captioning corpus [MSVD] and Microsoft research‐video to text [MSR‐VTT]) demonstrate the effectiveness of our method.
Demonstration of an optical phase conjugation based dual‐hop PDM‐QPSK free‐space optical communication link
Authors: Chen Junfan , Yu Zhaoxin , Wang Tianshu , Liu Zhi , Gao Shiming
Published: January 2022

The dual‐hop free‐space optical (FSO) communication link for polarization‐division multiplexing quadrature phase‐shift keying (PDM‐QPSK) signals is proposed and experimentally demonstrated in an atmospheric chamber with the optical phase conjugation (OPC) compensating the turbulence‐induced signal distortions. The phase fluctuations can be effectively reduced by the OPC, as the error vector magnitudes are 10.03% and 8.28% decreased for x‐ and y‐polarization. At the bit error rate of 1 × 10–3, the power penalty of the dual‐hop link with OPC is 2.85 or 2.34 dB lower than that of each polarization without OPC.
Joint constraints on cosmology and the impact of baryon feedback: Combining KiDS-1000 lensing with the thermal Sunyaev–Zeldovich effect from Planck and ACT
Authors: Tröster Tilman , Mead Alexander J. , Heymans Catherine , Yan Ziang , Alonso David , Asgari Marika , Bilicki Maciej , Dvornik Andrej , Hildebrandt Hendrik , Joachimi Benjamin , Kannawadi Arun , Kuijken Konrad , Schneider Peter , Shan Huan Yuan , van Waerbeke Ludovic , Wright Angus H.
Published: January 2022

We conduct a pseudo-Cℓ analysis of the tomographic cross-correlation between 1000 deg2 of weak-lensing data from the Kilo-Degree Survey (KiDS-1000) and the thermal Sunyaev–Zeldovich (tSZ) effect measured by Planck and the Atacama Cosmology Telescope (ACT). Using HMX, a halo-model-based approach that consistently models the gas, star, and dark matter components, we are able to derive constraints on both cosmology and baryon feedback for the first time from these data, marginalising over redshift uncertainties, intrinsic alignment of galaxies, and contamination by the cosmic infrared background (CIB). We find our results to be insensitive to the CIB, while intrinsic alignment provides a small but significant contribution to the lensing–tSZ cross-correlation. The cosmological constraints are consistent with those of other low-redshift probes and prefer strong baryon feedback. The inferred amplitude of the lensing–tSZ cross-correlation signal, which scales as σ8(Ωm/0.3)0.2, is low by ∼2 σ compared to the primary cosmic microwave background constraints by Planck. The lensing–tSZ measurements are then combined with pseudo-Cℓ measurements of KiDS-1000 cosmic shear into a novel joint analysis, accounting for the full cross-covariance between the probes, providing tight cosmological constraints by breaking parameter degeneracies inherent to both probes. The joint analysis gives an improvement of 40% on the constraint of S8 = σ8Ωm/0.3 over cosmic shear alone, while providing constraints on baryon feedback consistent with hydrodynamical simulations, demonstrating the potential of such joint analyses with baryonic tracers such as the tSZ effect. We discuss remaining modelling challenges that need to be addressed if these baryonic probes are to be included in future precision-cosmology analyses.
The eROSITA Final Equatorial-Depth Survey (eFEDS)
Authors: Ramos-Ceja M. E. , Oguri M. , Miyazaki S. , Ghirardini V. , Chiu I. , Okabe N. , Liu A. , Schrabback T. , Akino D. , Bahar Y. E. , Bulbul E. , Clerc N. , Comparat J. , Grandis S. , Klein M. , Lin Y.-T. , Merloni A. , Mitsuishi I. , Miyatake H. , More S. , Nandra K. , Nishizawa A. J. , Ota N. , Pacaud F. , Reiprich T. H. , Sanders J. S.
Published: January 2022

Context.The eFEDS survey is a proof-of-concept mini-survey designed to demonstrate the survey science capabilities of SRG/eROSITA. It covers an area of 140 deg2where ~540 galaxy clusters have been detected out to a redshift of 1.3. The eFEDS field is partly embedded in the Hyper Suprime-Cam Subaru Strategic Program (HSC-SSP) S19A data release, which covers ~510 deg2, containing approximately 36 million galaxies. This galaxy catalogue has been used to construct a sample of ~180 shear-selected galaxy clusters. The common area to both surveys covers about 90 deg2, making it an ideal region to study galaxy clusters selected in different ways.

Aims.The aim of this work is to investigate the effects of selection methods in the galaxy cluster detection by comparing the X-ray selected, eFEDS, and the shear-selected, HSC-SSP S19A, galaxy cluster samples. There are 25 shear-selected clusters in the eFEDS fooprint.

Methods.The relation between X-ray bolometric luminosity and weak-lensing mass is investigated (Lbol-Mrelation), comparing this relation derived from a shear-selected cluster sample to the relation obtained from an X-ray selected sample. Moreover, the dynamical state of the shear-selected clusters is investigated and compared to the X-ray selected sample using X-ray morphological parameters and galaxy distribution.

Results.The normalisation of theLbol– M relation of the X-ray selected and shear-selected samples is consistent within 1σ-. Moreover, the dynamical state and merger fraction of the shear-selected clusters is not different from the X-ray selected ones. Four shear-selected clusters are undetected in X-rays. A close inspection reveals that one is the result of projection effects, while the other three have an X-ray flux below the ultimate eROSITA detection limit. Finally, 43% of the shear-selected clusters lie in superclusters.

Conclusions.Our results indicate that the scaling relation between X-ray bolometric luminosity and true cluster mass of the shear-selected cluster sample is consistent with the eFEDS sample. There is no significant population of X-ray underluminous clusters, indicating that X-ray selected cluster samples are complete and can be used as an accurate cosmological probe.
A Virgo Environmental Survey Tracing Ionised Gas Emission (VESTIGE)
Authors: Sardaneta M. M. , Amram P. , Boselli A. , Vollmer B. , Rosado M. , Sánchez-Cruces M. , Longobardi A. , Adami C. , Fossati M. , Epinat B. , Boquien M. , Côté P. , Hensler G. , Junais  , Plana H. , Cuillandre J. C. , Ferrarese L. , Gach J. L. , Gomez-Lopez J. A. , Gwyn S. , Trinchieri G.
Published: January 2022

Using the VESTIGE survey, a deep narrow-band Hαimaging survey of the Virgo cluster carried out at the CFHT with MegaCam, we discovered a long and diffuse tail of ionised gas in the edge-on late-type galaxy NGC 4330. This peculiar feature indicates an ongoing ram pressure stripping event able to remove the gas in the outer region of the disc. Tuned hydrodynamic simulations suggest that the ram pressure stripping event is occurring almost face-on, making NGC 4330 the ideal candidate for studying the effects of the perturbation in the direction perpendicular to the disc plane. We present here two new independent sets of Fabry-Perot observations (R≃ 10 000) with the purpose of understanding the effects of the ram pressure stripping process on the kinematics of the ionised gas. Despite their limited sensitivity to the diffuse gas emission, the data allowed us to measure the velocity and the velocity dispersion fields over the galaxy disc and in several features at the edges or outside the stellar disc formed after the ram pressure stripping event. We constructed the position-velocity diagrams and the rotation curves of the galaxy using three different techniques. The data show, consistent with the hydrodynamic simulations, that the galaxy has an inner solid-body rotation up to ∼2.4 kpc, with non-circular streaming motions outside this radius and in the several external features formed during the interaction of the galaxy with the surrounding intracluster medium. The data also indicate a decrease in the rotational velocity of the gas with increasing distance from the galaxy disc along the tails, suggesting a gradual but not linear loss of angular momentum in the stripped gas. Consistent with a ram pressure stripping scenario, thei-band image shows a boxy shape at the south-west edge of the disc, where the stellar orbits might have been perturbed by the modification of the gravitational potential well of the galaxy due to the displacement of the gas in thezdirection.
A 2–3 mm high-resolution molecular line survey towards the centre of the nearby spiral galaxy NGC 6946
Authors: Eibensteiner C. , Barnes A. T. , Bigiel F. , Schinnerer E. , Liu D. , Meier D. S. , Usero A. , Leroy A. K. , Rosolowsky E. , Puschnig J. , Lazar I. , Pety J. , Lopez L. A. , Emsellem E. , Bešlić I. , Querejeta M. , Murphy E. J. , den Brok J. , Schruba A. , Chevance M. , Glover S. C. O. , Gao Y. , Grasha K. , Hassani H. , Henshaw J. D. , Jimenez-Donaire M. J. , Klessen R. S. , Kruijssen J. M. D. , Pan H.-A. , Saito T. , Sormani M. C. , Teng Y.-H. , Williams T. G.
Published: January 2022

The complex physical, kinematic, and chemical properties of galaxy centres make them interesting environments to examine with molecular line emission. We present new 2 − 4″ (∼75 − 150 pc at 7.7 Mpc) observations at 2 and 3 mm covering the central 50″ (∼1.9 kpc) of the nearby double-barred spiral galaxy NGC 6946 obtained with the IRAM Plateau de Bure Interferometer. We detect spectral lines from ten molecules: CO, HCN, HCO+, HNC, CS, HC3N, N2H+, C2H, CH3OH, and H2CO. We complemented these with published 1 mm CO observations and 33 GHz continuum observations to explore the star formation rate surface density ΣSFRon 150 pc scales. In this paper, we analyse regions associated with the inner bar of NGC 6946 – the nuclear region (NUC), the northern (NBE), and southern inner bar end (SBE) and we focus on short-spacing corrected bulk (CO) and dense gas tracers (HCN, HCO+, and HNC). We find that HCO+correlates best with ΣSFR, but the dense gas fraction (fdense) and star formation efficiency of the dense gas (SFEdense) fits show different behaviours than expected from large-scale disc observations. The SBE has a higher ΣSFR,fdense, and shocked gas fraction than the NBE. We examine line ratio diagnostics and find a higher CO(2−1)/CO(1−0) ratio towards NBE than for the NUC. Moreover, comparison with existing extragalactic datasets suggests that using the HCN/HNC ratio to probe kinetic temperatures is not suitable on kiloparsec and sub-kiloparsec scales in extragalactic regions. Lastly, our study shows that the HCO+/HCN ratio might not be a unique indicator to diagnose AGN activity in galaxies.
Formulation and properties of a divergence used to compare probability measures without absolute continuity
Authors: Dupuis Paul , Mao Yixiang
Published: January 2022

This paper develops a new divergence that generalizes relative entropy and can be used to compare probability measures without a requirement of absolute continuity. We establish properties of the divergence, and in particular derive and exploit a representation as an infimum convolution of optimal transport cost and relative entropy. Also included are examples of computation and approximation of the divergence, and the demonstration of properties that are useful when one quantifies model uncertainty.
Probabilistic hazard assessment: Application to geomagnetic activity
Authors: Richardson Gemma S. , Thomson Alan W. P.
Published: January 2022

Probabilistic Hazard Assessment (PHA) provides an appropriate methodology for assessing space weather hazards and their impact on technology. PHA is widely used in geosciences to determine the probability of exceedance of critical thresholds, caused by one or more hazard sources. PHA has proved useful with limited historical data to estimate the likelihood of specific impacts. PHA has also driven the development of empirical and physical models, or ensembles of models, to replace measured data. Here we aim to highlight the PHA method to the space weather community and provide an example of how it could be used. In terms of space weather impact, the critical hazard thresholds might include the Geomagnetically Induced Current in a specific high voltage power transformer neutral, or the local pipe-to-soil potential in a particular metal pipe. We illustrate PHA in the space weather context by applying it to a twelve-year dataset of Earth-directed solar Coronal Mass Ejections (CME), which we relate to the probability that the global three-hourly geomagnetic activity index Kp exceeds specific thresholds. We call this a “Probabilistic Geomagnetic Hazard Assessment”, or PGHA. This provides a simple but concrete example of the method. We find that the cumulative probability of Kp > 6−, > 7−, > 8− and Kp = 9o is 0.359, 0.227, 0.090, 0.011, respectively, following observation of an Earth-directed CME, summed over all CME launch speeds and solar source locations. According to the historical Kp distribution, this represents an order of magnitude increase in the a priori probability of exceeding these thresholds. For the lower Kp thresholds, the results are somewhat distorted by our exclusion of coronal hole high-speed stream effects. The PHGA also reveals useful probabilistic associations between solar source location and subsequent maximum Kp for operational forecasters.
Surgical Strategy for Squamous Cell Carcinoma of the External Auditory Canal: Management of Locally Advanced Cases with Skull Base Involvement
Authors: Goto Seiya , Nishio Naoki , Iwami Kenichiro , Yoshida Tadao , Maruo Takashi , Mukoyama Nobuaki , Tsuzuki Hidenori , Yokoi Sayaka , Wada Akihisa , Hiramatsu Mariko , Hayashi Yuichiro , Kamei Yuzuru , Fujii Masazumi , Sone Michihiko , Fujimoto Yasushi
Published: January 2022

Objective Surgical indications for advanced-stage squamous cell carcinoma (SCC) of the external auditory canal (EAC) are highly dependent on the skull base surgery team. The aim of this study was to evaluate the surgical outcomes in patients with SCC of the EAC and to clarify the surgical indication of far advanced cases using the T4 subclassification.

Methods Patients with SCC of the EAC who underwent curative treatment from 2002 to 2021 at our hospital were retrospectively reviewed. Clinical and surgical results, including operative data, overall survival (OS), and disease-specific survival (DSS), were analyzed. To clarify the surgical indication for advanced-stage tumors, we proposed the T4 subclassification.

Results In the 46 patients included in the study, 8 patients had T1 tumors, 10 had T2 tumor, 5 had T3 tumors, and 23 had T4 tumors. The 5-year DSS with T1, T2, T3, and T4 tumors were 100, 85.7, 100, and 61.7%, respectively. No prognostic impacts for margin status were found between the 5-year OS and DSS (p = 0.23 and 0.13, respectively). Patients with far-advanced-stage (T4b) tumors were significantly associated with shorter DSS than those with early-stage (T1/T2) and advanced-stage (T3/T4a) tumors (p = 0.007 and 0.03, respectively).

Conclusion The present study focused on patients with SCC of the EAC at a university hospital over a period of 20 years, especially with skull base involvement, and a T4 subclassification was proposed. Complete tumor resection in an en bloc fashion could help achieve a good survival rate even in patients with locally advanced tumors.