bluuebunny/crossref_metadata_2025 huggingface dataset:
Significant stream chemistry response to temperature variations in a high-elevation mountain watershed
Authors: Zhi Wei , Williams Kenneth H. , Carroll Rosemary W. H. , Brown Wendy , Dong Wenming , Kerins Devon , Li Li
Published: November 2020

High-elevation mountain regions, central to global freshwater supply, are experiencing more rapid warming than low-elevation locations. High-elevation streams are therefore potentially critical indicators for earth system and water chemistry response to warming. Here we present concerted hydroclimatic and biogeochemical data from Coal Creek, Colorado in the central Rocky Mountains at elevations of 2700 to 3700 m, where air temperatures have increased by about 2 °C since 1980. We analyzed water chemistry every other day from 2016 to 2019. Water chemistry data indicate distinct responses of different solutes to inter-annual hydroclimatic variations. Specifically, the concentrations of solutes from rock weathering are stable inter-annually. Solutes that are active in soils, including dissolved organic carbon, vary dramatically, with double to triple peak concentrations occurring during snowmelt and in warm years. We advocate for consistent and persistent monitoring of high elevation streams to record early glimpse of earth surface response to warming.
Quantitative determination of urinary metabolites of geraniol by ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS)
Authors: Jäger Thomas , Bäcker Sandra , Brodbeck Thomas , Leibold Edgar , Bader Michael
Published: November 2020

Geraniol is a fragrance which occurs in natural terpene oil or is chemically synthesized on a large scale.
Engineered drug-loaded cells and cell derivatives as a delivery platform for cancer immunotherapy
Authors: Wang Lu , Liu Jinyao
Published: November 2020

Recent advances in improving cancer immunotherapy have been summarized with a focus on using functionalized intact cells and cell derivatives.
Exploring the surface-to-volume ratio in ultrasmall nanocrystals using the optical probe of Eu3+ ion
Authors: Fu Huhui , Feng Rui , Jiang Feilong , Liu Yongsheng , Hong Maochun
Published: November 2020

The size-dependent surface-to-volume ratio in ultrasmall nanocrystals was thoroughly investigated using an optical probe of the red-emitting Eu3+ ion.
Continuous flow synthesis of arylhydrazines via nickel/photoredox coupling of tert-butyl carbazate with aryl halides
Authors: Mata Alejandro , Tran Duc N. , Weigl Ulrich , Williams Jason D. , Kappe C. Oliver
Published: November 2020

We present the first nickel/photoredox coupling of (hetero)aryl halides with hydrazine derivatives, allowing access to valuable arylhydrazine intermediates in flow.
Phase transformations of iodine-containing dual-layered conductor θ-(ET)4CdI4(PhCl) upon cooling
Authors: Shilov Gennadii V. , Zhilyaeva Elena I. , Flakina Alexandra M. , Aldoshin Sergey M. , Konarev Dmitri V. , Lyubovskii Rustem B. , Lyubovskaya Rimma N.
Published: November 2020

The effect of transformation of conducting layers with decreasing temperature on transport properties was studied for new organic conductor θ-(ET)4CdI4(PhCl).
Introduction to the Cambridge Structural Database – a wealth of knowledge gained from a million structures
Authors: Ward Suzanna C. , Sadiq Ghazala
Published: November 2020

Suzanna Ward and Ghazala Sadiq introduce the CrystEngComm themed issue on the Cambridge Structural Database – a wealth of knowledge gained from a million structures.
Complete mapping of energy transfer pathways in the plant light-harvesting complex Lhca4
Authors: Tros Martijn , Novoderezhkin Vladimir I. , Croce Roberta , van Grondelle Rienk , Romero Elisabet
Published: November 2020

New insights on Lhca4 from two-dimensional electronic spectroscopy and modelling: population of the charge-transfer state and newly identified low-energy trap.
Computational insights into the sorption mechanism of environmental contaminants by carbon nanoparticles through molecular dynamics simulation and density functional theory
Authors: Gao Zisen , Hu Baichun , Wang Hanxun , Wang Jian , Cheng Maosheng
Published: November 2020

Carbon nanomaterials like carbon nanotube, graphene or graphene oxide could significantly enhance contaminant sorption in aqueous solutions, offering a promising opportunity in water and air purification for removal of environmental contaminants.
Deep learning enabled inorganic material generator
Authors: Pathak Yashaswi , Juneja Karandeep Singh , Varma Girish , Ehara Masahiro , Priyakumar U. Deva
Published: November 2020

A machine learning framework that generates material compositions exhibiting properties desired by the user.
Molecular modelling techniques for predicting liquid–liquid interfacial properties of methanol plus alkane (n-hexane, n-heptane, n-octane) mixtures
Authors: Cea-Klapp Esteban , Míguez José Manuel , Gómez-Álvarez Paula , Blas Felipe J. , Quinteros-Lama Héctor , Garrido José Matías
Published: November 2020

Liquid–liquid interfacial properties of methanol plus n-alkane mixtures are investigated by two complementary molecular modelling techniques: molecular dynamic simulations (MD) and density gradient theory (DGT) coupled with the PC-SAFT equation of state.
Ground and excited electronic states of AuH2via detachment energies on AuH2− using state-of-the-art relativistic calculations
Authors: Sorbelli Diego , Belanzoni Paola , Saue Trond , Belpassi Leonardo
Published: November 2020

AuH2 is not as simple as it may seem at first glance!
Al2O3-Coated Ni/CeO2 nanoparticles as coke-resistant catalyst for dry reforming of methane
Authors: Yang Euiseob , Nam Eonu , Lee Jihyeon , Lee Hojeong , Park Eun Duck , Lim Hankwon , An Kwangjin
Published: November 2020

To mitigate catalyst deactivation during the dry reforming of methane, Ni/CeO2 catalysts composed of monodisperse Ni nanoparticles supported on CeO2 nanorods are designed and coated with Al2O3 layers by atomic layer deposition.
Synthesis of a series of novel In(iii) 2,6-diacetylpyridine bis(thiosemicarbazide) complexes: structure, anticancer function and mechanism
Authors: Li Shanhe , Khan Muhammad Hamid , Wang Xiaojun , Cai Meiling , Zhang Juzheng , Jiang Ming , Zhang Zhenlei , Wen Xiao-an , Liang Hong , Yang Feng
Published: November 2020

The anticancer function and anticancer mechanism of indium (In) complexes still remain mysterious to date.
Modular O- vs. N-coordination of pyridylidene amide ligands to iron determines activity in alcohol oxidation catalysis
Authors: Verhoeven Dide G. A. , Albrecht Martin
Published: November 2020

Pyridylidene amide (PYA) iron(ii) complexes were synthesized with different donor sets: the NN-bidentate PYA is unstable; the NNN set inhibits catalytic oxidation; while the ONO-tridentate pincer-type PYA promotes oxidation of alcohols and thiols.
4 V room-temperature all-solid-state sodium battery enabled by a passivating cathode/hydroborate solid electrolyte interface
Authors: Asakura Ryo , Reber David , Duchêne Léo , Payandeh Seyedhosein , Remhof Arndt , Hagemann Hans , Battaglia Corsin
Published: November 2020

A self-passivating cathode/electrolyte interface achieves stable, room-temperature long-term cycling of 4 V-class Na3(VOPO4)2F|Na4(CB11H12)2(B12H12)|Na all-solid-state sodium batteries with the highest reported discharge cell voltage and cathode-based specific energy.
Dietary vitamin E regulates the activity of antioxidant enzymes through Wnt10b signaling in the muscle of zebrafish
Authors: Liu Dongwu , Yu Hairui , Zhang Qin
Published: November 2020

Vitamin E (VE) regulates the activity of antioxidant enzymes through Wnt10b signaling in zebrafish.
β-Hydroxyisovalerylshikonin inhibits IL-1β-induced chondrocyte inflammation via Nrf2 and retards osteoarthritis in mice
Authors: Chen Ximiao , Gu Mingbao , Jin Jie , Ren Chenghao , Pan Zongyou , Wu Yaosen , Tian Naifeng , Wu Aimin , Sun Liaojun , Gao Weiyang , Wang Xiangyang , Bei Chaoyong , Zhou Yifei , Zhang Xiaolei
Published: November 2020

β-HIVS blocks the activity of NF-κB by activating the Nrf2/HO-1 pathway, thereby inhibiting IL-1β-induced inflammation and ECM degradation.
Hollow colloidosomes with an enzyme confined in a porous shell as Pickering interfacial biocatalysts for efficient bioconversions
Authors: Sun Mengmeng , Yin Wei , Chen Jialin , Wang Weihao , Guo Ting , Meng Tao
Published: November 2020

Hollow colloidosomes with lipases entrapped in a porous shell are developed by a universal, green and efficient way as Pickering interfacial biocatalysts.
A high-throughput cell culture system based on capillary and centrifugal actions for rapid antimicrobial susceptibility testing
Authors: Lim Taegeun , Kim Eun-Geun , Choi Jungil , Kwon Sunghoon
Published: November 2020

A capillary and centrifuge-based rapid antimicrobial susceptibility testing system is developed to reduce the time of loading the sample and culture media while achieving a high-throughput testing capacity.
Green synthesis of templated carbon porous materials from simple raw materials
Authors: Besinella Geovanny Broetto , Padilha José Eduardo , Scheufele Fabiano Bisinella , Gasparrini Lázaro José , Borba Carlos Eduardo , Alves Helton José
Published: November 2020

Templated porous carbon materials (TPCMs) have recently received attention due to their many applications. In this work we reported a green simple method for synthesizing those systems with sugar cane.
Integrated bioelectronic proton-gated logic elements utilizing nanoscale patterned Nafion
Authors: Gluschke J. G. , Seidl J. , Lyttleton R. W. , Nguyen K. , Lagier M. , Meyer F. , Krogstrup P. , Nygård J. , Lehmann S. , Mostert A. B. , Meredith P. , Micolich A. P.
Published: November 2020

We report fully monolithic, nanoscale logic elements featuring n- and p-type nanowires as electronic channels that are proton-gated by electron-beam patterned Nafion giving DC gain exceeding 5 and frequency response up to 2 kHz.
Prediction of cancer dependencies from expression data using deep learning
Authors: Itzhacky Nitay , Sharan Roded
Published: November 2020

Novel deep learning methods for predicting gene dependencies and drug sensitivities from gene expression measurements.
Cleaning the molecular machinery of cells via proteostasis, proteolysis and endocytosis selectively, effectively, and precisely: intracellular self-defense and cellular perturbations
Authors: Kumar Rajiv , Chhikara Bhupender S. , Gulia Kiran , Chhillar Mitrabasu
Published: November 2020

Schematic of the regulation of the ubiquitin-protein ligases and ubiquitylation, a dynamic cellular process for stability, and induced protein folding; the ubiquitin-conjugation machinery for accurate surveillance, cell cycle arrest, DNA damage and repair, senescence, and apoptosis.
PBT2 acts through a different mechanism of action than other 8-hydroxyquinolines: an X-ray fluorescence imaging study
Authors: Summers Kelly L , Dolgova Natalia V , Gagnon Kenneth B , Sopasis George J , James Ashley K , Lai Barry , Sylvain Nicole J , Harris Hugh H , Nichol Helen K , George Graham N , Pickering Ingrid J
Published: November 2020

8-Hydroxyquinolines (8HQs) comprise a family of metal-binding compounds that have been used or tested for use in numerous medicinal applications, including as treatments for bacterial infection, Alzheimer's disease, and cancer. Two key 8HQs, CQ (5-chloro-7-iodo-8-hydroxyquinoline) and PBT2 (2-(dimethylamino)methyl-5,7-dichloro-8-hydroxyquinoline), have drawn considerable interest and have been the focus of many studies investigating their in vivo properties. These drugs have been described as copper and zinc ionophores because they do not cause metal depletion, as would be expected for a chelation mechanism, but rather cellular accumulation of these ions. In studies of their anti-cancer properties, CQ has been proposed to elicit toxic intracellular copper accumulation and to trigger apoptotic cancer cell death through several possible pathways. In this study we used synchrotron X-ray fluorescence imaging, in combination with biochemical assays and light microscopy, to investigate 8HQ-induced alterations to metal ion homeostasis, as well as cytotoxicity and cell death. We used the bromine fluorescence from a bromine labelled CQ congener (5,7-dibromo-8-hydroxyquinoline; B2Q) to trace the intracellular localization of B2Q following treatment and found that B2Q crosses the cell membrane. We also found that 8HQ co-treatment with Cu(ii) results in significantly increased intracellular copper and significant cytotoxicity compared with 8HQ treatments alone. PBT2 was found to be more cytotoxic, but a weaker Cu(ii) ionophore than other 8HQs. Moreover, treatment of cells with copper in the presence of CQ or B2Q resulted in copper accumulation in the nuclei, while PBT2-guided copper was distributed near to the cell membrane. These results suggest that PBT2 may be acting through a different mechanism than that of other 8HQs to cause the observed cytotoxicity.
Efficient Z-scheme charge separation in WO3/PbWO4 for the removal of organic pollutants
Authors: Zheng Yi , Shao Yiliang , Jin Xingzhi , Shu Min , Zhang Longxiao , Li Chunlei
Published: November 2020

The contact quality of a composite is an important factor for the transfer and separation of photogenerated carriers.
Dual crosslinked polyamidoxime/alginate sponge for robust and efficient uranium adsorption from aqueous solution
Authors: Han Caina , Yue Yaru , Xu Xin , Cai Dong , Liu Zhongjie , Chen Shuaifeng , Luo Lijie , Xiao Juanxiu , Wang Dong
Published: November 2020

A facile, low-cost, organic solvent-free fabrication strategy is developed to prepare a seawater-stable sponge adsorbent from a water-soluble precursor for highly efficient extraction of uranium from seawater and uranium-containing wastewater.
Copper-catalyzed boroacylation of allenes to access tetrasubstituted vinylboronates
Authors: Shen Bing-Xue , Min Xiang-Ting , Hu Yan-Cheng , Qian Lei-Lei , Yang Sa-Na , Wan Boshun , Chen Qing-An
Published: November 2020

A copper-catalyzed boroacylation of allenes with acyl chlorides and bis(pinacolato)diboron is developed for the synthesis of diverse tetrasubstituted vinylboronates with exclusive (E)-stereoselectivity.
Enantioselective intramolecular [2 + 2] photocycloaddition using phosphoric acid as a chiral template
Authors: Takagi Ryukichi , Tabuchi Chihiro
Published: November 2020

The enantioselective intramolecular [2 + 2] photocycloaddition of 4-bishomoally-2-quinolone (quinolinone) using phosphoric acid as a chiral template has been developed.
Synthesis and characterization of imidazolium-mediated Tröger's base containing poly(amide)-ionenes and composites with ionic liquids for CO2 separation membranes
Authors: Kammakakam Irshad , Bara Jason E. , Jackson Enrique M.
Published: November 2020

Considerable attention has been given to polymeric membranes either containing, or built from, ionic liquids (ILs) in gas separation processes due to their selective separation of CO2 molecules.
Theoretical study of Na+ transport in the solid-state electrolyte Na3OBr based on deep potential molecular dynamics
Authors: Li Han-Xiao , Zhou Xu-Yuan , Wang Yue-Chao , Jiang Hong
Published: November 2020

Deep potential molecular dynamics is used to study Na+ transport in Na3OBr.
A practical strategy to access chiral α-aryloxy carboxylic acids through ion-pairing directed asymmetric hydrogenation
Authors: Yao Lin , Ma Haixia , Nie Zhuang , Nie Huifang , Zhang Dongxu , Wei Zhao , Shen Zhanhong , Chen Weiping , Jiang Ru , Zhang Shengyong
Published: November 2020

A series of optically active α-aryloxy functionalized carboxylic acids were obtained via non-covalent interaction assisted highly efficient asymmetric hydrogenation.
Preparation and characterization of novel polyoxometalate/CoFe2O4/metal–organic framework magnetic core–shell nanocomposites for the rapid removal of organic dyes from water
Authors: Jarrah Afsoon , Farhadi Saeed
Published: November 2020

The magnetic CoFe2O4/MIL-101 (Cr) metal–organic framework nanocomposite containing P2W18O626− polyoxometalate was fabricated and applied as an ultrafast adsorbent to remove organic dyes from water.
Photocatalytic activity of micron-scale brass on emerging pollutant degradation in water: mechanism elucidation and removal efficacy assessment
Authors: Ramirez-Sanchez Irwing M. , Apul Onur G. , Saleh Navid B.
Published: November 2020

Micron-scale brass is a catalyst that can be activated with ultraviolet radiation to remove emerging contaminants from waterviaoxidation by hydroxyl radicals.
A universal strategy to continuously tune the properties of materials through internal strain
Authors: Liu Chengyuan , Li Wenlian , Yu Yuan , Hao Yuying
Published: November 2020

We proposed a universal strategy to continuously and precisely tune the properties of materials.
Temperature-responsive iron nanozymes based on poly(N-vinylcaprolactam) with multi-enzyme activity
Authors: Wang Yang , Wang Wei , Gu Zhun , Miao Xiangyang , Huang Qiuyan , Chang Baisong
Published: November 2020

Fe(ii)-based nanozymes (FeCPNGs) have been successfully prepared by a chelation reaction and presented peroxidase and SOD activity.
Electrocatalytic activity sites for the oxygen evolution reaction on binary cobalt and nickel phosphides
Authors: Zhou Lin-Nan , Yu Lan , Liu Cai , Li Yong-Jun
Published: November 2020

The catalytic activity of CoNiP originates from the synergistic effect of CoOOH and NiOOH, rather than exclusively from CoOOH or NiOOH.
An improved 4′-aminomethyltrioxsalen-based nucleic acid crosslinker for biotinylation of double-stranded DNA or RNA
Authors: Wielenberg Kevin , Wang Miao , Yang Min , Ozer Abdullah , Lis John T. , Lin Hening
Published: November 2020

An improved photo-crosslinking probe for labeling double-stranded DNA or RNA.
Anti microbial corrosion properties of electrospun cellulose acetate nanofibers containing biogenic silver nanoparticles for copper coatings
Authors: San Keskin Nalan Oya , Deniz Furkan , Nazır Hasan
Published: November 2020

Nanofibers with inorganic nanoparticles are novel hybrid nanocomposites that have great potential in various areas.
Investigating the effect of solvent vapours on crystallinity, phase, and optical, morphological and structural properties of organolead halide perovskite films
Authors: More Sagar A. , Halor Rajendra G. , Shaikh Raees , Bisen Gauri G. , Tarkas Hemant S. , Tak Swapnil R. , Bade Bharat R. , Jadkar Sandesh R. , Sali Jaydeep V. , Ghosh Sanjay S.
Published: November 2020

Effect of solvent vapours on the micrometer and nanometre scale morphology of CH3NH3PbI3.
Interactions between arbuscular mycorrhizal fungi and soil properties jointly influence plant C, N, and P stoichiometry in West Lake, Hangzhou
Authors: Yu Mengfei , Wang Qinxiang , Tao Weixia , Liu Guihua , Liu Wenzhi , Wang Lai , Ma Lin
Published: November 2020

Arbuscular mycorrhizal fungi (AMF) play important roles in emergent plants via mutualistic symbiosis.
Amino acid interacting network in the receptor-binding domain of SARS-CoV-2 spike protein
Authors: Adhikari Puja , Ching Wai-Yim
Published: November 2020

Gly504 interacting with two nearest neighbor and one non-local amino acids.
Heterogeneous synthesis and electrochemical performance of LiMnPO4/C composites as cathode materials of lithium ion batteries
Authors: Zheng Ju-Gong , Ren Guang-Yuan , Shi Jun , Yang Ting , Tang Yue-Feng , Chen Yan-Feng
Published: November 2020

A heterogeneous nucleation technique was used to prepare LiMnPO4/C. The walls of carbon nanotubes were employed as nucleation interfaces and phytic acid as an eco-friendly phosphorus source. The product exhibits superior electrochemical performance.
A first-principles investigation of α, β, and γ-MnO2 as potential cathode materials in Al-ion batteries
Authors: Fu Joshua , Luo Xuan
Published: November 2020

An inexpensive and eco-friendly alternative energy storage solution is becoming more in demand as the world moves towards greener technology.
Correction: Thermodynamically stable vesicle formation of biodegradable double mPEG-tailed amphiphiles with sulfonate head group
Authors: Ghosh Rita , Dey Joykrishna , Kumar B. V. N. Phani
Published: November 2020

Correction for ‘Thermodynamically stable vesicle formation of biodegradable double mPEG-tailed amphiphiles with sulfonate head group’ by Rita Ghosh et al., RSC Adv., 2020, 10, 32522–32531, DOI: 10.1039/D0RA05613H
Liquid-phase synthesis of butyl tert-butyl ether catalysed by ion-exchange resins: kinetic modelling through in-depth model discrimination
Authors: Badia Jordi Hug , Fité Carles , Bringué Roger , Ramírez Eliana , Iborra Montserrat
Published: November 2020

The kinetic equation and the reaction mechanism of the BTBE synthesis are obtained from an exhaustive model discrimination procedure.
On Raman optical activity sign-switching between the ground and excited states leading to an unusual resonance ROA induced chirality
Authors: Machalska Ewa , Zajac Grzegorz , Baranska Malgorzata , Kaczorek Dorota , Kawęcki Robert , Lipiński Piotr F. J. , Rode Joanna E. , Dobrowolski Jan Cz.
Published: November 2020

Unusual solute to solvent induced chirality in ROA comes from specific conformer equilibria in the ground and the excited states.
Surface modification effects on nanocellulose – molecular dynamics simulations using umbrella sampling and computational alchemy
Authors: Chen Pan , Lo Re Giada , Berglund Lars A. , Wohlert Jakob
Published: November 2020

Topochemical modification of nanocellulose particles, in particular acetylation, is commonly used to reduce hygroscopicity and improve their dispersibility in non-polar polymers.
Advanced biomedical applications based on emerging 3D cell culturing platforms
Authors: Wang Anheng , Madden Leigh A. , Paunov Vesselin N.
Published: November 2020

We discuss the recent progress in the development of scaffold-free techniques for the fabrication of cell spheroids and their biomedical applications.
Controllable magnetism driven by carrier confinement and ferroelectric polarization in a two-dimensional heterostructure
Authors: Zhu Ziye , Chen Xiaofang , Li Wenbin , Qi Jingshan
Published: November 2020

Electric-controlled ferromagnetism could be realized in a two-dimensional ferroelectric heterostructure CuInP2S6/InSe through carrier confinement induced by electric polarization switching and the Stoner mechanism.
ACE2, the kidney and the emergence of COVID-19 two decades after ACE2 discovery
Authors: Lores Enrique , Wysocki Jan , Batlle Daniel
Published: November 2020

Angiotensin-converting enzyme II (ACE2) is a homologue of angiotensin-converting enzyme discovered in 2000. From the initial discovery, it was recognized that the kidneys were organs very rich on ACE2. Subsequent studies demonstrated the precise localization of ACE2 within the kidney and the importance of this enzyme in the metabolism of Angiotensin II and the formation of Angiotensin 1–7. With the recognition early in 2020 of ACE2 being the main receptor of severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2), the interest in this protein has dramatically increased. In this review, we will focus on kidney ACE2; its localization, its alterations in hypertension, diabetes, the effect of ACE inhibitors and angiotensin type 1 receptor blockers (ARBs) on ACE2 and the potential use of ACE2 recombinant proteins therapeutically for kidney disease.

We also describe the emerging kidney manifestations of COVID-19, namely the frequent development of acute kidney injury. The possibility that binding of SARS-CoV-2 to kidney ACE2 plays a role in the kidney manifestations is also briefly discussed.
Atmospheric Rossiter–McLaughlin effect and transmission spectroscopy of WASP-121b with ESPRESSO
Authors: Borsa F. , Allart R. , Casasayas-Barris N. , Tabernero H. , Zapatero Osorio M. R. , Cristiani S. , Pepe F. , Rebolo R. , Santos N. C. , Adibekyan V. , Bourrier V. , Demangeon O. D. S. , Ehrenreich D. , Pallé E. , Sousa S. , Lillo-Box J. , Lovis C. , Micela G. , Oshagh M. , Poretti E. , Sozzetti A. , Allende Prieto C. , Alibert Y. , Amate M. , Benz W. , Bouchy F. , Cabral A. , Dekker H. , D’Odorico V. , Di Marcantonio P. , Figueira P. , Genova Santos R. , González Hernández J. I. , Lo Curto G. , Manescau A. , Martins C. J. A. P. , Mégevand D. , Mehner A. , Molaro P. , Nunes N. J. , Riva M. , Suárez Mascareño A. , Udry S. , Zerbi F.
Published: November 2020

Context. Ultra-hot Jupiters are excellent laboratories for the study of exoplanetary atmospheres. WASP-121b is one of the most studied; many recent analyses of its atmosphere report interesting features at different wavelength ranges.

Aims. In this paper we analyze one transit of WASP-121b acquired with the high-resolution spectrograph ESPRESSO at VLT in one-telescope mode, and one partial transit taken during the commissioning of the instrument in four-telescope mode.

Methods. We take advantage of the very high S/N data and of the extreme stability of the spectrograph to investigate the anomalous in-transit radial velocity curve and study the transmission spectrum of the planet. We pay particular attention to the removal of instrumental effects, and stellar and telluric contamination. The transmission spectrum is investigated through single-line absorption and cross-correlation with theoretical model templates.

Results. By analyzing the in-transit radial velocities we were able to infer the presence of the atmospheric Rossiter–McLaughlin effect. We measured the height of the planetary atmospheric layer that correlates with the stellar mask (mainly Fe) to be 1.052 ± 0.015 Rp and we also confirmed the blueshift of the planetary atmosphere. By examining the planetary absorption signal on the stellar cross-correlation functions we confirmed the presence of a temporal variation of its blueshift during transit, which could be investigated spectrum-by-spectrum thanks to the quality of our ESPRESSO data. We detected significant absorption in the transmission spectrum for Na, H, K, Li, Ca II, and Mg, and we certified their planetary nature by using the 2D tomographic technique. Particularly remarkable is the detection of Li, with a line contrast of ~0.2% detected at the 6σ level. With the cross-correlation technique we confirmed the presence of Fe I, Fe II, Cr I, and V I. Hα and Ca II are present up to very high altitudes in the atmosphere (~1.44 Rp and ~2 Rp, respectively), and also extend beyond the transit-equivalent Roche lobe radius of the planet. These layers of the atmosphere have a large line broadening that is not compatible with being caused by the tidally locked rotation of the planet alone, and could arise from vertical winds or high-altitude jets in the evaporating atmosphere.
Presence and diversity of Chlamydiae bacteria in Spinturnix myoti, an ectoparasite of bats
Authors: Thiévent Kevin , Szentiványi Tamara , Aeby Sébastien , Glaizot Olivier , Christe Philippe , Greub Gilbert
Published: November 2020

Chlamydia spp. and Chlamydia-like organisms are able to infect vertebrates such as mammals, reptiles and birds, but also arthropods and protozoans. Since they have been detected in bats and bat feces, we expected Chlamydiae bacteria to also be present in the mite Spinturnix myoti, an ectoparasite of mouse-eared bats (Myotis spp.). The prevalence of Chlamydiales in 88 S. myoti was 57.95% and significantly depended on bat host species. In addition, the prevalence was significantly different between bat species living in sympatry or in allopatry. While there was uninterpretable sequencing for 16 samples, eight showed best BLAST hit identities lower than 92.5% and thus corresponded to new family-level lineages according to the established taxonomy cut-off. The four remaining sequences exhibited best BLAST hit identities ranging from 94.2 to 97.4% and were taxonomically assigned to three different family-level lineages, with two of them belonging to the Parachlamydiaceae, one to the Simkaniaceae, and one to the Chlamydiaceae. These results highlighted for the first time the presence of Chlamydia-like organisms and the possible zoonotic origin of Chlamydia sp. in S. myoti ectoparasites of bats, and therefore suggest that these ectoparasites may play a role in maintaining and/or transmitting members of the Chlamydiae phylum within Myotis spp. bat populations. Our results further highlight that the wide diversity of bacteria belonging to the Chlamydiae phylum is largely underestimated.
Diagnostik und Therapie des Makrophagenaktivierungssyndrom
Authors: Weller-Heinemann Frank
Published: November 2020

Das Makrophagenaktivierungssyndrom (MAS) gehört zu den Notfallsituationen in der Kinderrheumatologie. Die rasche Diagnose und adäquate Therapie sind wesentlich, um Schaden vom Patienten abzuwenden. In der vorliegenden Arbeit werden Diagnosekriterien und Therapieoptionen inklusive moderner Antizytokintherapien zusammenfassend dargestellt.
Frakturen der Röhrenknochen der Hand
Authors: Liodaki Eirini , Kalousis Konstantinos , Mailänder Peter , Stang Felix
Published: November 2020

Finger- und Mittelhandknochen (MHK)-Frakturen gehören zu den häufigsten Frakturen des menschlichen Körpers. Die frühzeitige Diagnose und Behandlung dieser Frakturen sind essenziell für ein gutes funktionelles Ergebnis der verletzten Hand. Wir berichten über die Symptomatik, Diagnostik, Klassifikation und über die Behandlung dieser Frakturen je nach Lokalisation und Typ.
Training a computer-aided polyp detection system to detect sessile serrated adenomas using public domain colonoscopy videos
Authors: Li Taibo , Glissen Brown Jeremy R. , Tsourides Kelovoulos , Mahmud Nadim , Cohen Jonah M. , Berzin Tyler M.
Published: November 2020

Background Colorectal cancer (CRC) is a major public health burden worldwide, and colonoscopy is the most commonly used CRC screening tool. Still, there is variability in adenoma detection rate (ADR) among endoscopists. Recent studies have reported improved ADR using deep learning models trained on videos curated largely from private in-house datasets. Few have focused on the detection of sessile serrated adenomas (SSAs), which are the most challenging target clinically.

Methods We identified 23 colonoscopy videos available in the public domain and for which pathology data were provided, totaling 390 minutes of footage. Expert endoscopists annotated segments of video with adenomatous polyps, from which we captured 509 polyp-positive and 6,875 polyp-free frames. Via data augmentation, we generated 15,270 adenomatous polyp-positive images, of which 2,310 were SSAs, and 20,625 polyp-negative images. We used the CNN AlexNet and fine-tuned its parameters using 90 % of the images, before testing its performance on the remaining 10 % of images unseen by the model.

Results We trained the model on 32,305 images and tested performance on 3,590 images with the same proportion of SSA, non-SSA polyp-positive, and polyp-negative images. The overall accuracy of the model was 0.86, with a sensitivity of 0.73 and a specificity of 0.96. Positive predictive value was 0.93 and negative predictive value was 0.96. The area under the curve was 0.94. SSAs were detected in 93 % of SSA-positive images.

Conclusions Using a relatively small set of publicly-available colonoscopy data, we obtained sizable training and validation sets of endoscopic images using data augmentation, and achieved an excellent performance in adenomatous polyp detection.
Rektumkarzinom – Robotic Setup, Port Placement, strukturierte OP-Schritte
Authors: Türler Andreas , Loriz Haug-Lambert , Schröder Tatjana , Cerasani Nicola
Published: November 2020

Die robotische tiefe anteriore Rektumresektion beim Rektumkarzinom findet zunehmend Verbreitung in Europa. Es ergeben sich sowohl onkologisch als auch funktionell potenzielle Vorteile gegenüber dem konventionellen laparoskopischen Zugang. Die neue Generation der Operationsroboter, insbesondere das Da-Vinci-Xi-System von Intuitive, erweitert die Möglichkeiten des robotischen Zuganges, insbesondere bei der Mobilisation der linken Kolonflexur. Dementsprechend kann die tiefe anteriore Resektion sicher, komplikationsarm und ohne Hybridunterstützung robotisch durchgeführt werden. In der vorliegenden Arbeit werden das Setup des Roboters, das Port Placement und die Operationsschritte bei der robotischen tiefen anterioren Resektion beschrieben. Hierbei werden sowohl die Besonderheiten des Da-Vinci-Xi- als auch des -X-Systems hervorgehoben. Potenzielle Vorteile gegenüber dem laparoskopischen Zugang durch eine bessere 3-dimensionale Visualisierung des Operationssitus durch eine Erhöhung der Bewegungsfreiheitsgrade und durch eine erhöhte Präzision der Instrumentenführung können zu verbesserten Resultaten der Rektumchirurgie führen. Bisher ist die Evidenz allerdings zu schwach, um die robotische tiefe anteriore Rektumresektion als Standardzugang beim Rektumkarzinom zu empfehlen.
Analysis of tumor-immune dynamics in a delayed dendritic cell therapy model
Authors: Dickman Lauren R. , Kuang Yang
Published: November 2020

We formulate a tumor-immune interaction model with a constant delay to capture the behavior following application of a dendritic cell therapy. The model is validated using experimental data from melanoma-induced mice. Through theoretical and numerical analyses, the model is shown to produce rich dynamics, such as a Hopf bifurcation and bistability. We provide thresholds for tumor existence and, in a special case, tumor elimination. Our work indicates a sensitivity in model outcomes to the immune response time. We provide a stability analysis for the high tumor equilibrium. For small delays in response, the tumor and immune system coexist at a low level. Large delays give rise to fatally high tumor levels. Our computational and theoretical work reveals that there exists an intermediate region of delay that generates complex oscillatory, even chaotic, behavior. The model then reflects uncertainty in treatment outcomes for varying initial tumor burdens, as well as tumor dormancy followed by uncontrolled growth to a lethal size, a phenomenon seen in vivo. Theoretical and computational analyses suggest efficacious treatments to use in conjunction with the dendritic cell vaccine. Additional analysis of a highly aggressive tumor additionally confirms the importance of representation with a time delay, as periodic solutions are strictly able to be generated when a delay is present.
High-dimensional nonlinear wave transitions and their mechanisms
Authors: Zhang Xue , Wang Lei , Liu Chong , Li Min , Zhao Yin-Chuan
Published: November 2020

In this paper, the dynamics of transformed nonlinear waves in the (2+1)-dimensional Ito equation are studied by virtue of the analysis of characteristic line and phase shift. First, the N-soliton solution is obtained via the Hirota bilinear method, from which the breath-wave solution is derived by changing values of wave numbers into complex forms. Then, the transition condition for the breath waves is obtained analytically. We show that the breath waves can be transformed into various nonlinear wave structures including the multi-peak soliton, M-shaped soliton, quasi-anti-dark soliton, three types of quasi-periodic waves, and W-shaped soliton. The correspondence of the phase diagram for such nonlinear waves on the wave number plane is presented. The gradient property of the transformed solution is discussed through the wave number ratio. We study the mechanism of wave formation by analyzing the nonlinear superposition between a solitary wave component and a periodic wave component with different phases. The locality and oscillation of transformed waves can also be explained by the superposition mechanism. Furthermore, the time-varying characteristics of high-dimensional transformed waves are investigated by analyzing the geometric properties (angle and distance) of two characteristic lines of waves, which do not exist in (1+1)-dimensional systems. Based on the high-order breath-wave solutions, the interactions between those transformed nonlinear waves are investigated, such as the completely elastic mode, semi-elastic mode, inelastic mode, and collision-free mode. We reveal that the diversity of transformed waves, time-varying property, and shape-changed collision mainly appear as a result of the difference of phase shifts of the solitary wave and periodic wave components. Such phase shifts come from the time evolution as well as the collisions. Finally, the dynamics of the double shape-changed collisions are presented.
Influence of Prandtl number on bifurcation and pattern variation of non-isothermal annular Poiseuille flow
Authors: Khan Arshan , Bera P.
Published: November 2020

The relative influence of momentum diffusivity and thermal diffusivity, in terms of the Prandtl number (Pr), on the finite-amplitude instability of a non-isothermal annular Poiseuille flow (NAPF) is analyzed. The limiting value of the growth of instabilities under nonlinear effects is studied by deriving a cubic Landau equation. Emphasis is given especially on studying the impact of the low Prandtl number and the curvature parameter (C) on the bifurcation and the pattern variation of the secondary flow for both axisymmetric and non-axisymmetric disturbances. The finite-amplitude analysis predicts that in contrast to NAPF of water or fluid with Pr ≥ O(1) where the flow is supercritically unstable, the NAPF of low Pr fluids, particularly liquid metals, has shown both supercritical and subcritical bifurcation in the vicinity as well as away from the critical point. The nonlinear interaction of different harmonics for the liquid metal predicts a lower heat transfer rate than those by the laminar flow model, whereas for a fluid with Pr > 2, it is the other way. The maximum heat transfer takes place for the considered minimum value of C. For fluids with low Pr, a probable lower critical Rayleigh number is obtained. The corresponding variation in neutral stability curves as a function of wavenumber reveals that the instability that is supercritical for some wavenumber may be subcritical or vice versa at other nearby wavenumbers. The structural feature of the pattern of the secondary flow under the linear theory differs significantly from those of the secondary flow under nonlinear theory away from the bifurcation point. This is a consequence of the intrinsic interaction of different harmonics that are responsible for the stabilizing or the destabilizing nature of different components in the disturbance kinetic energy balance.
Broadband electromagnetically induced transparency in metamaterials based on hybridization bandgap
Authors: Zang Taocheng , Chen Yongqiang , Ding Yaqiong , Sun Yong , Wu Quanying
Published: November 2020

We present a broadband electromagnetically induced transparency-like (EIT-like) effect in a microwave waveguide system by employing a bright meta-atom side-coupled to a linear chain of dark meta-atoms with a hybridization bandgap (HBG). We find that such a configuration can generate a wideband EIT response of up to 145 MHz, covering 23.7% of the central frequency. We also show that the EIT bandwidth can even extend to 211 MHz by further broadening the HBG while keeping the device volume unchanged. We emphasize that the EIT-like meta-molecules are subwavelength structures with only about one tenth of the operating wavelength. Our findings will be beneficial for realizing compact broadband slow light components in communication systems.
Doubly resonant SFG and DFG spectroscopies: An analytic model for data analysis including distorted and rotated vibronic levels. II. Applications
Authors: Busson Bertrand
Published: November 2020

The influence of vibration mode distortion and mode mixing in the vibronic structure of molecules on the doubly resonant sum (SFG) and difference frequency generation spectroscopies is systematically studied in several examples. These phenomena modify the spectral overlap function at the heart of the modeling of the doubly resonant processes. When the visible beam is tuned, under the Franck–Condon approximation, each vibration mode generates two main peaks corresponding to the resonance of the molecular electronic transition with the visible and SFG energies, together with higher order ones driven by the amplitudes of the vibronic displacements. For a single mode system, mode distortion modifies the positions of the main peaks and the excitations of the higher order ones. For a two-mode system, mode mixing induces in addition a deep change in the balance between the intensities of the mixed modes. It also changes the phases of the vibrations, which makes curve fitting difficult. For multimode systems, mode mixing may greatly enhance intensity of a poorly active mode. For all these reasons, it seems mandatory to take mode distortion and mode mixing into account for an accurate analysis of second-order nonlinear spectroscopic experimental data.
Similarity of capacitive radio-frequency discharges in nonlocal regimes
Authors: Fu Yangyang , Zheng Bocong , Zhang Peng , Fan Qi Hua , Verboncoeur John P. , Wang Xinxin
Published: November 2020

Similarity transformations are essential for correlating discharges at different scales, which are mostly utilized with local field or local energy approximations. In this work, we report the fully kinetic results from particle-in-cell/Monte Carlo collision simulations that unambiguously demonstrate the similarity of radio frequency (rf) discharges in nonlocal regimes where the electron energy relaxation length is much larger than the gap dimension. It is found that at a constant rf voltage amplitude, discharges will be similar if the gas pressure, inverse of gap distance, and rf driving frequency are all changed by the same scaling factor. The scaling relations of fundamental parameters are illustrated for rf discharges in the alpha-mode with secondary electron emission ignored, and the temporal electron kinetics are shown to have invariance in similar discharges. The results explicitly validate the scaling laws in nonlocal kinetic regimes, indicating promising application potentials of the similarity transformations across a wide range of kinetic regimes.
Toward probing of the local electron–phonon interaction in small-molecule organic semiconductors with Raman spectroscopy
Authors: Nuraliev Muzaffar K. , Parashchuk Olga D. , Tukachev Nikita V. , Repeev Yuri A. , Maslennikov Dmitry R. , Borshchev Oleg V. , Vainer Yuri G. , Paraschuk Dmitry Yu. , Sosorev Andrey Yu.
Published: November 2020

Electron–phonon interaction strongly affects and often limits charge transport in organic semiconductors (OSs). However, approaches to its experimental probing are still in their infancy. In this study, we probe the local electron–phonon interaction (quantified by the charge-transfer reorganization energy) in small-molecule OSs by means of Raman spectroscopy. Applying density functional theory calculations to four series of oligomeric OSs—polyenes, oligofurans, oligoacenes, and heteroacenes—we extend the previous evidence that the intense Raman vibrational modes considerably contribute to the reorganization energy in several molecules and molecular charge-transfer complexes, to a broader scope of OSs. The correlation between the contribution of the vibrational mode to the reorganization energy and its Raman intensity is especially prominent for the resonance conditions. The experimental Raman spectra obtained with various excitation wavelengths are in good agreement with the theoretical ones, indicating the reliability of our calculations. We also establish for the first time relations between the spectrally integrated Raman intensity, the reorganization energy, and the molecular polarizability for the resonance and off-resonance conditions. The results obtained are expected to facilitate the experimental studies of the electron–phonon interaction in OSs for an improved understanding of charge transport in these materials.
Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction
Authors: Szepieniec Mark S. , Greer James C.
Published: November 2020

One means for describing electron transport across single molecule tunnel junctions (MTJs) is to use density functional theory (DFT) in conjunction with a nonequilibrium Green’s function formalism. This description relies on interpreting solutions to the Kohn–Sham (KS) equations used to solve the DFT problem as quasiparticle (QP) states. Many practical DFT implementations suffer from electron self-interaction errors and an inability to treat charge image potentials for molecules near metal surfaces. For MTJs, the overall effect of these errors is typically manifested as an overestimation of electronic currents. Correcting KS energies for self-interaction and image potential errors results in MTJ current–voltage characteristics in close agreement with measured currents. An alternative transport approach foregoes a QP picture and solves for a many-electron wavefunction on the MTJ subject to open system boundary conditions. It is demonstrated that this many-electron method provides similar results to the corrected QP picture for electronic current. The analysis of these two distinct approaches is related through corrections to a junction’s electronic structure beyond the KS energies for the case of a benzene diamine molecule bonded between two gold electrodes.
Analysis of real-time spectral interference using a deep neural network to reconstruct multi-soliton dynamics in mode-locked lasers
Authors: Li Caiyun , He Jiangyong , He Ruijing , Liu Yange , Yue Yang , Liu Weiwei , Zhang Luhe , Zhu Longfei , Zhou Mengjie , Zhu Kaiyan , Wang Zhi
Published: November 2020

The dynamics of optical soliton molecules in ultrafast lasers can reveal the intrinsic self-organized characteristics of dissipative systems. The photonic time-stretch dispersive Fourier transformation (TS-DFT) technology provides an effective method to observe the internal motion of soliton molecules real time. However, the evolution of complex soliton molecular structures has not been reconstructed from TS-DFT data satisfactorily. We train a residual convolutional neural network (RCNN) with simulated TS-DFT data and validate it using arbitrarily generated TS-DFT data to retrieve the separation and relative phase of solitons in three- and six-soliton molecules. Then, we use RCNNs to analyze the experimental TS-DFT data of three-soliton molecules in a passive mode-locked laser. The solitons can exhibit different phase evolution processes and have compound vibration frequencies simultaneously. The phase evolutions exhibit behavior consistent with single-shot autocorrelation results. Compared with autocorrelation methods, the RCNN can obtain the actual phase difference and analyze soliton molecules comprising more solitons and almost equally spaced soliton pairs. This study provides an effective method for exploring complex soliton molecule dynamics.
Stochastic approach to entropy production in chemical chaos
Authors: Gaspard Pierre
Published: November 2020

Methods are presented to evaluate the entropy production rate in stochastic reactive systems. These methods are shown to be consistent with known results from nonequilibrium chemical thermodynamics. Moreover, it is proved that the time average of the entropy production rate can be decomposed into the contributions of the cycles obtained from the stoichiometric matrix in both stochastic processes and deterministic systems. These methods are applied to a complex reaction network constructed on the basis of Rössler’s reinjection principle and featuring chemical chaos.