bluuebunny/crossref_metadata_2025 huggingface dataset:
Puma, noxa, p53, and p63 differentially mediate stress pathway induced apoptosis
Authors: Wang Jun , Thomas Holly R. , Li Zhang , Yeo Nan Cher , Scott Hannah E. , Dang Nghi , Hossain Mohammed Iqbal , Andrabi Shaida A. , Parant John M.
Published: June 2021

Cellular stress can lead to several human disease pathologies due to aberrant cell death. The p53 family (tp53, tp63, and tp73) and downstream transcriptional apoptotic target genes (PUMA/BBC3 and NOXA/PMAIP1) have been implicated as mediators of stress signals. To evaluate the importance of key stress response components in vivo, we have generated zebrafish null alleles in puma, noxa, p53, p63, and p73. Utilizing these genetic mutants, we have deciphered that the apoptotic response to genotoxic stress requires p53 and puma, but not p63, p73, or noxa. We also identified a delayed secondary wave of genotoxic stress-induced apoptosis that is p53/puma independent. Contrary to genotoxic stress, ER stress-induced apoptosis requires p63 and puma, but not p53, p73, or noxa. Lastly, the oxidative stress-induced apoptotic response requires p63, and both noxa and puma. Our data also indicate that while the neural tube is poised for apoptosis due to genotoxic stress, the epidermis is poised for apoptosis due to ER and oxidative stress. These data indicate there are convergent as well as unique molecular pathways involved in the different stress responses. The commonality of puma in these stress pathways, and the lack of gross or tumorigenic phenotypes with puma loss suggest that a inhibitor of Puma may have therapeutic application. In addition, we have also generated a knockout of the negative regulator of p53, mdm2 to further evaluate the p53-induced apoptosis. Our data indicate that the p53 null allele completely rescues the mdm2 null lethality, while the puma null completely rescues the mdm2 null apoptosis but only partially rescues the phenotype. Indicating Puma is the key mediator of p53-dependent apoptosis. Interestingly the p53 homozygous null zebrafish develop tumors faster than the previously described p53 homozygous missense mutant zebrafish, suggesting the missense allele may be hypomorphic allele.
RAS-inhibiting biologics identify and probe druggable pockets including an SII-α3 allosteric site
Authors: Haza Katarzyna Z. , Martin Heather L. , Rao Ajinkya , Turner Amy L. , Saunders Sophie E. , Petersen Britta , Tiede Christian , Tipping Kevin , Tang Anna A. , Ajayi Modupe , Taylor Thomas , Harvey Maia , Fishwick Keri M. , Adams Thomas L. , Gaule Thembaninkosi G. , Trinh Chi H. , Johnson Matthew , Breeze Alexander L. , Edwards Thomas A. , McPherson Michael J. , Tomlinson Darren C.
Published: June 2021

RAS mutations are the most common oncogenic drivers across human cancers, but there remains a paucity of clinically-validated pharmacological inhibitors of RAS, as druggable pockets have proven difficult to identify. Here, we identify two RAS-binding Affimer proteins, K3 and K6, that inhibit nucleotide exchange and downstream signaling pathways with distinct isoform and mutant profiles. Affimer K6 binds in the SI/SII pocket, whilst Affimer K3 is a non-covalent inhibitor of the SII region that reveals a conformer of wild-type RAS with a large, druggable SII/α3 pocket. Competitive NanoBRET between the RAS-binding Affimers and known RAS binding small-molecules demonstrates the potential to use Affimers as tools to identify pharmacophores. This work highlights the potential of using biologics with small interface surfaces to select unseen, druggable conformations in conjunction with pharmacophore identification for hard-to-drug proteins.
Multifunctional antiperovskites driven by strong magnetostructural coupling
Authors: Singh Harish K. , Samathrakis Ilias , Fortunato Nuno M. , Zemen Jan , Shen Chen , Gutfleisch Oliver , Zhang Hongbin
Published: June 2021

Based on density functional theory calculations, we elucidated the origin of multifunctional properties for cubic antiperovskites with noncollinear magnetic ground states, which can be attributed to strong isotropic and anisotropic magnetostructural coupling. Of 54 stable magnetic antiperovskites M3XZ (M = Cr, Mn, Fe, Co, and Ni; X = selected elements from Li to Bi except for noble gases and 4f rare-earth metals; and Z = C and N), 14 are found to exhibit the Γ4g/Γ5g (i.e., characterized by irreducible representations) antiferromagnetic magnetic configurations driven by frustrated exchange coupling and strong magnetocrystalline anisotropy. Using the magnetic deformation as an effective proxy, the isotropic magnetostructural coupling is characterized, and it is observed that the paramagnetic state is critical to understand the experimentally observed negative thermal expansion and to predict the magnetocaloric performance. Moreover, the piezomagnetic and piezospintronic effects induced by biaxial strain are investigated. It is revealed that there is not a strong correlation between the induced magnetization and anomalous Hall conductivities by the imposed strain. Interestingly, the anomalous Hall/Nernst conductivities can be significantly tailored by the applied strain due to the fine-tuning of the Weyl points energies, leading to promising spintronic applications.
Publisher Correction: Fine scale infectious disease modeling using satellite‑derived data
Authors: Randhawa Nistara , Mailhot Hugo , Lang Duncan Temple , Martínez‑López Beatriz , Gilardi Kirsten , Mazet Jonna A. K.
Published: June 2021

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Spatio-temporal distribution patterns of Plutella xylostella (Lepidoptera: Plutellidae) in a fine-scale agricultural landscape based on geostatistical analysis
Authors: Li Jian-Yu , Chen Yan-Ting , Shi Meng-Zhu , Li Jian-Wei , Xu Rui-Bin , Pozsgai Gabor , You Min-Sheng
Published: June 2021

A detailed knowledge on the spatial distribution of pests is crucial for predicting population outbreaks or developing control strategies and sustainable management plans. The diamondback moth, Plutella xylostella, is one of the most destructive pests of cruciferous crops worldwide. Despite the abundant research on the species’s ecology, little is known about the spatio-temporal pattern of P. xylostella in an agricultural landscape. Therefore, in this study, the spatial distribution of P. xylostella was characterized to assess the effect of landscape elements in a fine-scale agricultural landscape by geostatistical analysis. The P. xylostella adults captured by pheromone-baited traps showed a seasonal pattern of population fluctuation from October 2015 to September 2017, with a marked peak in spring, suggesting that mild temperatures, 15–25 °C, are favorable for P. xylostella. Geostatistics (GS) correlograms fitted with spherical and Gaussian models showed an aggregated distribution in 21 of the 47 cases interpolation contour maps. This result highlighted that spatial distribution of P. xylostella was not limited to the Brassica vegetable field, but presence was the highest there. Nevertheless, population aggregations also showed a seasonal variation associated with the growing stage of host plants. GS model analysis showed higher abundances in cruciferous fields than in any other patches of the landscape, indicating a strong host plant dependency. We demonstrate that Brassica vegetables distribution and growth stage, have dominant impacts on the spatial distribution of P. xylostella in a fine-scale landscape. This work clarified the spatio-temporal dynamic and distribution patterns of P. xylostella in an agricultural landscape, and the distribution model developed by geostatistical analysis can provide a scientific basis for precise targeting and localized control of P. xylostella.
High resolution nanoscale chemical analysis of bitumen surface microstructures
Authors: Koyun Ayse N. , Zakel Julia , Kayser Sven , Stadler Hartmut , Keutsch Frank N. , Grothe Hinrich
Published: June 2021

Surface microstructures of bitumen are key sites in atmospheric photo-oxidation leading to changes in the mechanical properties and finally resulting in cracking and rutting of the material. Investigations at the nanoscale remain challenging. Conventional combination of optical microscopy and spectroscopy cannot resolve the submicrostructures due to the Abbe restriction. For the first time, we report here respective surface domains, namely catana, peri and para phases, correlated to distinct molecules using combinations of atomic force microscopy with infrared spectroscopy and with correlative time of flight—secondary ion mass spectrometry. Chemical heterogeneities on the surface lead to selective oxidation due to their varying susceptibility to photo-oxidation. It was found, that highly oxidized compounds, are preferentially situated in the para phase, which are mainly asphaltenes, emphasising their high oxidizability. This is an impressive example how chemical visualization allows elucidation of the submicrostructures and explains their response to reactive oxygen species from the atmosphere.
Assessment of risk factors responsible for rapid deterioration of lung function over a period of one year in patients with chronic obstructive pulmonary disease
Authors: Rehman Anees ur , Shah Shahid , Abbas Ghulam , Harun Sabariah Noor , Shakeel Sadia , Hussain Rabia , Hassali Mohamed Azmi Ahmad , Rasool Muhammad Fawad
Published: June 2021

Compromised lung function is a common feature of COPD patients, but certain factors increase the rate of lung function decline in COPD patients. The objective of the current study was to investigate the effect of different clinically important factors responsible for rapid deterioration of lung function quantified as ≥ 60 ml decline in FEV1 over a period of one year. COPD patients recruited from the chest clinic of Penang hospital were followed-up for one year from August 2018 to August 2019. Rapid deterioration of lung function was defined as greater than 60 ml/year decline in force expiratory volume in one second. Among 367 included patients 73.84% were male, with mean age 65.26 (9.6) years and % predicted FEV1 51.07 (11.84). 30.27% patients showed mean decline of ≥ 60 ml in FEV1. The regression analysis showed that current smoking relative risk (RR) = 2.38 (1.78–3.07), p < 0.001); GOLD Stage III& IV RR = 1.43 (1.27–1.97), p < 0.001); mMRC score 3 to 4 RR = 2.03 (1.74–2.70), p < 0.01); SGRQ-C score ≥ 10 points difference RR = 2.01 (1.58–2.73), p < 0.01); SGRQ-C symptoms Score ≥ 10 points difference RR = 1.48 (1.23–2.29), p < 0.001); 6MWT < 350 m RR = 2.29 (1.87–3.34), p < 0.01); ≥ 3 exacerbation in study year RR = 2.28 (1.58–2.42, p < 0.001); 8 or more hospital admission days (RR = 3.62 (2.66–4.20), p < 0.001); Charlson comorbidity index ≥ 3 RR = 3.18 (2.23–3.76), p < 0.01) and emphysema RR = 1.31 (1.15–1.79), p < 0.01) were significant risk factors for the rapid deterioration of lung function (FEV1 decline ≥ 60 ml). Among different factors CCI score ≥ 3, abrupt decline in health status, exacerbation frequency ≥ 3, hospital admission days ≥ 8 and emphysema were reported as risk factors for rapid deterioration of lung function.
Increasing selection gain and accuracy of harvest prediction models in Jatropha through genome-wide selection
Authors: dos Santos Adriano , Rodrigues Erina Vitório , Laviola Bruno Galvêas , Teodoro Larissa Pereira Ribeiro , Teodoro Paulo Eduardo , Bhering Leonardo Lopes
Published: June 2021

Genome-wide selection (GWS) has been becoming an essential tool in the genetic breeding of long-life species, as it increases the gain per time unit. This study had a hypothesis that GWS is a tool that can decrease the breeding cycle in Jatropha. Our objective was to compare GWS with phenotypic selection in terms of accuracy and efficiency over three harvests. Models were developed throughout the harvests to evaluate their applicability in predicting genetic values in later harvests. For this purpose, 386 individuals of the breeding population obtained from crossings between 42 parents were evaluated. The population was evaluated in random block design, with six replicates over three harvests. The genetic effects of markers were predicted in the population using 811 SNP's markers with call rate = 95% and minor allele frequency (MAF) > 4%. GWS enables gains of 108 to 346% over the phenotypic selection, with a 50% reduction in the selection cycle. This technique has potential for the Jatropha breeding since it allows the accurate obtaining of GEBV and higher efficiency compared to the phenotypic selection by reducing the time necessary to complete the selection cycle. In order to apply GWS in the first harvests, a large number of individuals in the breeding population are needed. In the case of few individuals in the population, it is recommended to perform a larger number of harvests.
Somatic inhibition by microscopic magnetic stimulation
Authors: Ye Hui , Barrett Lauryn
Published: June 2021

Electric currents can produce quick, reversible control of neural activity. Externally applied electric currents have been used in inhibiting certain ganglion cells in clinical practices. Via electromagnetic induction, a miniature-sized magnetic coil could provide focal stimulation to the ganglion neurons. Here we report that high-frequency stimulation with the miniature coil could reversibly block ganglion cell activity in marine mollusk Aplysia californica, regardless the firing frequency of the neurons, or concentration of potassium ions around the ganglion neurons. Presence of the ganglion sheath has minimal impact on the inhibitory effects of the coil. The inhibitory effect was local to the soma, and was sufficient in blocking the neuron’s functional output. Biophysical modeling confirmed that the miniature coil induced a sufficient electric field in the vicinity of the targeted soma. Using a multi-compartment model of Aplysia ganglion neuron, we found that the high-frequency magnetic stimuli altered the ion channel dynamics that were essential for the sustained firing of action potentials in the soma. Results from this study produces several critical insights to further developing the miniature coil technology for neural control by targeting ganglion cells. The miniature coil provides an interesting neural modulation strategy in clinical applications and laboratory research.
Estimating the incidence of cocaine use and mortality with music lyrics about cocaine
Authors: Hswen Yulin , Zhang Amanda , Brownstein John S.
Published: June 2021

In the United States, cocaine use and mortality have surged in the past 5 years. Considering cocaine’s reputation as a fashionable social drug, the rise of cocaine mentions in popular music may provide a signal of epidemiological trends of cocaine use. We characterized the relationship between mentions of cocaine in song lyrics and incidence of cocaine use and mortality in the US. Incidence of cocaine use from 2002 to 2017 was obtained from the National Survey on Drug Use and Health and cocaine overdose mortality rate from 2000 to 2017 was obtained from the Centers for Disease Control. Distributed lag models were fit using ordinary least squares on the first difference to identify associations between changes in cocaine lyric mentions and changes in incidence of cocaine use and mortality. A total of 5955 song lyrics with cocaine mentions were obtained from Lyrics.com. Cocaine mentions in song lyrics were stable from 2000 to 2010 then increased by 190% from 2010 to 2017. The first-order distributed lag model estimated that a 0.01 increase in mentions of cocaine in song lyrics is associated with an 11% increase in incidence of cocaine use within the same year and a 14% increase in cocaine mortality with a 2-year lag. Lag-times were confirmed with cross-correlation analyses and the association remained after accounting for street pricing of cocaine. Mentions of cocaine in song lyrics are associated with the rise of incidence of cocaine use and cocaine overdose mortality. Popular music trends are a potentially valuable tool for understanding cocaine epidemiology trends.
Auranofin prevents liver fibrosis by system Xc-mediated inhibition of NLRP3 inflammasome
Authors: Kim Hyun Young , Choi Young Jae , Kim Sang Kyum , Kim Hyunsung , Jun Dae Won , Yoon Kyungrok , Kim Nayoun , Hwang Jungwook , Kim Young-Mi , Lim Sung Chul , Kang Keon Wook
Published: June 2021

Demand for a cure of liver fibrosis is rising with its increasing morbidity and mortality. Therefore, it is an urgent issue to investigate its therapeutic candidates. Liver fibrosis progresses following ‘multi-hit’ processes involving hepatic stellate cells, macrophages, and hepatocytes. The NOD-like receptor protein 3 (NLRP3) inflammasome is emerging as a therapeutic target in liver fibrosis. Previous studies showed that the anti-rheumatic agent auranofin inhibits the NLRP3 inflammasome; thus, this study evaluates the antifibrotic effect of auranofin in vivo and explores the underlying molecular mechanism. The antifibrotic effect of auranofin is assessed in thioacetamide- and carbon tetrachloride-induced liver fibrosis models. Moreover, hepatic stellate cell (HSC), bone marrow-derived macrophage (BMDM), kupffer cell, and hepatocyte are used to examine the underlying mechanism of auranofin. Auranofin potently inhibits activation of the NLRP3 inflammasome in BMDM and kupffer cell. It also reduces the migration of HSC. The underlying molecular mechanism was inhibition of cystine-glutamate antiporter, systemXc. Auranofin inhibits systemXcactivity and instantly induced oxidative burst, which mediated inhibition of the NLRP3 inflammasome in macrophages and HSCs. Therefore, to the best of our knowledge, we propose the use of auranofin as an anti-liver fibrotic agent.
Analysis of sex-specific risk factors and clinical outcomes in COVID-19
Authors: Jun Tomi , Nirenberg Sharon , Weinberger Tziopora , Sharma Navya , Pujadas Elisabet , Cordon-Cardo Carlos , Kovatch Patricia , Huang Kuan-lin
Published: June 2021

Background

Sex has consistently been shown to affect COVID-19 mortality, but it remains unclear how each sex’s clinical outcome may be distinctively shaped by risk factors.

Methods

We studied a primary cohort of 4930 patients hospitalized with COVID-19 in a single healthcare system in New York City from the start of the pandemic till August 5, 2020, and a validation cohort of 1645 patients hospitalized with COVID-19 in the same healthcare system from August 5, 2020, to January 13, 2021.

Results

Here we show that male sex was independently associated with in-hospital mortality, intubation, and ICU care after adjusting for demographics and comorbidities. Using interaction analysis and sex-stratified models, we found that hypoxia interacted with sex to preferentially increase women’s mortality risk while obesity interacted with sex to preferentially increase women’s risk of intubation and intensive care in our primary cohort. In the validation cohort, we observed that male sex remained an independent risk factor for mortality, but sex-specific interactions were not replicated.

Conclusions

We conducted a comprehensive sex-stratified analysis of a large cohort of hospitalized COVID-19 patients, highlighting clinical factors that may contribute to sex differences in the outcome of COVID-19.
Delivery of novel coumarin–dihydropyrimidinone conjugates through mixed polymeric nanoparticles to potentiate therapeutic efficacy against triple-negative breast cancer
Authors: Ghosh Avijit , Upadhyay Priyanka , Sarker Sushmita , Das Shaswati , Bhattacharjee Mousumi , Bhattacharya Saurav , Ahir Manisha , Guria Subhajit , Gupta Payal , Chattopadhyay Sreya , Ghosh Swatilekha , Adhikari Susanta , Adhikary Arghya
Published: June 2021

Coumarin–dihydropyrimidinone conjugates (CDHPs) and their poly(lactic-co-glycolic acid) (PLGA)-PEG4000 mixed copolymer nanoparticles as excellent chemotherapeutic nanomedicine to control TNBC.
Oxygen- and bubble-generating polymersomes for tumor-targeted and enhanced photothermal–photodynamic combination therapy
Authors: Li Zhouru , Fan Fan , Ma Jingyuan , Yin Wenjiang , Zhu Dunwan , Zhang Linhua , Wang Zhenyuan
Published: June 2021

Oxygen- and bubble-generating polymersomes for enhanced PTT–PDT combination therapy.
A self-labeling protein based on the small ultra-red fluorescent protein, smURFP
Authors: Machado John-Hanson , Ting Richard , Lin John Y. , Rodriguez Erik A.
Published: June 2021

We developed a unique self-labeling protein based on the small Ultra-Red Fluorescent Protein and named the smURFP-tag. Biliverdin is fluorogenic, fluoresces when covalently attached, and quenches fluorescent cargo.
Correction: Cesium and iodine release from fluoride-based molten salt reactor fuel
Authors: Morelová N.
Published: June 2021

Correction for ‘Cesium and iodine release from fluoride-based molten salt reactor fuel’ by O. Beneš et al., Phys. Chem. Chem. Phys., 2021, 23, 9512–9523, DOI: 10.1039/D0CP05794K.
Early-stage particle fragmentation behavior of a commercial silica-supported metallocene catalyst
Authors: Zanoni Silvia , Nikolopoulos Nikolaos , Welle Alexandre , Vantomme Aurélien , Weckhuysen Bert M.
Published: June 2021

Olefin polymerization starts at the outer surface and at the macropores walls. Here fragmentation occurs by peeling off the catalyst in a layer-by-layer mode with, in ideal conditions, the simultaneous formation of bisection-type fractures across the catalyst inner domains.
Dietary exposure to copper sulphate compared to a copper oxide nanomaterial in rainbow trout: bioaccumulation with minimal physiological effects
Authors: Boyle David , Clark Nathaniel J. , Eynon Benjamin P. , Handy Richard D.
Published: June 2021

The dietary bioaccumulation potential of engineered nanomaterials (ENMs) remains poorly understood.
Carotenoids obtained from an ionic liquid-mediated process display anti-inflammatory response in the adipose tissue-liver axis
Authors: de Souza Mesquita Leonardo M. , Casagrande Breno P. , Santamarina Aline B. , Sertorio Marcela N. , de Souza Daniel Vitor , Mennitti Laís V. , Jucá Andrea , Jamar Giovana , Estadella Debora , Ribeiro Daniel Araki , Ventura Sónia P. M. , de Rosso Veridiana V. , Pisani Luciana P.
Published: June 2021

Ionic liquids (ILs) have been proposed as more efficient and sustainable solvents to replace volatile organic solvents (VOSs).
P-type cobaltite oxide spinels enable efficient electrocatalytic oxygen evolution reaction
Authors: Doppelbauer David , Aljabour Abdalaziz , Coskun Halime , Sun He , Gusenbauer Markus , Lumetzberger Julia , Primetzhofer Daniel , Faina Bogdan , Duchoslav Jiri , Kehrer Matthias , Stifter David , Groiss Heiko , Ney Verena , Ney Andreas , Stadler Philipp
Published: June 2021

Zinc cobaltite spinels show enhanced electrocatalytic activity for oxygen evolution. The spinels evolve O2 at Tafel slopes between 40.5 and 48 mV dec−1 and at overpotentials between 0.35 and 0.43 V at 10 mA cm−2. Their stability underlines their utility as 3d-metal anodes.
Organolead halide perovskites beyond solar cells: self-powered devices and the associated progress and challenges
Authors: Mathur Avi , Fan Hua , Maheshwari Vivek
Published: June 2021

Applications of self-driven optoelectronic devices based on a wide array of organolead halide perovskites.
A proton conductive hydrogen-bonded framework incorporating 18-crown-6-ether and dicarboxy-o-terphenyl moieties
Authors: Chen Xin , Takahashi Kiyonori , Kokado Kenta , Nakamura Takayoshi , Hisaki Ichiro
Published: June 2021

To date, proton-conducting organic crystalline materials based on crown ethers have rarely been investigated.
Synthesis and biological evaluation of selective phosphonate-bearing 1,2,3-triazole-linked sialyltransferase inhibitors
Authors: Dobie Christopher , Montgomery Andrew P. , Szabo Rémi , Yu Haibo , Skropeta Danielle
Published: June 2021

Key modifications of previous sialyltransferase inhibitors increased their activity against hST6Gal I and has further implications for synthetically accessible ST inhibitor design.
Metal–organic frameworks for chemical sensing devices
Authors: Olorunyomi Joseph F. , Geh Shu Teng , Caruso Rachel A. , Doherty Cara M.
Published: June 2021

An emerging trend in the application of metal–organic frameworks is to engineer mobile devices to possess chemical detecting capabilities for environmental monitoring, point-of-care testing, artificial intelligence, food security and defence.
Magnetic materials: a journey from finding north to an exciting printed future
Authors: Merazzo K. J. , Lima A. C. , Rincón-Iglesias M. , Fernandes L. C. , Pereira N. , Lanceros-Mendez S. , Martins P.
Published: June 2021

This review summarizes the main concepts, technologies and recent reports that allow interconnecting printing technologies with magnetoactive materials.
Correlative AFM and fluorescence imaging demonstrate nanoscale membrane remodeling and ring-like and tubular structure formation by septins
Authors: Vial Anthony , Taveneau Cyntia , Costa Luca , Chauvin Brieuc , Nasrallah Hussein , Godefroy Cédric , Dosset Patrice , Isambert Hervé , Ngo Kien Xuan , Mangenot Stéphanie , Levy Daniel , Bertin Aurélie , Milhiet Pierre-Emmanuel
Published: June 2021

Correlative high speed AFM and florescence microscopy to reveal membrane reshaping by septins.
Colloidal Zn3X2 (X = P, As) quantum dots with metal salts and their transformation into (InyZn1−y)3X2via cation-exchange reactions
Authors: Baek Seungmin , Ha Jin-Soo , Kim Sungwoo , Kim Sang-Wook
Published: June 2021

We fabricated (InyZn1−y)3X2 QDs from Zn3X2 QDs via a cationic exchange reaction.
Growth mechanism and atomic structure of group-IIA compound-promoted CVD-synthesized monolayer transition metal dichalcogenides
Authors: Li Shouheng , Wang Shanshan , Xu Tao , Zhang Hui , Tang Yuxiang , Liu Song , Jiang Tian , Zhou Shen , Cheng Haifeng
Published: June 2021

Group IIA compounds are disclosed as new promoters to facilitate the CVD growth of diverse TMDs monolayers. The growth mechanism and the anomalous atomic configurations of as-grown samples are systematically discussed.
Correction: Inverse heavy-atom effect in near infrared photoluminescent gold nanoclusters
Authors: Pramanik Goutam , Kvakova Klaudia , Thottappali Muhammed Arshad , Rais David , Pfleger Jiri , Greben Michael , El-Zoka Ayman , Bals Sara , Dracinsky Martin , Valenta Jan , Cigler Petr
Published: June 2021

Correction for ‘Inverse heavy-atom effect in near infrared photoluminescent gold nanoclusters’ by Goutam Pramanik et al., Nanoscale, 2021, DOI: 10.1039/d1nr02440j.
High-power graphene supercapacitors for the effective storage of regenerative energy during the braking and deceleration process in electric vehicles
Authors: Manoharan Sindhuja , Krishnamoorthy Karthikeyan , Sathyaseelan Arunprasath , Kim Sang-Jae
Published: June 2021

The practical applicability of a high-power graphene supercapacitor as an effective primary and auxiliary energy storage system for storing regenerative energy from the braking and deceleration process in electric vehicles (EVs) is studied.
Ionic liquids and plastic crystals utilising the oxazolidinium cation: the effect of ether functionality in the ring
Authors: Kang Colin S. M. , Yunis Ruhamah , Zhu Haijin , Doherty Cara M. , Hutt Oliver E. , Pringle Jennifer M.
Published: June 2021

The synthesis and characterisation of a series of new oxazolidinium-based salts shows that ether functionality in the ring can have beneficial impacts on properties including ionic conductivity.
Tracking the crystallization behavior of high-silica FAU during AEI-type zeolite synthesis using acid treated FAU-type zeolite
Authors: Sada Yuki , Chokkalingam Anand , Iyoki Kenta , Yoshioka Masato , Ishikawa Tomoya , Naraki Yusuke , Yanaba Yutaka , Yamada Hiroki , Ohara Koji , Sano Tsuneji , Okubo Tatsuya , Liu Zhendong , Wakihara Toru
Published: June 2021

A high-silica FAU was obtained during FAU-to-AEI interzeolite conversion using acid treated FAU.
Graphene–carbon 2D heterostructures with hierarchically-porous P,N-doped layered architecture for capacitive deionization
Authors: Guo Jingru , Xu Xingtao , Hill Jonathan P. , Wang Liping , Dang Jingjing , Kang Yunqing , Li Yuliang , Guan Weisheng , Yamauchi Yusuke
Published: June 2021

MOF nanoparticle-driven assembly on 2D nanosheets produces the graphene–carbon heterostructure with hierarchically-porous P,N-doped layered architecture.
Stereodivergent entry to β-branched β-trifluoromethyl α-amino acid derivatives by sequential catalytic asymmetric reactions
Authors: Corti Vasco , Riccioli Riccardo , Martinelli Ada , Sandri Sofia , Fochi Mariafrancesca , Bernardi Luca
Published: June 2021

A one-pot approach to β-branched β-trifluoromethyl α-amino acids, grounded on the reduction – ring opening of Erlenmeyer–Plöchl azlactones, and complementary to conventional catalytic asymmetric hydrogenation, is presented.
Dynamic parallel kinetic resolution of α-ferrocenyl cation initiated by chiral Brønsted acid catalyst
Authors: Toda Yasunori , Korenaga Toshinobu , Obayashi Ren , Kikuchi Jun , Terada Masahiro
Published: June 2021

The dynamic parallel kinetic resolution (DPKR) of an enantiomeric α-ferrocenyl cation using a chiral phosphate anion of an acid catalyst was accomplished by the combination of the PKR and the racemization through the formation of vinylferrocene.
Predicting phosphorescence energies and inferring wavefunction localization with machine learning
Authors: Sifain Andrew E. , Lystrom Levi , Messerly Richard A. , Smith Justin S. , Nebgen Benjamin , Barros Kipton , Tretiak Sergei , Lubbers Nicholas , Gifford Brendan J.
Published: June 2021

We address phosphorescence, a localized phenomenon, by building localization layers into a DNN model of singlet–triplet energy gaps. These layers improve model performance and simultaneously infer the location of spin excitations within molecules.
Desymmetrization of pibrentasvir for efficient prodrug synthesis
Authors: Voight Eric A. , Greszler Stephen N. , Hartung John , Ji Jianguo , Klix Russell C. , Randolph John T. , Shelat Bhadra H. , Waters Jan E. , DeGoey David A.
Published: June 2021

Horeau principle statistical amplification and solubility-driven selectivities allow C2-desymmetrization of pibrentasvir without typically required internal functionalization or steric proximity effects.
NIR-II cell endocytosis-activated fluorescent probes for in vivo high-contrast bioimaging diagnostics
Authors: He Yue , Wang Shangfeng , Yu Peng , Yan Kui , Ming Jiang , Yao Chenzhi , He Zuyang , El-Toni Ahmed Mohamed , Khan Aslam , Zhu Xinyan , Sun Caixia , Lei Zuhai , Zhang Fan
Published: June 2021

A Cell Endocytosis-Activated Fluorescent (CEAF) probe triggered by disaggregation and protonation is designed for high contrast in vivo bioimaging and diagnostics in the second near-infrared window (1000–1700 nm).
Pd/Cu-Catalyzed amide-enabled selectivity-reversed borocarbonylation of unactivated alkenes
Authors: Wu Fu-Peng , Wu Xiao-Feng
Published: June 2021

A selectivity-reversed borocarbonylation reaction has been developed with complete regioselectivity.
Highly efficient proton-assisted photocatalytic CO2 reduction over 3-mercaptopropionic acid-capped quantums dots
Authors: Nguyen Duc-Trung , Chouat Anis , Do Trong-On
Published: June 2021

Herein, we demonstrate that 3-mercaptopropionate capping agents on CdS quantum dot surfaces could serve as proton shutters and localize protons near the active sites towards efficient photocatalytic CO2 reduction.
Defect induced nitrogen reduction reaction of carbon nanomaterials
Authors: Lawrence Reen Maria , Unni Sreekuttan M.
Published: June 2021

Electrochemical reduction of nitrogen to ammonia is a greener alternative to the Haber–Bosch process. In this review, recent advancement on the defect induced carbon-based electrocatalyst for electroreduction of nitrogen molecule is discussed.
Carbonate formation lowers the electrocatalytic activity of perovskite oxides for water electrolysis
Authors: Baeumer Christoph , Liang Allen Yu-Lun , Trstenjak Urška , Lu Qiyang , Waser Rainer , Mefford J. Tyler , Gunkel Felix , Nemšák Slavomír , Chueh William C.
Published: June 2021

Electrocatalytic activity depends on surface properties and therefore changes on air-exposure. We show that clean LaNiO3 OER catalysts are more active than their air-exposed counterparts where surface carbonate groups block the nickel active sites.
Printed flexible thermoelectric materials and devices
Authors: Zang Jiaqing , Chen Jiayi , Chen Zhewei , Li Ya , Zhang Jiye , Song Tao , Sun Baoquan
Published: June 2021

Combined with printing technologies, thermoelectric materials receive considerable attention owing to their superiority in flexibility and mass production. this review focuses on printed flexible thermoelectric devices and its applications.
A small heterocyclic molecule as a multistate transistor: a quantum many-body approach
Authors: Ghosh Dibyajyoti , Senapati Parbati , Parida Prakash , Pati Swapan K.
Published: June 2021

Using the quantum master equation for many-body Hamiltonian, this study computationally investigates highly non-linear current–voltage characteristics such as negative differential conductance, and Coulomb blockade in a small molecular bridge.
TOI-674b: An oasis in the desert of exo-Neptunes transiting a nearby M dwarf
Authors: Murgas F. , Astudillo-Defru N. , Bonfils X. , Crossfield I. , Almenara J. M. , Livingston J. , Stassun K. G. , Korth J. , Orell-Miquel J. , Morello G. , Eastman J. D. , Lissauer J. J. , Kane S. R. , Morales F. Y. , Werner M. W. , Gorjian V. , Benneke B. , Dragomir D. , Matthews E. C. , Howell S. B. , Ciardi D. , Gonzales E. , Matson R. , Beichman C. , Schlieder J. , Collins K. A. , Collins K. I. , Jensen E. L. N. , Evans P. , Pozuelos F. J. , Gillon M. , Jehin E. , Barkaoui K. , Artigau E. , Bouchy F. , Charbonneau D. , Delfosse X. , Díaz R. F. , Doyon R. , Figueira P. , Forveille T. , Lovis C. , Melo C. , Gaisné G. , Pepe F. , Santos N. C. , Ségransan D. , Udry S. , Goeke R. F. , Levine A. M. , Quintana E. V. , Guerrero N. M. , Mireles I. , Caldwell D. A. , Tenenbaum P. , Brasseur C. E. , Ricker G. , Vanderspek R. , Latham D. W. , Seager S. , Winn J. , Jenkins J. M.
Published: June 2021

Context. The NASA mission TESS is currently doing an all-sky survey from space to detect transiting planets around bright stars. As part of the validation process, the most promising planet candidates need to be confirmed and characterized using follow-up observations.

Aims. In this article, our aim is to confirm the planetary nature of the transiting planet candidate TOI-674b using spectroscopic and photometric observations.

Methods. We use TESS, Spitzer, ground-based light curves, and HARPS spectrograph radial velocity measurements to establish the physical properties of the transiting exoplanet candidate TOI-674b. We perform a joint fit of the light curves and radial velocity time series to measure the mass, radius, and orbital parameters of the candidate.

Results. We confirm and characterize TOI-674b, a low-density super-Neptune transiting a nearby M dwarf. The host star (TIC 158588995, V = 14.2 mag, J = 10.3 mag) is characterized by its M2V spectral type with M⋆ = 0.420 ± 0.010 M⊙, R⋆ = 0.420 ± 0.013 R⊙, and Teff = 3514 ± 57 K; it is located at a distance d = 46.16 ± 0.03 pc. Combining the available transit light curves plus radial velocity measurements and jointly fitting a circular orbit model, we find an orbital period of 1.977143 ± 3 × 10−6 days, a planetary radius of 5.25 ± 0.17 R⊕, and a mass of 23.6 ± 3.3 M⊕ implying a mean density of ρp =0.91 ± 0.15 g cm−3. A non-circular orbit model fit delivers similar planetary mass and radius values within the uncertainties. Given the measured planetary radius and mass, TOI-674b is one of the largest and most massive super-Neptune class planets discovered around an M-type star to date. It is found in the Neptunian desert, and is a promising candidate for atmospheric characterization using the James Webb Space Telescope.
Technological scheme of the combined geothermal-hydrocarbon system for the production and storage of energy resources
Authors: Fyk Mykhailo I. , Biletskyi Volodymyr S. , Abbood Majid H. , Fyk Oleksandr I.
Published: June 2021

The complex researches of schemes of extraction and storage of hydrocarbons and geothermal energy are executed in the work. In particular, according to the location, logistics and nature of the processes of generation, transportation, evacuation, injection and local utilization of hydrocarbon and geothermal energy sources, the scheme is divided into subspecies of consumer regional order of electricity, hydrocarbon and chemical energy and hydrogen. It is shown that the tasks of extraction of natural or synthesized hydrocarbons, geothermal energy and subsequent transformation into the required form of commodity resource can be unified with the organization of circuit-combined technologies. At the same time, the developed technological scheme implements the concept of storage of the required amount of energy resources on the one hand and regulation of production capacity for consumption – on the other. The reduction of current energy costs for the implementation and operation of systems with updated functional systems for a total of 20–45%. It is proved that the selection of the scheme of unified extraction and storage energy systems in accordance with the projected order of energy and energy resources, due to the capabilities of productive reservoirs, leads to minimization of capital costs for their construction on a modular basis. Research of application of combined technologies of dual extraction-storage of heat carriers-hydrocarbons is a perspective direction of researches.
Deposits of the hydrocarbon raw materials of the Republic of Kazakhstan, where it is possible to introduce a microbiological method for stimulating the formation
Authors: Kuderinova Olga , Shmanov Makhambet , Filatiev Mykhailo
Published: June 2021

The article is devoted to the analysis and systematization of data on hydrocarbon deposits in the Republic of Kazakhstan, highlighting those aspects that will allow the use of this method. The microbiological method of exposure refers to the chemical methods of the tertiary stage of development of oil reservoirs. It has already proven its effectiveness in highly depleted, waterflooded formations with irregular, diffuse oil saturation. Its main advantages are its relative cheapness, it does not require additional equipment during injecting of the microorganisms into the reservoir, and for their nutrition, as a rule, food industry waste is used, and its implementation cannot cause harmful effects on the environment. Also, a fairly extensive database was compiled, according to which various classifications of the republic’s deposits were created.
Shifting consumers’ sustainable behavior in the hospitality industry
Authors: Arsawan I Wayan Edi , Koval Viktor , Suryantini Ni Putu Santi , Polyezhayev Yuriy
Published: June 2021

Although research on hotel booking intention has been carried out in the last decade, the research that reveals the role of hotel reservation information through online consumer reviews in the millennial generation is still very rare. This study aims to determine the factors of online consumer reviews that affect hotel booking intentions for the millennial generation in Bali, Indonesia. This study uses a quantitative approach by distributing questionnaires to 385 respondents through a non-probability sampling technique, namely purposive sampling. The data analysis technique of this research is a multiple linear regression analysis processed using the SPSS 25.0 program. The results reveal that usefulness, timeline, and comprehensiveness have a significant effect on hotel booking intentions. Meanwhile, the volume of online reviews, the positive valence of online reviews, and the negative valence of online reviews are not significant for hotel booking intentions. The research findings reveal the characteristics of the millennial generation which are in line with the theory of reason action that they have their views in making decisions. The research implications are discussed in the paper.
Analytical calculation of tube confined concrete elements with strengthened cores
Authors: Palyvoda Oleksandr , Yermolenko Dmytro , Andriichuk Oleksandr , Vaicekauskas Mindaugas , Dicmanis Intars
Published: June 2021

The approach to the formation of the analytical method of evaluation of the stress-strain state of complex rod bearing structural elements is considered in the paper. The prerequisites described cover all the fundamental features of deformation of the components in conditions of tube confined concrete with a strengthened core. This is confirmed by the results of our own experimental studies. The case of central axial compression is considered in detail. From the beginning of loading to destruction of a structural element, two fundamentally different stages of work are distinguished: in the beginning – elastic; closer to destruction – plastic. The method of variable elasticity parameters is used to describe the performance of concrete in the plastic stage. The mutual influence of components during deformation is revealed by solving the contact problem. The methodology was tested by comparing the results of our own experimental and theoretical results.
Features of structures and calculation of steel spiral-fold silos
Authors: Pichugin Sergei , Oksenenko Kateryna , Hajiyev Mukhlis , Sulewska Maria
Published: June 2021

The advantages of metal silos in comparison with reinforced concrete are given. Types of silos depending on a wall design are considered. The construction of steel spiral-fold silos and the method of forming a cylindrical body are considered. The general design of a spiral-fold silo is illustrated. Features of the folding lock, its geometry and location are described. The specifics of the construction of spiral-fold silo, which affects their stress-strain state, are analyzed. Listed two calculation schemes of silо depending on the complexity of input information for the computer. The standard documents which regulates the design of steel silo tanks on the territory of Ukraine are analyzed. The main loads and influences which are accepted at calculation of silos are listed. The basic formula of check of the general durability of a wall of a silo is resulted, the components of the formula are decrypted. The algorithm for calculating the spiral-folded silage is given.
Substantiation of the advanced training program “Social work with military personnel and military-social work in the context of sustainable development goals”
Authors: Trubavina Iryna , Medvid Mykhailo , Cwer Andrew M. , Petryshyn Ludmyla , Meshko Halyna
Published: June 2021

The article is devoted to the implementation of sustainable development goals in the training of social employees and military personnel engaged in military and social work. The purpose of the research is to develop a training program “Social work with military staff and military-social work”. There were used such research methods as comparative analysis, theoretical analysis, generalization, survey, modeling, synthesis. The result of the article is the developed program that consist of three modules. Among them there are such modules as “Digital tools for teaching social work”, “Theoretical foundations of social work with servicemen and their families”, and “Practice of social work with servicemen and their families in the community”. The program features are following: a training form and a set of approaches to its content. There are the program prerequisites for the study result implementation such as the mastering by teachers of the tools of media education, the distance technologies and their methods of use, and interaction of community specialists with military component in training. The prospects for further research are the development of specialization disciplines in the higher education institutions on the research issue. The scientific novelty consists of a set of scientific approaches in the program content developing, clarifying the essence of the “military and social work” concept and others.
Higher education institutions energy efficient methods of functional planning solution
Authors: Kovalska Gelena , Bulakh Irina , Didichenko Margaryta , Kozakova Olena , Chala Olena
Published: June 2021

The article determines that the priority factor of energy efficiency at the design stage is the optimal functional and planning solution of educational buildings; established architectural and planning techniques aimed at improving energy efficiency of higher education institutions, including compaction of educational institutions, clear zoning, implementation of compact architectural and planning solutions for educational buildings and structures, blocking in one or adjacent areas of several free economic cooperation with cooperative use of engineers increasing the number of storeys of buildings, the use of underground space and landscaping in the architectural and planning solution of buildings.
Research of the synthesis of radiant intensity indicatrix of multicomponent beam diode module
Authors: Yakovliev Ruslan , Shmelov Yurii , Petchenko Maryna , Honchar Serhii , Kovalskyi Vasyl
Published: June 2021

Widespread use of semiconductor radiation sources in optoelectronic devices for various purposes requires further study of the mechanisms of formation of photometric characteristics of the integrated device in the near illumination zone, where the law of inverted squares is violated. A mathematical model of the multicomponent beam-diode module is proposed. On its basis the analysis of influence of the parameters of separate beam sources on the deformation of the indicatrix of radiant intensity at transition from the far zone to the near one is carried out. It is shown that the determining parameter of the indicatrix change in longitude and polar distance is the distribution in the plane of the modulus of the product of the radiant intensity of a single diode on its polar radius vector. The displacement of the polar angle of the maximum of the vector of the diode radiant intensity is more significant for wide radiation patterns than for concentrated ones. For specific parameters of diodes and geometry of their location the suitability of the proposed model for a priori modeling of beam-diode modules is illustrated.
Determining the parameters of the trajectory of the bucket of mining quarries excavators
Authors: Tytiuk Valerii , Khandakji Kamal , Sivyakova Galina , Karabut Nadezhda , Chornyi Oleksii , Busher Victor
Published: June 2021

The bucket positioning of the excavator in three-dimensions (3-D) is the precondition of the robotic excavator starting automatized works. The electric excavator is one of the most widely used machinery in the mining industry, mainly due to its versatility and portability. Among the tasks performed by the excavator, there is a significant number of repetitive movements associated with moving the bucket to the unloading point and back to the face. Using automated functions to perform such repetitive tasks will not only significantly increase overall productivity, but also reduce energy consumption. This research is carried out to create a method of coordinate control of electric drives of the boom, dipper stick, and bucket of an electric excavator to perform accurate and efficient work. On the basis of the kinematic analysis of the excavator’s attachment system, the trajectory of the end of the working body can be determined from the point of view of the coordinated movement of the electric drives of the main mechanisms of the excavator. Thus, the complex algorithm of the excavator bucket 3-D position control can be carried out by coordinated control of the movement of three separate electric drives. This coordinate control algorithm was tested on the example of the EKG-8I excavator, and the results of the verification showed that this developed control method can satisfactorily perform the function of automatic control of the bucket position in three-dimensional space. Optimization of control will be further carried out based on the analysis of the energy efficiency of various possible trajectories.