bluuebunny/crossref_metadata_2025 huggingface dataset:
Meta-regression of randomized control trials with antithrombotics: weak correlation between net clinical benefit and all cause-mortality
Authors: Kilo Roubi , Laporte Silvy , Arab Rama , Mainbourg Sabine , Provencher Steeve , Grenet Guillaume , Bertoletti Laurent , Villeneuve Laurent , Cucherat Michel , Lega Jean-Christophe ,   META-EMBOL Group
Published: July 2021

This study aimed to explore the validity of the use of the net clinical benefit (NCB), i.e. the sum of major bleeding and thrombotic events, as a potential surrogate for all-cause mortality in clinical trials assessing antithrombotics. Published randomized controlled trials testing anticoagulants in the prevention or treatment of venous thromboembolism (VTE) and non-valvular atrial fibrillation (NVAF) were systematically reviewed. The validity of NCB as a surrogate endpoint was estimated by calculating the strength of correlation of determination (R2) and its 95% confidence interval (CI) between the relative risks of NCB and all-cause mortality. Amongst the 125 trials retrieved, the highest R2trial values were estimated for NVAF (R2trial = 0.41, 95% CI [0.03; 0.48]), and acute VTE (R2trial = 0.30, 95% CI [0.04; 0.84]). Conversely, the NCB did not correlate with all-cause mortality in prevention studies with medical (R2trial = 0.12, 95% CI [0.00; 0.36]), surgical (R2trial = 0.05, 95% CI [0.00; 0.23]), and cancer patients (R2trial = 0.006, 95% CI [0.00; 1.00]). A weak correlation between NCB and all cause-mortality was found in NVAF and acute VTE, whereas no correlation was observed in clinical situations where the mortality rate was low. Consequently, NCB should not be considered a surrogate outcome for all cause-mortality in anticoagulation trials.
Single-cell transcriptomic profile of human pulmonary artery endothelial cells in health and pulmonary arterial hypertension
Authors: Asosingh Kewal , Comhair Suzy , Mavrakis Lori , Xu Weiling , Horton Dean , Taylor Ian , Tkachenko Svyatoslav , Hu Bo , Erzurum Serpil
Published: July 2021

Pulmonary arterial hypertension (PAH) is an insidious disease characterized by severe remodeling of the pulmonary vasculature caused in part by pathologic changes of endothelial cell functions. Although heterogeneity of endothelial cells across various vascular beds is well known, the diversity among endothelial cells in the healthy pulmonary vascular bed and the pathologic diversity among pulmonary arterial endothelial cells (PAEC) in PAH is unknown and previously unexplored. Here single-cell RNA sequencing technology was used to decipher the cellular heterogeneity among PAEC in the human pulmonary arteries isolated from explanted lungs from three patients with PAH undergoing lung transplantation and three healthy donor lungs not utilized for transplantation. Datasets of 36,368 PAH individual endothelial cells and 36,086 healthy cells were analyzed using the SeqGeq bioinformatics program. Total population differential gene expression analyses identified 629 differentially expressed genes between PAH and controls. Gene Ontology and Canonical Ingenuity analysis revealed pathways that are known to be involved in pathogenesis, as well as unique new pathways. At the individual cell level, dimensionality reduction followed by density based clustering revealed the presence of eight unique PAEC clusters that were typified by proliferative, angiogenic or quiescent phenotypes. While control and PAH harbored many similar subgroups of endothelial cells, PAH had greater proportions of angiogenic and proliferative subsets. These findings identify that only specific subgroups of PAH PAEC have gene expression different than healthy PAEC, and suggest these subpopulations lead to the pathologic functions leading to remodeling.
A Cdk4/6-dependent phosphorylation gradient regulates the early to late G1 phase transition
Authors: Kaulich Manuel , Link Verena M. , Lapek John D. , Lee Yeon J. , Glass Christopher K. , Gonzalez David J. , Dowdy Steven F.
Published: July 2021

During early G1 phase, Rb is exclusively mono-phosphorylated by cyclin D:Cdk4/6, generating 14 different isoforms with specific binding patterns to E2Fs and other cellular protein targets. While mono-phosphorylated Rb is dispensable for early G1 phase progression, interfering with cyclin D:Cdk4/6 kinase activity prevents G1 phase progression, questioning the role of cyclin D:Cdk4/6 in Rb inactivation. To dissect the molecular functions of cyclin D:Cdk4/6 during cell cycle entry, we generated a single cell reporter for Cdk2 activation, RB inactivation and cell cycle entry by CRISPR/Cas9 tagging endogenous p27 with mCherry. Through single cell tracing of Cdk4i cells, we identified a time-sensitive early G1 phase specific Cdk4/6-dependent phosphorylation gradient that regulates cell cycle entry timing and resides between serum-sensing and cyclin E:Cdk2 activation. To reveal the substrate identity of the Cdk4/6 phosphorylation gradient, we performed whole proteomic and phospho-proteomic mass spectrometry, and identified 147 proteins and 82 phospho-peptides that significantly changed due to Cdk4 inhibition in early G1 phase. In summary, we identified novel (non-Rb) cyclin D:Cdk4/6 substrates that connects early G1 phase functions with cyclin E:Cdk2 activation and Rb inactivation by hyper-phosphorylation.
Dynamics of inhaled corticosteroid use are associated with asthma attacks
Authors: Lee Joy , Huvanandana Jacqueline , Foster Juliet M. , Reddel Helen K. , Abramson Michael J. , Thamrin Cindy , Hew Mark
Published: July 2021

Inhaled corticosteroids (ICS) suppress eosinophilic airway inflammation in asthma, but patients may not adhere to prescribed use. Mean adherence—averaging total doses taken over prescribed—fails to capture many aspects of adherence. Patients with difficult-to-treat asthma underwent electronic monitoring of ICS, with data collected over 50 days. These were used to calculate entropy (H) a measure of irregular inhaler use over this period, defined in terms of transitional probabilities between different levels of adherence, further partitioned into increasing (Hinc) or decreasing (Hdec) adherence. Mean adherence, time between actuations (Gapmax), and cumulative time- and dose-based variability (area-under-the-curve) were measured. Associations between adherence metrics and 6-month asthma status and attacks were assessed. Only H and Hdec were associated with poor baseline status and 6-month outcomes: H and Hdec correlated negatively with baseline quality of life (H:Spearman rS = − 0·330, p = 0·019, Hdec:rS = − 0·385, p = 0·006) and symptom control (H:rS = − 0·288, p = 0·041, Hdec: rS = − 0·351, p = 0·012). H was associated with subsequent asthma attacks requiring hospitalisation (Wilcoxon Z-statistic = − 2.34, p = 0·019), and Hdec with subsequent asthma attacks of other severities. Significant associations were maintained in multivariable analyses, except when adjusted for blood eosinophils. Entropy analysis may provide insight into adherence behavior, and guide assessment and improvement of adherence in uncontrolled asthma.
Choroidal shift in myopic eyes in the 10-year follow-up Beijing eye study
Authors: Jonas Jost B. , Yan Yan Ni , Zhang Qi , Jonas Rahul A. , Wang Ya Xing
Published: July 2021

The aim of the study was to assess longitudinal changes in the spatial relationship of the choroidal vasculature to retinal vasculature in myopic eyes. In the population-based longitudinal Beijing Eye Study in 2001/2011, we examined all highly myopic eyes with assessable fundus photographs and a randomized group of non-highly myopic. Using fundus photographs, we qualitatively assessed changes in the location of major choroidal vessels in relationship to retinal vessels. The study consisted of 85 highly myopic eyes (58 participants;age:64.8 ± 9.4 years) and 85 randomly selected non-highly myopic eyes. A choroidal shift in relationship to the retinal vessels was detected more often in the highly myopic group than the non-highly myopic group (47/85 (55%) vs 6/85 (7%); P < 0.001). In the highly myopic group, the choroidal vessel shift occurring on the disc-fovea line in 39 (44%) eyes, was similar to, or smaller than, the enlargement in gamma zone width in 26 (67%) eyes and in 11 (28%) eyes respectively. The choroidal vessel shift was larger (P = 0.002) in eyes without choroidal vessels in gamma zone than in eyes with large choroidal vessels in gamma zone. In 14 (17%) eyes, a localized centrifugal choroidal shift was observed in association with an increase in the stage of myopic maculopathy. The results suggest that highly myopic eyes show a change in the position of large choroidal vessels in relationship to retinal vessels, in association with development or enlargement of gamma zone and an increase in the stage of myopic maculopathy.
Methylene blue can act as an antidote to pesticide poisoning of bumble bee mitochondria
Authors: Syromyatnikov Mikhail , Nesterova Ekaterina , Smirnova Tatiana , Popov Vasily
Published: July 2021

The population of bumble bees and other pollinators has considerably declined worldwide, probably, due to the toxic effect of pesticides used in agriculture. Inexpensive and available antidotes can be one of the solutions for the problem of pesticide toxicity for pollinators. We studied the properties of the thiazine dye Methylene blue (MB) as an antidote against the toxic action of pesticides in the bumble bee mitochondria and found that MB stimulated mitochondrial respiration mediated by Complex I of the electron transport chain (ETC) and increased respiration of the mitochondria treated with mitochondria-targeted (chlorfenapyr, hydramethylnon, pyridaben, tolfenpyrad, and fenazaquin) and non-mitochondrial (deltamethrin, metribuzin, and penconazole) pesticides. MB also restored the mitochondrial membrane potential dissipated by the pesticides affecting the ETC. The mechanism of MB action is most probably related to its ability to shunt electron flow in the mitochondrial ETC.
Heat source free water floating carbon nanotube thermoelectric generators
Authors: Chiba Tomoyuki , Amma Yuki , Takashiri Masayuki
Published: July 2021

Thermoelectric generators (TEGs) produce electric power from environmental heat energy and are expected to play a key role in powering the Internet of things. However, they require a heat source to create a stable and irreversible temperature gradient. Overcoming these restrictions will allow the use of TEGs to proliferate. Therefore, we propose heat source-free water-floating carbon nanotube (CNT) TEGs. Output voltage and power are generated by the temperature gradient in the CNT films in which water pumping via capillary action leads to evaporation-induced cooling in selected areas. Furthermore, the output voltage and power increase when the films are exposed to sunlight and wind flow. These water-floating CNT TEGs demonstrate a pathway for developing wireless monitoring systems for water environments.
Ex vivo dendritic cell-based (DC) vaccine pulsed with a low dose of liposomal antigen and CpG-ODN improved PD-1 blockade immunotherapy
Authors: Yazdani Mona , Gholizadeh Zahra , Nikpoor Amin Reza , Mohamadian Roshan Nema , Jaafari Mahmoud Reza , Badiee Ali
Published: July 2021

Lack of pre-existing tumor infiltrated T cells resulting in resistance to programmed cell death protein 1 (PD-1) blockade therapies can be solved by combining with anti-cancer vaccines and CpG-ODN in increasing T cell expansion and infiltration. Therefore, we prepared an ex vivo dendritic cell-based (DC) vaccine pulsed with a low dose of either liposomal or non-liposomal gp100 antigen (2.8 µg) plus CpG-ODN (800 ng) formulations and evaluated its anti-tumor activity in combination with anti-PD-1 therapy. Our results showed a combination of liposomal peptide plus CpG-ODN pulsed DC with anti-PD-1 antibody was more efficacious, as evidenced by a significant increase in Teff/Treg TILs with a marked fourfold elevation of IFN-γ expression level in the tumor site of treated mice which reversed resistance to PD-1 blockade in a CD8 T cell-dependent manner. Furthermore, this combination also led to a remarkable tumor remission and prolonged survival rate in melanoma-bearing mice compared to non-liposomal peptide plus CpG-ODN or single-treated liposomal peptide formulations. Our results provide essential insights to devise combining regimens to improve the efficacy of immune checkpoint blockers even by a low dose of peptide and CpG-ODN.
Measuring global multi-scale place connectivity using geotagged social media data
Authors: Li Zhenlong , Huang Xiao , Ye Xinyue , Jiang Yuqin , Martin Yago , Ning Huan , Hodgson Michael E. , Li Xiaoming
Published: July 2021

Shaped by human movement, place connectivity is quantified by the strength of spatial interactions among locations. For decades, spatial scientists have researched place connectivity, applications, and metrics. The growing popularity of social media provides a new data stream where spatial social interaction measures are largely devoid of privacy issues, easily assessable, and harmonized. In this study, we introduced a global multi-scale place connectivity index (PCI) based on spatial interactions among places revealed by geotagged tweets as a spatiotemporal-continuous and easy-to-implement measurement. The multi-scale PCI, demonstrated at the US county level, exhibits a strong positive association with SafeGraph population movement records (10% penetration in the US population) and Facebook’s social connectedness index (SCI), a popular connectivity index based on social networks. We found that PCI has a strong boundary effect and that it generally follows the distance decay, although this force is weaker in more urbanized counties with a denser population. Our investigation further suggests that PCI has great potential in addressing real-world problems that require place connectivity knowledge, exemplified with two applications: (1) modeling the spatial spread of COVID-19 during the early stage of the pandemic and (2) modeling hurricane evacuation destination choice. The methodological and contextual knowledge of PCI, together with the open-sourced PCI datasets at various geographic levels, are expected to support research fields requiring knowledge in human spatial interactions.
Characterization of resistance and fitness cost of Descurainia sophia L. populations from Henan and Xinjiang, China
Authors: Li Dongzhi , Xie Lanfen , Zhang Pei , Liu Runqiang , Shi Mingwang , Mei Yu , Xu Li
Published: July 2021

Descurainia sophia L. is a notorious weed in winter wheat field and has serious resistance to tribenuron-methyl. Xinjiang is a main wheat production region in China with no information on D. sophia resistance to tribenuron-methyl. Here, resistance levels of D. sophia populations to tribenuron-methyl from Xinjiang and Henan were investigated. In addition, homozygous mutation subpopulations of high resistant D. sophia populations from Xinjiang and Henan were generated and then cross-resistance and fitness cost were determined. Results showed that 5 out of 31 populations from Xinjiang developed resistance to tribenuron-methyl, including two high resistant populations (X30 and X31). While 10 out of 11 populations from Henan showed resistance to tribenuron-methyl, including three high resistant populations (H5, H6 and H7). X30 and X31 shared the same mutation type of Pro197Thr in ALS1, while the mutation type of ALS1 in H5, H6 and H7 were Pro197Ser, Pro197His and Pro197Ala, respectively. The homozygous mutation subpopulations (SX30, SX31, SH5, SH6, SH7) showed cross-resistance to flucarbazone-sodium, bensulfuron methyl and flumetsulam. Under monoculture condition, relative growth rates of SX30, SX31 were higher than susceptible population (SX13), while that in SH5, SH6, SH7 were almost same with SX13. When mix planted with SX13, SX30 and SX31 displayed weaker competitiveness than SX13, while SH5, SH6, SH7 showed stronger competitiveness than SX13. The results suggested that D. sophia from Xinjiang had low resistance frequency to tribenuron-methyl and the high resistant populations had fitness costs.
Co-benefits of reducing PM2.5 and improving visibility by COVID-19 lockdown in Wuhan
Authors: Yao Liquan , Kong Shaofei , Zheng Huang , Chen Nan , Zhu Bo , Xu Ke , Cao Wenxiang , Zhang Ying , Zheng Mingming , Cheng Yi , Hu Yao , Zhang Zexuan , Yan Yingying , Liu Dantong , Zhao Tianliang , Bai Yongqing , Qi Shihua
Published: July 2021

The less improvement of ambient visibility suspects the government’s efforts on alleviating PM2.5pollution. The COVID-19 lockdown reduced PM2.5and increased visibility in Wuhan. Compared to pre-lockdown period, the PM2.5concentration decreased by 39.0 μg m−3, dominated by NH4NO3mass reduction (24.8 μg m−3) during lockdown period. The PM2.5threshold corresponding to visibility of 10 km (PTV10) varied in 54–175 μg m−3and an hourly PM2.5of 54 μg m−3was recommended to prevent haze occurrence. The lockdown measures elevated PTV10by 9–58 μg m−3as the decreases in PM2.5mass scattering efficiency and optical hygroscopicity. The visibility increased by 107%, resulted from NH4NO3extinction reduction. The NH4NO3mass reduction weakened its mutual promotion with aerosol water and increased PM2.5deliquescence humidity. Controlling TNO3(HNO3 + NO3−) was more effective to reduce PM2.5and improve visibility than NHx(NH3 + NH4+) unless the NHxreduction exceeded 11.7–17.5 μg m−3.
Theoretical study of the mechanism of the solvent dependency of ESIPT in HBT
Authors: Naka Keiji , Sato Hirofumi , Higashi Masahiro
Published: July 2021

DFT and TDDFT calculations demonstrated that the photochemical process in HBT is determined by how the HBT forms intermolecular hydrogen bonds with solvent molecules.
Evidence of band filling in PbS colloidal quantum dot square superstructures
Authors: Liu Liming , Septianto Ricky Dwi , Bisri Satria Zulkarnaen , Ishida Yasuhiro , Aida Takuzo , Iwasa Yoshihiro
Published: July 2021

Electric-double-layer transistor and spectroelectrochemical measurements reveal the filling of the degenerated conduction level of the PbS quantum dot square superstructures.
Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state
Authors: Xu Zhen , Climent Clàudia , Brown Christopher M. , Hean Duane , Bardeen Christopher J. , Casanova David , Wolf Michael O.
Published: July 2021

Sulfur lone pairs in bridged dimers enhance intersystem crossing and phosphorescence through orbital mixing and electrostatic screening.
In situ detection of heavy metal ions in sewage with screen-printed electrode-based portable electrochemical sensors
Authors: Bao Qiwen , Li Gang , Yang Zhengchun , Pan Peng , Liu Jun , Li Ruirui , Wei Jun , Hu Wei , Cheng Wenbo , Lin Ling
Published: July 2021

A portable electrochemical sensor equipped with a screen-printed chitosan/PANi–Bi nanoparticle@graphene oxide multi-walled carbon nanotube electrode for mercury and copper ion detection in aqueous solutions.
Application and research progress of phase change materials in biomedical field
Authors: Ma Kunlin , Zhang Xuelai , Ji Jun , Han Lu , Ding Xingjiang , Xie Wenhao
Published: July 2021

Application of phase change materials (PCMs) in biomedical field.
Mechanistic investigation of benzene esterification by K2CO3/TiO2: the catalytic role of the multifunctional interface
Authors: Meeprasert Jittima , Li Guanna , Pidko Evgeny A.
Published: July 2021

Defect sites on TiO2 surface promote the direct carboxylation of benzene. The addition of K2CO3 destabilizes key surface intermediates and facilitates product evolution and propogation of the catalytic cycles.
Crystal and electronic structure manipulation of Laves intermetallics for boosting hydrogen evolution reaction
Authors: Zhang Dong , Ji Shen-Jing , Suen Nian-Tzu
Published: July 2021

Laves intermetallics (RECo2 and RERu0.5Co1.5) were selected to demonstrate the influence of crystal and electronic structural factors, which are effective to lower the hydrogen overpotential from ErCo2 (η10 = 169 mV) to PrCo2 (η10 = 113 mV) and PrRu0.5Co1.5 (η10 = 29 mV).
A computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]helicene
Authors: Liu Yanli , Aranda Daniel , Santoro Fabrizio
Published: July 2021

We report a computational study on vibronic effects in the spectroscopy, photoinduced processes and decay back to the ground state of aza[7]helicene, a helicene with an unusually high fluorescence quantum yield (QY = 0.39).
Polariton induced conical intersection and berry phase
Authors: Farag Marwa H. , Mandal Arkajit , Huo Pengfei
Published: July 2021

We investigate the Polariton induced conical intersection (PICI) created from coupling a diatomic molecule with the quantized photon mode inside an optical cavity, and the corresponding Berry Phase effects.
The distinct effects of two imidazolium-based ionic liquids, [C4mim][OAc] and [C6mim][OAc], on the phase behaviours of DPPC
Authors: Hao Xiao-Lei , Guo Hao-Yue , Cao Bobo , Mo Guang , Li Zhi-Hong , Yu Zhi-Wu
Published: July 2021

[C6mim][OAc] was found to eliminate the pre-transition of dipalmitoylphosphatidylcholine (DPPC), markedly affect the main phase transition, and insert into the bilayer at gel state to form an interdigitated phase. Differently, [C4mim][OAc] could not.
The role of twisting in driving excited-state symmetry breaking and enhanced two-photon absorption in quadrupolar cationic pyridinium derivatives
Authors: Cesaretti Alessio , Spalletti Anna , Elisei Fausto , Foggi Paolo , Germani Raimondo , Fortuna Cosimo G. , Carlotti Benedetta
Published: July 2021

Excited-state twisting in quadrupolar pyridinium derivatives proved necessary to uncouple the donor (D) and acceptor (A+) groups, and reach a structurally, as well as electronically, symmetry broken intramolecular charge transfer (SB-ICT) state.
BaCoO3 monoclinic structure and chemical bonding analysis: hybrid DFT calculations
Authors: Zvejnieks Guntars , Zavickis Davis , Kotomin Eugene A. , Gryaznov Denis
Published: July 2021

Hybrid DFT calculations and group theoretical analysis uncover complex crystal structure and chemistry properties of BaCoO3.
On the origins of the mechanistic variants in the thermal reactions of Sx+ (x = 1–3) with benzene
Authors: Yu Mincheng , Ge Xin , Zhou Shaodong
Published: July 2021

The various transformations upon thermal interactions of the S+, S2+ and S3+ ions with benzene.
Super-electrophiles of tri- and tetra-anions stabilized by selected terminal groups and their role in binding noble gas atoms
Authors: Zhong Ming Min , Fang Hong , Deepika  , Jena Puru
Published: July 2021

Stabilization of multiply-charged clusters in the gas phase has been a topic of great interest not only because of their potential applications as weakly-coordinating anions, but also for their ability to promote unusual reactions.
Formation of dimethyl carbonateviadirect esterification of CO2with methanol on reduced or stoichiometric CeO2(111) and (110) surfaces
Authors: Jiang Jian , Marin Chris M. , Both Avinash Kumar , Cheung Chin Li , Li Lei , Zeng Xiao Cheng
Published: July 2021

A computational study has been performed on catalytic mechanisms underlying the formation of dimethy carbonate (DMC) from CO2and methanol on both stoichiometric and reduced CeO2(111) and (110) surfaces.
Rationalizing the effect of benzo-fusion at [a] and [b] positions of BODIPY on fluorescence yields
Authors: Xu Na , Xiao Yao , Ni Zhigang , Gai Lizhi , Zhou Zhikuan , Lu Hua
Published: July 2021

We have elucidated the origin of the large difference in fluorescence yields between benzo[a] and benzo[b] BODIPY derivatives.
Heterometallic [Cu–O–M]2+active sites for methane C–H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites
Authors: Adeyiga Olajumoke , Panthi Dipak , Odoh Samuel O.
Published: July 2021

Formation energies and mechanisms, autoreduction and methane C–H reactivities were obtained for [Cu–O–M]2+species (M = Ti–Cu, Zr–Mo and Ru–Ag) in mordenite with DFT. These reveal that [Cu2O]2+is best suited for MMC.
P-Doped CdS integrated with multiphasic MoSe2 nanosheets accomplish prominent photocatalytic activity for hydrogen evolution
Authors: Yang Xuanxuan , Yang Hong , Zhang Tiantian , Lou Yongbing , Chen Jinxi
Published: July 2021

The construction of P-doped CdS nanorods with multiphasic MoSe2 improves the separation and transfer efficiency of photogenerated carriers and apparently enhances the hydrogen production rate.
Inorganic nanotubes with permanent wall polarization as dual photo-reactors for wastewater treatment with simultaneous fuel production
Authors: Patra Sabyasachi , Schaming Delphine , Picot Pierre , Pignié Marie-Claire , Brubach Jean-Blaise , Sicard Lorette , Le Caër Sophie , Thill Antoine
Published: July 2021

Janus methyl imogolite nanotube (Imo-CH3) with a hydrophobic internal cavity and a hydrophilic external surface, and possessing a permanently polarized thin wall, has been shown to act as a dual photo-reactor for wastewater treatment with simultaneous fuel production.
Enhanced resistance to decay of imprinted nanopatterns in thin films by bare nanoparticles compared to polymer-grafted nanoparticles
Authors: Bhadauriya Sonal , Nallapaneni Asritha , Wang Xiaoteng , Zhang Jianan , Masud Ali , Bockstaller Michael R. , Al-Enizi Abdullah M. , Stafford Christopher M. , Douglas Jack F. , Karim Alamgir
Published: July 2021

Resistance to height decay of imprinted nanocomposite patterns: bare NPs > grafted NPs > neat PMMA.
Correction: A sandwich-type ECL immunosensor for the sensitive determination of CEA content based on red emission carbon quantum dots as luminophores
Authors: Hu Yuefang , Chen Yuxin , Tang Quan , Liu Hanfu
Published: July 2021

Correction for ‘A sandwich-type ECL immunosensor for the sensitive determination of CEA content based on red emission carbon quantum dots as luminophores’ by Yuefang Hu et al., New J. Chem., 2021, DOI: 10.1039/d1nj01002f.
Crystal capillary origami capsule with self-assembled nanostructures
Authors: Park Kwangseok , Kim Hyoungsoo
Published: July 2021

Crystal capillary origami: Plate-like salt crystallites grow and self-assemble to form a spherical capsule.
Generation of a quenched phosphonate activity-based probe for labelling the active KLK7 protease
Authors: Bisyris Evangelos , Zingkou Eleni , Kordopati Golfo G. , Matsoukas Minos , Magriotis Plato A. , Pampalakis Georgios , Sotiropoulou Georgia
Published: July 2021

A mixed alkyl aryl phosphonate qABP for KLK7 was developed where the internally-quenching system is realeased upon binding of the qABP to the active enzyme.
Graphdiyne based catalysts for energy applications
Authors: Wu Tong , Sun Mingzi , Huang Bolong
Published: July 2021

This review has comprehensively reviewed the graphdiyne-based catalysts for broad applications in electrochemical processes and energy storage devices, which will supply significant references for future research in this field.
Microcystis aeruginosa removal by the combination of ultrasound and TiO2/biochar
Authors: Wang JuanJuan , Li Wenshu , Wu Xiaoge
Published: July 2021

Ultrasound irradiation was combined with TiO2/biochar (TiO2/BC) at relatively low dosage to promote the coagulation of Microcystis aeruginosa.
Copper oxide integrated perylene diimide self-assembled graphitic pencil for robust non-enzymatic dopamine detection
Authors: Amara Umay , Riaz Sara , Mahmood Khalid , Akhtar Naeem , Nasir Muhammad , Hayat Akhtar , Khalid Muhammad , Yaqub Muhammad , Nawaz Mian Hasnain
Published: July 2021

Exploring a robust, extremely sensitive, cost-effective and reliable assay platform for the precise analysis of dopamine (DA) has become a big challenge predominantly at the clinical level.
Flow synthesis kinetics for lomustine, an anti-cancer active pharmaceutical ingredient
Authors: Diab Samir , Raiyat Mateen , Gerogiorgis Dimitrios I.
Published: July 2021

An original reaction mechanism and kinetic parameter estimation has been achieved for lomustine, an anti-cancer active pharmaceutical ingredient (API).
Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution
Authors: Wieder Marcus , Fass Josh , Chodera John D.
Published: July 2021

We show how alchemical free energies can be calculated with QML potentials to identify deficiencies in RRHO approximations for computing tautomeric free energies, and how these potentials can be learned from experiment to improve prediction accuracy.
Acid-catalysed liquid-to-solid transitioning of arylazoisoxazole photoswitches
Authors: Kortekaas Luuk , Simke Julian , Arndt Niklas B. , Böckmann Marcus , Doltsinis Nikos L. , Ravoo Bart Jan
Published: July 2021

Molecular photoswitches are versatile components for materials with bistable and photoreversible properties. Here, we enrich the functionality of the arylazoisoxazole molecular switch by analyzing its photoresponsive protonated Z- and E-isomers.
Dissipative operation of pH-responsive DNA-based nanodevices
Authors: Mariottini Davide , Del Giudice Daniele , Ercolani Gianfranco , Di Stefano Stefano , Ricci Francesco
Published: July 2021

We demonstrate here the use of 2-(4-chlorophenyl)-2-cyanopropanoic acid (CPA) and nitroacetic acid (NAA) as convenient chemical fuels to drive the dissipative operation of DNA-based nanodevices.
The role of complementary shape in protein dimerization
Authors: Gao Fengyi , Glaser Jens , Glotzer Sharon C.
Published: July 2021

Shape alone guides colloidal nanoparticles to form complex assemblies, and in some cases can define interfaces in biomolecular complexes.
Glucose oxidase and Fe3O4/TiO2/Ag3PO4 co-embedded biomimetic mineralization hydrogels as controllable ROS generators for accelerating diabetic wound healing
Authors: Huang Tingting , Yuan Bolei , Jiang Wei , Ding Yi , Jiang Lin , Ren Hui , Tang Jun
Published: July 2021

The hyperglycemic environment and the presence of bacterial infections delay the healing of diabetic wounds.
Diketopyrrolopyrrole-based single molecules in photovoltaic technologies
Authors: Molina Desiré , Álvaro-Martins Maria João , Sastre-Santos Ángela
Published: July 2021

Diketopyrrolopyrroles stand out due to their chemical and optoelectronic properties. Diketopyrrolopyrrole-single molecules applied in organic, dye-sensitized and perovskite solar cells are presented to give clues for future molecular optimizations.
Realizing a colorful polymer solar cell with high color purityviaa metal alloy-dielectric–metal alloy electrode
Authors: Biring Sajal , Akbar Abdul Khalik , Luo Dian , Lin Yi-Nan , Dalapati Goutam Kumar , Liu Shun-Wei
Published: July 2021

Cost-effective and highly efficient polymer solar cells integrated with Fabry–Perot electrodes have been demonstrated successfully for harvesting solar energy, offering vast aesthetics achieved by generating various hues.
On the quality of service of next generation green networks
Authors: Al‐Nedawe Basman M. , Alhumaima Raad S. , Ali Wisam Hasan
Published: July 2021

Green technology will emerge in the coming generation and offer power saving and environment‐friendly communication networks. This study discusses the trade‐offs that are concurrent with enabling the green evolution. In addition to the well‐known network's quality of service metrics such as channel capacity, energy efficiency and spectral efficiency, this study mathematically evaluates new green‐correlated metrics, defined by economic efficiency, environmental efficiency and cost efficiency. The latter are based on new suggested parameters/factors that are necessary to be counted in the future green architectures, such as CO2 savings, deployment cost, initial cost, required area, job offerings, capital expenses, operational expenses and maintenance. Not to mention the standard network parameters, represented by transmitted power, received power, consumed power, bandwidth and delay. This study also shows that green‐oriented networks may have a relatively high initial cost but may cost less in cloud networks. Hence, directly shifting traditional networks to green networks requires investigation. The proposed models can assist network providers and investors to judge upon when and where the green energy source can be utilised. Moreover, these models support the designing and planning of futuristic networks based on knowing the interrelationship amongst the evaluated metrics and their influencing factors.
Beat‐less algorithm based on dual‐frequency compensation in railway traction applications
Authors: Shen Lailai , Chen Jie , Kuang Yang , Qiu Ruichang , Zhou Dao , Wu Chao , Liu Zhigang
Published: July 2021

The beat phenomenon can be a critical issue in railway traction applications. This paper proposes a dual‐frequency compensation (DFC) method for the beat‐less algorithm to shift the spectrum of the beat voltages to a higher‐frequency region. Two variables for frequency compensation are derived by mathematical calculations based on the single‐frequency compensation (SFC) method. The applicability and superiority of the DFC method are analyzed. It is proposed that the DFC method can be a transition between the modulation index compensation (MIC) method and the SFC method, so the beat phenomenon can be greatly suppressed in the full speed range. The implementation of the DFC method is proposed to guide how to generate the two variables. The experimental verification is carried out on the StarSim hardware‐in‐loop platform, and the results demonstrate that the DFC method is more effective compared with the SFC method for beat phenomenon suppression. It also shows the modulation index with the DFC method is higher than that with the MIC method.
Kinematical asymmetry in the dwarf irregular galaxy WLM and a perturbed halo potential
Authors: Khademi M. , Yang Y. , Hammer F. , Nasiri S.
Published: July 2021

WLM is a dwarf irregular that is seen almost edge-on that has prompted a number of kinematical studies investigating its rotation curve and its dark matter content. In this paper, we investigate the origin of the strong asymmetry of the rotation curve, which shows a significant discrepancy between the approaching and the receding side. We first examine whether an m = 1 perturbation (lopsidedness) in the halo potential could be a mechanism creating such kinematical asymmetry. To do so, we fit a theoretical rotational velocity associated with an m = 1 perturbation in the halo potential model to the observed data via a χ−squared minimization method. We show that a lopsided halo potential model can explain the asymmetry in the kinematic data reasonably well. We then verify that the kinematical classification of WLM shows that its velocity field is significantly perturbed due to both its asymmetrical rotation curve and also its peculiar velocity dispersion map. In addition, based on a kinemetry analysis, we find that it is possible for WLM to lie in the transition region, where the disk and merger coexist. In conclusion, it appears that the rotation curve of WLM diverges significantly from that of an ideal rotating disk, which may significantly affect investigations of its dark matter content.
Geodynamic features of the Black Sea-South Caspian megadepression evolution in the Meso-Cenozoic time
Authors: Pogorelova E.Yu.
Published: July 2021

The Black Sea-South Caspian megadepression is a vast region includes large geological structures developed during the Meso-Cenozoic time and have both a single development history and a different one. Based on the chemistry of volcanic rocks and seismic data, to determine the genesis of the geological structures that make up the Black Sea-South Caspian megadepression, its evolution and the presence of minerals an attempt was made. Large modern geostructural elements, such as the Riony, Kura, West Turkmenian, Black Sea and South Caspian depressions, which are part of the megadepression, have united into a single whole as a result of processes taking place on the margin Tethys Ocean. Based on the analysis of volcanic rocks buried under Cenozoic sediments, the picture of the ancient ocean margin development and its subsequent history were modeled. Favorable conditions for the generation and accumulation of hydrocarbons, formed as a result of all processes, led to the fact the entire Black Sea-South Caspian megadepression has a huge reserve of these minerals.
Experience in setting environmental priorities of the regional scheme of strategic planning of Primorsky region
Authors: Bocharnikov V.N. , Egidarev E.G. , Lindberg I.V.
Published: July 2021

The authors discuss the need for implementing scientific expertise related to the conservation of biodiversity, key ecosystems, and high conservation value areas in order to mitigate the consequences of the anthropogenic impact in the region. In the example of the Primorsky region, the authors considered the possibilities of conducting an effective environmental policy in conditions of the Government’s declared commitment to maintaining a favorable investment climate. Based on GIS technologies, environmental zoning is conducted and discussed by authors, anthropogenic changes in geosystems of the Primorsky region are shown, main types of socio-economic systems of the Primorsky region are briefly characterized.
Application of the vegetation index to urban planning
Authors: Bondarenko Nikolay , Lyubimova Tatyana , Reshetnikova Yulya
Published: July 2021

This article contains data on the change in the NDVI (Normalized Difference Vegetation Index) over a 10 year period from 2009 to 2019 obtained for identification of terrestrial vegetation using satellite images of high spatial resolution in the territory of the Novorossiysk agglomeration. The degree of degradation of the vegetation within the urban agglomeration and surrounding areas has shown the complexity of the overall structure due to finer gradations. Areas with oppressed vegetation connected both with the state of vegetation in this season of the year, and with the increase in the proportion of artificial objects were identified. Some special features of revegetation with due consideration of climate pattern are provided. The vegetation index data can serve as a source of information on the intensity of tree and shrub vegetation for making correct decisions regarding the development of modern urban environment.
Neural network modeling of tourism development as a factor of sustainable economic growth in Russian regions
Authors: Letiagina Elena , Perova Valentina , Gutko Aleksander , Kutasin Aleksander
Published: July 2021

The features of the development of the tourism sector in the regions of the Russian Federation, which have an impact on the socio-economic development of the country, have been investigated. Analysis of the current state of the tourism sector, classified as the main types of economic activity, is relevant and important for increasing the competitiveness of the regions of the Russian Federation and ensuring the economic security of the state. The study is aimed to model and analyze tourist cluster formations in Russia. The study of tourist activity in the regions of Russia based on the indicators of the database of the Federal State Statistics Service was carried out using a new promising approach - cluster analysis using the scientific and methodological apparatus of artificial neural networks. The distribution of Russian regions into five tourist clusters has been obtained as a result of clustering multidimensional data using neural networks - self-organizing Kohonen maps, which are focused on self-study, and modern information technologies. In neural network modeling, the six-dimensional space of tourism development indicators was mapped, taking into account the topology, into a two-dimensional space, which made it possible to visualize the results of grouping regions by tourist clusters. The features of the development of the tourism sector in the regions of the Russian Federation have been revealed by the totality of the considered indicators The obtained results state that there is a strong variation in the number of regions by tourist clusters and the ametric nature of the development of tourist activity in the regions of Russia. The results of the study are of practical significance for the strategic planning of the tourism sector development, which ensures the development of domestic and inbound tourism. Analysis of the functioning of the tourism sector in the regions of the Russian Federation allows concluding the necessity to take a set of measures to stimulate effective investment activity in a number of tourism clusters, harmonizing the strategies of the state and business, which will contribute to the renewal and competitiveness of this type of economic activity.
Rational use of natural resources and provision of the population with the necessary food resources
Authors: Koryakina N.А. , Pomozova V.А. , Kiseleva T.F. , Frolova N.А. , Shkrabtak N.V.
Published: July 2021

Forest natural resources are classified as renewable biological resources. The forests of Russia are a unique ecological system that makes up about 25% of all forest resources of the planet. The main product produced in the exploitation of forests is, of course, timber. But in addition to wood, they also have a variety of non-wood (side) resources: berries, forest mushrooms, nuts, fruits, medicinal herbs, etc., which have enormous social and economic value. The article provides an overview of the food forest resources of the Far Eastern region and the formation of demand factors for products made on the basis of wild plant raw materials. The development in the Far East of the sphere of harvesting and processing of wild-growing food resources is one of the promising areas in the rational use of natural resources, which, in turn, will serve as an incentive for the development of new areas in related industries: food, processing, pharmaceutical industry and agro-industrial production.
Differentiated welding deposit of soiling parts according to abrasive wear map
Authors: Myalenko Viktor , Sankina Olga
Published: July 2021

The paper proposes the use of maps of the expected abrasive wear of the friction surface of a soil-cutting part, which characterize the wear intensity at various points of the friction surface during its movement in the soil environment. The importance of this work is caused by changes in modern technologies for the cultivation of agricultural crops, requiring changes in the geometric shapes of soil-cutting parts with the need to predict their service life. A study of the physical and mechanical properties and structure of the hardened layer was carried out using gray cast iron. Gray cast iron was preliminarily subjected to heat treatment, which made it possible to increase the tensile strength up to 200 … 250 MPa and hardness up to HRC 50 … 55. To increase the wear resistance of soil-cutting parts operating in an abrasive environment, hardening was carried out by the electric spark method using gray cast iron, previously subjected to heat treatment. The microstructure of the deposited layer became pearlite-ledeburite without graphite precipitation. Electro-spark deposition made it possible to form a wear-resistant layer in several passes, while the structure of the cast iron and the base did not undergo any changes. No increase in grain size was observed in the deposited layer, which favorably affects its properties. The hardness of the deposited layer was higher (4800 … 5000 MPa) than that of the base metal (2300 … 2400 MPa), no softening of the base was observed. According to the test results of hardened products, heat-treated gray cast iron can be recommended for use as a material for hardening, since the thickness of the coating does not lead to changes in the initial geometric dimensions of the soil-cutting tool using differentiated surfacing using abrasive wear maps.
Research of the innovative development of the Russian Federation regions and its impact on the eco-friendliness of the economy based on neural network cluster analysis for the purpose of economic security
Authors: Yashin Sergey , Trifonov Yuriy , Sochkov Andrey , Borisov Sergey , Solovyev Aleksander
Published: July 2021

This article is devoted to the assessment of innovative development of the Russian Federation regions using self-organizing Kohonen maps. The relevance of this paper is due to the need to develop various criteria for making decisions on state support for regions, the use of which will allow to conduct a comprehensive assessment of regional development. Its findings should serve as a reliable, high-quality source of information about the feasibility and type of support for a particular region. The study provides a justification for a set of indicators that are used in conducting cluster analysis. The methodology developed by the authors provides an opportunity to divide the regions into clusters, conduct their quantitative and qualitative analysis, and further predict the key indicators of the regions based on their belonging to different clusters. All this allows to study regional innovative development in dynamics. The authors draw a conclusion about the uneven innovative development of the Russian regions and the ambiguity of connections between the indicators of the share of organizations engaged in technological innovations and the degree of environmental friendliness of the economy. The findings of this study will be useful to public authorities when making decisions on the allocation of budgetary funds for the development of territories.
Digital solutions for municipal differentiation of sustainable development in the subject of Russia
Authors: Sidorov Alexander , Vasilieva Darya , Kholopov Yuriy , Tsekoeva Fatima
Published: July 2021

Using digital technology the municipal differentiation of sustainable development of the subject of Russia - the Samara region - was investigated. The rating of municipal districts according to the digital data of environmental sustainability was compiled. The most favorable environmental environment was characterized by the districts geographically located on the periphery of the region regardless of natural and climatic conditions. Environmental risks and threats to sustainable development developed in the municipal territories adjacent to large urban agglomerations. The authors analyzed the medium-term strategies for sustainable development of the region's municipalities. These documents revealed a significant difference in the number of environmental objectives, which sometimes do not coincide with the real situation. A typology of districts by the number of planned environmental sustainability programs was compiled. In order to reduce municipal differentiation, it was proposed to implement the provisions of state federal, regional and municipal programs of sustainable development in the corresponding territories, taking into account municipal characteristics.
Information security of territorial stability
Authors: Nazarov Anton , Nazarov Dmitry , Kovtun Denis
Published: July 2021

As a result of the spread of malicious information and spam in the Network, unauthorized access, disclosure, distortion, modification, destruction of both personal data of an individual user and digital data that make up the infrastructure of an entire state are possible. Therefore, ensuring information security is today one of the most important tasks of a society that seeks to preserve the current state of its territory of residence in the conditions of various external influences. Within the framework of information protection, a set of measures is implemented to ensure the security of data while maintaining their availability, confidentiality and integrity. The article deals with the problems of ensuring information security in the context of the transition to the digital economy. The article describes the main challenges and threats to databases in the form of unauthorized use, distortion, modification, and destruction of information. The directions and tools for preserving and protecting information posted on digital resources are defined.