bluuebunny/crossref_metadata_2025 huggingface dataset:
Synthesis, structure anatomy, and catalytic properties of Ag14Cu2 nanoclusters co-protected by alkynyl and phosphine ligands
Authors: Shen Quanli , Cong Xuzi , Chen Leyi , Wang Lei , Liu Yonggang , Wang Likai , Tang Zhenghua
Published: October 2023

We report the synthesis and structure anatomy of a novel alkynyl-protected Ag14Cu2 nanocluster, which demonstrated excellent catalytic performance toward CO2 electroreduction and reduction of 4-nitrophenol.
Synthesis of a diruthenium μ-η4-α-diimine complex via dehydrogenative coupling of cyclic amines and its role in dehydrogenative oxidation of pyrrolidine
Authors: Takao Toshiro , Shimogawa Ryuichi , Fujita Ryosuke , Egawa Shu
Published: October 2023

A diruthenium μ-η4-α-diimine complex reacts with H2 yielding a cyclic aminocarbene intermediate and catalyzes the dehydrogenative oxidation of pyrrolidine.
Blue emissive amidinate-based tetra-coordinated boron compounds
Authors: Kannan Ramkumar , Nayak Prakash , Arumugam Ramar , Krishna Rao D. , Mote Kaustubh R. , Murali Anna Chandrasekar , Venkatasubbaiah Krishnan , Chandrasekhar Vadapalli
Published: October 2023

A novel series of amidinate based boron difluoride complexes have been reported along with their photoluminescence and electrochemical properties.
Sea cucumber peptides positively regulate sexual hormones in male mice with acute exhaustive swimming: possibly through the Ca2+/PKA signaling pathway
Authors: Luo Xianliang , Liu Wangxin , Zheng Baodong , Zheng Yafeng , Zhao Minjie , Feng Fengqin , Liu Ling
Published: October 2023

Sea cucumber peptides (SCPs) have been proven to have many active functions; however, their impact on testosterone synthesis and the corresponding mechanism are not yet clear.
The complete conversion of bleached kraft pulp into dissolving pulp and two xylo-oligosaccharides through a deep eutectic solvent-assisted biorefinery
Authors: Su Qiongyao , Guo Yujie , Huang Mei , Zhao Li , Huang Churui , Zou Jianmei , Liu Yan , Hu Jinguang , Shen Fei , Tian Dong
Published: October 2023

Schematic diagram of the DES pretreatment followed by mechanical refining and xylanase hydrolysis for the preparation of dissolving pulp with a full performance assessment.
Nanomagnetic tetraaza (N4 donor) macrocyclic Schiff base complex of copper(ii): synthesis, characterizations, and its catalytic application in Click reactions
Authors: Norouzi Masoomeh , Noormoradi Nasim , Mohammadi Masoud
Published: October 2023

Ecofriendly synthesis of 5-substituted 1H-tetrazoles has been achieved via click reactions in the presence of a novel nanomagnetic tetra-azamacrocyclic Schiff base complex of copper(ii) as the catalyst.
Visible-light-mediated selenylation/cyclization reactions of diselenide with acrylimide derivatives: synthesis of selenosubstituted pyrrolidine-2,5-diones
Authors: Han Jia-Hui , Tian Shi-Yin , Rao Weidong , Shen Shu-Su , Sheng Daopeng , Wang Shun-Yi
Published: October 2023

We report a visible-light-mediated selenylation/cyclization reaction of selenium radicals generated from diselenides as radical sources with acrylimide derivatives, providing an effective route for the synthesis of symmetrical selenosubstituted pyrrolidine-2,5-diones.
Camptothecin-based prodrug nanomedicines for cancer therapy
Authors: Zhang Renshuai , Yu Jing , Guo Zhu , Jiang Hongfei , Wang Chao
Published: October 2023

Camptothecin (CPT) is a cytotoxic alkaloid that attenuates the replication of cancer cells via blocking DNA topoisomerase 1.
A wash-free fluorescent probe with a large Stokes shift for the identification of NAFL through tracing the change of lipid droplets
Authors: Yang Jing , Wang Zhiyu , Deng Yi , Zhang Cuifeng , Shen Xuebin , He Jing , Hu Lei , Wang Hui
Published: October 2023

Probe LD-HWZ with large Stokes shifts enables dynamic monitoring LDs via wash-free procedure, effectively distinguishing between fatty liver and normal liver. This finding holds great promise for developing novel materials for NAFL diagnosis.
Umpolung trifluoromethylthiolation of alcohols
Authors: Yang Ye , Ma Jiemin , Zhang Jiaxiang , Cai Hu , Xu Wentao
Published: October 2023

A metal-free umpolung dehydroxytrifluoromethylthiolation of alcohols enables late-stage functionalization of complex alcohols.
Preparation of hydroxyapatite coated porous carbon nanofibres for DEX loading and enhancing differentiation of BMSCs
Authors: Lan Liujia , Zhang Qian , Zhang Huiyun , Yang Xiaochuan , Li Suying , Li Guang , Luo Yi , Nie Du , Zhang Guangyu , Dai Jiamu
Published: October 2023

This study aims to prepare DEX loaded and HA coated carbon porous carbon nanofibers. The released DEX and osteoconductivity of HA are proved to accelerate osteo differentiation of BMSCs.
A computational investigation towards substitution effects on 8π electrocyclisation of conjugated 1,3,5,7-octatetraenes
Authors: Arfan Nur Hazimah B. Z. , Hamid Malai Haniti S. A. , Sheikh Nadeem S.
Published: October 2023

Significance of quantum chemical calculations as a theoretical tool to identify the optimum substitution pattern for a rapid 8π-electrocyclisation of conjugated 1,3,5,7-octatetraene is presented.
Fabrication of ternary metal oxide (ZnO:NiO:CuO) nanocomposite heterojunctions for enhanced photocatalytic and antibacterial applications
Authors: Ishaque Muhammad Zahid , Zaman Yasir , Arif Alia , Siddique Abu Bakar , Shahzad Muhammad , Ali Daoud , Aslam Muhammad , Zaman Hira , Faizan Muhammad
Published: October 2023

In this article, ZnO:NiO:CuO nanocomposites (NCPs) were synthesized using a hydrothermal method, with different Zn : Ni : Cu molar ratios (1 : 1 : 1, 2 : 1 : 1, 1 : 2 : 1, and 1 : 1 : 1).
Design and synthesis of POE/LLDPE functionalized with different amounts of reactive functional groups and its potential in toughening of PBT resin
Authors: Song Lixin , Yang Bing , Zhou Long , Ren Jiannan , Wang Yuanxia , Li Xianliang , Wang Wei , Cong Fei , Chi Weihan , Li Yongchao
Published: October 2023

GMA and St were grafted to the molecular chains of POE/LLDPE using bi-functional cooperative grafting method of in situ reactive grafting technology to prepare (POE/LLDPE)-g-(GMA-co-St) copolymer.
Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions
Authors: Lam Ching Ching , Goodman Jonathan M.
Published: October 2023

The selectivity in a group of oxazaborolidinium ion-catalysed reactions between aldehyde and diazo compounds cannot be explained using transition state theory.
Merging electrocatalytic alcohol oxidation with C–N bond formation by electrifying metal–ligand cooperative catalysts
Authors: Kasemthaveechok Sitthichok , Gérardo Patrice , von Wolff Niklas
Published: October 2023

For the first time, metal–ligand cooperative catalysts were electrified to merge molecular electrocatalytic alcohol oxidation with C–N bond formation (over 30 imines, F.E. up to 99%, energy efficiency increased by order of magnitude).
MXene decorated 3D-printed carbon black-based electrodes for solid-state micro-supercapacitors
Authors: Zhu Guoyin , Hou Yanan , Lu Jingqi , Zhang Hongcheng , Zhuang Zechao , Baig Mutawara Mahmood , Khan Muhammad Zubair , Akram Muhammad Aftab , Dong Shengyang , Liu Pin , Ge Xinlei , Zhang Yizhou
Published: October 2023

Three-dimensional (3D) printing offers a unique approach to fabricating free-standing and complex structured electrodes for high-performance micro-supercapacitors (MSCs).
Microporous organic nanoparticles bearing tri-Zn macrocycles: heterogeneous catalysts for the conversion of biomass-derived furan esters to polymer platforms
Authors: Jang June Young , Lee Gang Min , Lee Jong Doo , Son Seung Uk
Published: October 2023

A MOP-based tri-Zn heterogeneous catalyst was developed, displaying excellent performance in the transesterification of a biomass-derived furan ester with diols to furan diols.
Correction: Shape-controlled synthesis of porous Co3O4 nanostructures for application in supercapacitors
Authors: Zhu Ting , Chen Jun Song , Lou Xiong Wen
Published: October 2023

Correction for ‘Shape-controlled synthesis of porous Co3O4 nanostructures for application in supercapacitors’ by Ting Zhu et al., J. Mater. Chem., 2010, 20, 7015–7020, https://doi.org/10.1039/C0JM00867B.
Polyphenol‐mediated construction of highly stable and bioactive selenium nanoparticles
Authors: Hu Rong , Wang Xiao , Han Lu , Lu Xiong
Published: October 2023

Selenium (Se), a well‐known essential element in human health, plays a vital role in regulating metabolism owing to its antioxidative nature. However, organic Se compounds are toxic and cannot be used for biomedical applications. Selenium nanoparticles (SeNPs) exhibit low biological toxicity and high bioavailability; however, they are prone to aggregation and are extremely unstable, thereby diminishing their bioactivity and bioavailability. To overcome these limitations, ultra‐small, highly stable, and bioactive SeNPs were synthesised based on an in‐situ hybridisation strategy by using polyphenol‐grafted‐chitosan (GA‐CS) to control and restrict crystal growth of Se nanoparticles. The resultant GA‐CS@nSe exhibited an average particle size of ∼30 nm and was highly stable in aqueous solutions. In addition, GA‐CS@nSe displayed improved biocompatibility and enhanced antioxidative activity. Taken together, the authors provide a basis for polyphenol‐mediated construction of Se‐based particles with increased bioactivity.
Electromagnetic transient suppression for thyristor switch‐based auto‐passing neutral section system
Authors: Liran Wu , Mingli Wu , Qiujiang Liu , Jianqiang Liu
Published: October 2023

The auto‐passing neutral section (ANS), applied in the traction substation or section post (SP), is one of the effective methods to improve the continuity of power supply, and the electromagnetic transient is the key issue impacting its application value. An equivalent switching circuit is established to reveal the causes of the electromagnetic transient. The suppression methods for reducing transient overvoltage and inrush current are proposed, adopting an improved RLC filter to suppress the transient overvoltage with low active power loss, and a switching strategy to minimize magnetic flux variation. The correctness of the proposed methods has been confirmed by simulation and experimental results, which can improve the transient performance and increase the practicality of the ANS.
Integration of hybrid renewable energy sources with the power system considering their economic complementarity
Authors: Dehghani Farnam , Shafiyi Mohammad Agha
Published: October 2023

Renewable energy sources play an important role in providing clean energy for future electricity networks. As the penetration level of these resources grows, their integration with the grid will be more challenging. Each renewable energy source has different inherent characteristics that, if appropriately used in the generation mix, could complement each other and create many technical and economic benefits for the power system. Usually, renewable energy resource complementarity studies are carried out with the objectives of smooth effect, reducing the need for storage and load tracking. In this study, the economic complementarity approach is introduced with the help of a Mixed integer nonlinear programming (MINLP) model. This approach can integrate renewable and storage energy sources with the grid and determine the optimal capacity of these resources in complementary used mode. The results show that the proposed method always imposes the system's lowest annual operation and investment costs.
A fast disturbance cancellation scheme for orthogonal frequency division multiplexing‐based passive radar exploiting reciprocal filter
Authors: Trujillo Rodriguez Javier , Blasone Giovanni P. , Colone Fabiola , Lombardo Pierfrancesco
Published: October 2023

This paper proposes a simple non‐adaptive approach for the suppression of direct signal and clutter contributions in a passive radar system based on orthogonal frequency division multiplexing transmissions, exploiting the properties of a reciprocal filter (RF). The use of a RF allows to circumvent the limits posed by the waveform ambiguity function, producing a data‐independent time‐invariant response to a stationary point‐like target echo at the output of the range compression stage. This feature enables simple clutter cancellation strategies, based on the subtraction of delayed portions of the surveillance signal, according to the conventional moving target indication methodologies. The proposed processing scheme consists of a range compression stage based on a RF, followed by a Single Canceller. Its performance is investigated against a simulated and an experimental data set, for the case of a digital video broadcasting‐terrestial‐based passive radar scenario, and it is compared to an alternative scheme based on a conventional matched filter and adaptive cancellation techniques. The proposed approach is shown to yield a perfect cancellation of the clutter returns from a stationary scene under ideal conditions. Moreover, it proves to be robust to real‐world conditions, despite its considerably limited computational load compared to adaptive clutter cancellation techniques.
Ten priority questions for increasing the consistency and success in hatchery production of the European flat oyster for habitat restoration
Authors: zu Ermgassen Philine S.E. , Albentosa Marina , Bakker Nienke , Blanco Ainhoa , Bonačić Kruno , Carboni Stefano , Brundu Gianni , Colsoul Bérenger , Araujo Piñeiro Nicolás , da Costa Fiz , Dubbeldam Marco , Fabra Monica , Galley Thomas , Gowland Dennis , Jones Nicholas , Hernández Ángel , Hernandis Sebastián , Laugen Ane T. , Magnesen Thorolf , Malham Shelagh , Pogoda Bernadette , Preston Joanne , Sas Hein , Saurel Camille , Barja Juan L. , Kamermans Pauline
Published: October 2023

The European flat oyster, Ostrea edulis, once formed extensive reef habitats throughout European seas and estuaries. These reefs are now largely functionally extinct, yet interest and support for their restoration is rapidly growing. A major bottleneck to scaling up oyster reef restoration is the lack of available oysters to supply the growing demand. This study aimed to identify the ten questions which, if answered, would increase the consistency and success in hatchery production of O. edulis for habitat restoration. Candidate questions were submitted by representatives from twelve commercial and research hatcheries across Europe. The list of 98 candidate questions were collaboratively discussed by experts from nine research hatcheries across eight countries in Europe, to identify the top ten questions via an iterative and open process. Questions were grouped into the following themes: conditioning and feeding, larval rearing, disease and water quality, hatchery protocol, genetics, and hatchery management. There were several overarching topics spanning these themes, including diet optimisation, maximising the effective population size, and developing the technical skillbase in order to increase hatchery production to meet the projected increase in demand for oyster seed for habitat restoration efforts. We anticipate this list will provide a starting point for collaborative research efforts across Europe, as well as assisting policy makers and funders in identifying key knowledge gaps.
Interpretation of temperature measurements by the Boltzmann plot method on spatially integrated plasma oxygen spectral lines
Authors: Thouin Julien , Benmouffok Malyk , Freton Pierre , Gonzalez Jean-Jacques
Published: October 2023

In thermal plasma spectroscopy, the Boltzmann plot method is particularly popular for measuring plasma temperature independently of pressure. In order to better understand the results of the Botzmann plot measurements performed with atomic oxygen lines on our thermal plasma, which has a non-negligible thickness, a Python code was developed based on the assumption of local thermodynamic equilibrium (LTE) and the calculated plasma composition and properties. This code allows us to simulate a measurement of the oxygen line intensity resulting from an integration over the plasma thickness in a chosen direction for a given temperature profile. From these a simulated Boltzmann plot gave us a simulated temperature. It resulted that this measurement is governed by the maximum of the temperature profile until the maximum temperature exceeds that of the maximum emissivity of the atomic oxygen lines. Above that temperature a limitation was observed, it is possible to measure higher temperatures but the interpretation of that measurement is difficult. Plasma pressure has a limited effect on this limitation. When no limitation is observed, the temperature measurement from the Boltzmann plot method that we simulated is always at least 90% of the maximum of the temperature profile.
Kommentar zu: Omega-3-Fettsäuren: Vorteile bei parenteraler
Ernährung und Schutz vor Sars-CoV-2?
Authors: Seethaler Benjamin
Published: October 2023

Es gibt wohl wenige Nährstoffe, für die die Bandbreite an
postuliertem Nutzen einer Supplementation so groß ist wie bei
Omega-3-Fettsäuren. Besonders weit verbreitet ist dabei ein versprochener
Schutz vor Herzerkrankungen – z. B. auf der Packung von
entsprechenden Nahrungsergänzungsmitteln im Drogeriemarkt.
Could Telling Parents About Substance Use Decrease Involvement in
Crime of Substance Users?
Authors: Danışman Mustafa , İspir Gamze Zengin , Özpolat Ayşe Gül Yılmaz
Published: October 2023

Introduction Substance use disorder and criminal behaviors are increasing
all over the world day by day. Factors that affect the involvement in crime
among people with substance use disorders need to be examined more. This
research aims to investigate the protective factors of substance users’
involvement in crime and clarify the importance of telling parents about their
substance use.

Method A total of 190 patients with substance use disorders were included.
Patients were divided into two groups: those who told their families about their
substance use (TP+) and those who did not tell (TP-). A sociodemographic
data form, the short form of My Memories of Upbringing Scale for perceived
parental attitudes, Experiences in Close Relationships Scale-Revised, and
Emotional Autonomy Scale were used.

Results Our study found that people in the TP+group were less
involved in crime than TP-. Telling rates increased proportionally when
individuals' anxious attachment and individuation levels rose. In the
TP+group, criminal history was correlated positively with substance use
duration.

Conclusion Telling their families that they are using substances can be a
protective factor in itself against crime among drug users, especially in the
early stages of addiction. Professionals in addiction psychiatry should
encourage their patients to tell their substance use. Teaching and encouraging
them to communicate with their relatives might play a key role for policymakers
while dealing with substance use disorders and related outcomes.
An Externally Validated Model to Predict Prolonged Induction of Labor with an Unfavorable Cervix
Authors: Kawakita Tetsuya , Saeed Haleema , Huang Jim C.
Published: October 2023

Objective To develop and externally validate a prediction model to calculate the likelihood of prolonged induction of labor (induction start to delivery time > 36 hours).

Study Design This was a retrospective cohort study of all nulliparous women with singleton pregnancies and vertex presentation at term who underwent induction of labor and had a vaginal delivery at a single academic center. Women with contraindications for vaginal delivery were excluded. Analyses were limited to women with unfavorable cervix (both simplified Bishop score [dilation, station, and effacement: range 0–9] <6 and cervical dilation <3 cm). Prolonged induction of labor was defined as the duration of induction (induction start time to delivery) longer than 36 hours. A backward stepwise logistic regression analysis was used to identify the factors associated with prolonged induction of labor by considering maternal characteristics and comorbidities as well as fetal conditions. The final model was validated using an external dataset of the Consortium on Safe Labor after applying the same inclusion and exclusion criteria. We developed a receiver observer characteristic curve with area under the curve (AUC) in validation cohorts.

Results Of 2,118 women, 364 (17%) had prolonged induction of labor. Factors associated with prolonged induction of labor included body mass index at admission, hypertension, fetal conditions, and epidural. Factors including younger maternal age, prelabor rupture of membranes, and a more favorable simplified Bishop score were associated with a decreased likelihood of prolonged induction of labor. In the external validation cohort, 4,418 women were analyzed, of whom 188 (4%) had prolonged induction of labor. The AUC of the final model was 0.76 (95% confidence interval: 0.73–0.80) for the external validation cohort. The online calculator was created and is available at: https://medstarapps.org/obstetricriskcalculator.

Conclusion Our externally validated model was efficient in predicting prolonged induction of labor with an unfavorable cervix.

Key Points
Researcher's Perspective on Upper Respiratory Tract Infections, Immunomodulatory and Antiviral Effects of High-Dilution Medicines
Authors: Patil Aditya Dilipkumar
Published: October 2023

Homoeopathic system of medicine is based on Law of Similars, that is, principle of ‘Like cures like’. These ultra-diluted forms of medicine are prescribed on the basis of symptom similarity (individualised therapeutic) which helps in stimulating body's own defence mechanisms to fight against the pathogen. Homoeopathy had been tested in various preclinical studies for deciphering its properties of immunomodulatory on markers like tumour necrosis factor alpha, CD4 and antiviral effects in adenovirus 5, herpes simplex virus-1, respiratory syncytial virus and human rhinovirus which are elaborated. Effects of homoeopathic medicine on mild viral infections and CD4+ count are elaborated. A note on study design based on clinical trial of upper respiratory tract infections might be helpful in designing study for exploring immunomodulatory and antiviral effects of homoeopathic medicines.
Breast Augmentation in Transwomen: Can We have a Formula?
Authors: Chatterjee Sasanka Sekhar , Khanna Manoj , Yadav Neelam
Published: October 2023

Background Breast augmentation in transwomen is a surgical challenge as there is no available guideline for preoperative assessment of breast implant size, which caters to them specifically. The aim of our study is to derive a formula for preoperative breast implant size estimation, which would remove the personal bias, help in one-to-one discussion, and better understanding, reducing operative time, cost, and revision surgery rate.

Methods This is a retrospective study conducted from October 2018 to December 2020. We maintained a routine protocol for measurements in our patients, which has been previously published. Linear multivariate regression equation was applied to derive a formula using minimum of parameters, namely, CC (chest circumference at the inframammary fold [IMF]), POMP (circumference at the point of maximum projection of breast mound), and LOWERDIFF (lower value of difference in each breast between the stretched nipple [IMF] and the nonstretched nipple [IMF distance]).

Results A total of 51 transwomen underwent surgery in this period. The mean volume of implant used was 354.51 mL. Complications consisted of pain and discomfort in six patients, delayed healing in two patients, and wound dehiscence in one. A formula for preoperative calculation of breast implant was obtained with these data. A mathematical correlation was found between complications encountered and the percentage by which the inserted implants exceeded the calculated size.

Conclusion We could estimate the breast implant size preoperatively through a simple formula that require only four anthropometric measurements. This equation is a significant advantage for the surgeon and a useful tool for patient education. Its usefulness will be established if applied in prospective studies. From our study, it appears 9% above the calculated size is better avoided.
Host–guest interactions in framework materials: Insight from modeling
Authors: Ernst Michelle , Evans Jack D. , Gryn'ova Ganna
Published: October 2023

The performance of metal–organic and covalent organic framework materials in sought-after applications—capture, storage, and delivery of gases and molecules, and separation of their mixtures—heavily depends on the host–guest interactions established inside the pores of these materials. Computational modeling provides information about the structures of these host–guest complexes and the strength and nature of the interactions present at a level of detail and precision that is often unobtainable from experiment. In this Review, we summarize the key simulation techniques spanning from molecular dynamics and Monte Carlo methods to correlate ab initio approaches and energy, density, and wavefunction partitioning schemes. We provide illustrative literature examples of their uses in analyzing and designing organic framework hosts. We also describe modern approaches to the high-throughput screening of thousands of existing and hypothetical metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) and emerging machine learning techniques for predicting their properties and performances. Finally, we discuss the key methodological challenges on the path toward computation-driven design and reliable prediction of high-performing MOF and COF adsorbents and catalysts and suggest possible solutions and future directions in this exciting field of computational materials science.
Variational formulation of higher-order guiding-center Vlasov–Maxwell theory
Authors: Brizard Alain J.
Published: October 2023

Extended guiding-center Vlasov–Maxwell equations are derived under the assumption of time-dependent and inhomogeneous electric and magnetic fields that obey the standard guiding-center space-timescale orderings. The guiding-center Vlasov–Maxwell equations are derived up to second order, which contains dipole and quadrupole contributions to the guiding-center polarization and magnetization that include finite-Larmor-radius corrections. Exact energy-momentum conservation laws are derived from the variational formulation of these higher-order guiding-center Vlasov–Maxwell equations.
ColabFit exchange: Open-access datasets for data-driven interatomic potentials
Authors: Vita Joshua A. , Fuemmeler Eric G. , Gupta Amit , Wolfe Gregory P. , Tao Alexander Quanming , Elliott Ryan S. , Martiniani Stefano , Tadmor Ellad B.
Published: October 2023

Data-driven interatomic potentials (IPs) trained on large collections of first principles calculations are rapidly becoming essential tools in the fields of computational materials science and chemistry for performing atomic-scale simulations. Despite this, apart from a few notable exceptions, there is a distinct lack of well-organized, public datasets in common formats available for use with IP development. This deficiency precludes the research community from implementing widespread benchmarking, which is essential for gaining insight into model performance and transferability, and also limits the development of more general, or even universal, IPs. To address this issue, we introduce the ColabFit Exchange, the first database providing open access to a large collection of systematically organized datasets from multiple domains that is especially designed for IP development. The ColabFit Exchange is publicly available at https://colabfit.org, providing a web-based interface for exploring, downloading, and contributing datasets. Composed of data collected from the literature or provided by community researchers, the ColabFit Exchange currently (September 2023) consists of 139 datasets spanning nearly 70 000 unique chemistries, and is intended to continuously grow. In addition to outlining the software framework used for constructing and accessing the ColabFit Exchange, we also provide analyses of the data, quantifying the diversity of the database and proposing metrics for assessing the relative diversity of multiple datasets. Finally, we demonstrate an end-to-end IP development pipeline, utilizing datasets from the ColabFit Exchange, fitting tools from the KLIFF software package, and validation tests provided by the OpenKIM framework.
Quasi-classical trajectory analysis of three-body collision induced recombination in neutral nitrogen and oxygen
Authors: Geistfeld Eric C. , Torres Erik , Schwartzentruber Thomas
Published: October 2023

We present theory and a simulation framework to model three-body collisions and gas phase recombination in dilute atom/diatom mixtures of pure oxygen (O/O2) and nitrogen (N/N2) using the Quasi-Classical Trajectory method. We formulate a three-body collision rate constant based on the lifetimes of binary collisions and initialize three-body collisions by sampling the arrival time of a third body within the lifetimes of pre-simulated binary collisions. We use this method to calculate distributions of recombined product energies, probabilities of recombination, and recombination rate constants through different collision pathways. Long-lived binary atom-diatom collisions are observed, but are too rare to play a dominant role in the recombination process for shock-heated air near the equilibrium conditions studied. The resulting recombination rate constants are within an order of magnitude of the predictions of detailed balance. Notably, the recombination simulation framework does not appeal to the principle of detailed balance and could be useful for studying conditions far from equilibrium.
Degree-based topological indices of boron nanotubes
Authors: Lal Sohan , Negi Shriya , Bhat Vijay Kumar
Published: October 2023

In the past two decades, boron nanotubes have received significant attention from researchers and scientists due to their wide-ranging applications in electronics, nanodevices, optical engineering, nanobiotechnology, and cosmetics. These nanotubular structures composed of boron present exceptional electrical and mechanical properties, making them highly potential nanomaterials. In this article, we study the molecular structure of significant classes of boron nanotubes, namely, trihexagonal boron nanotubes, triangular boron nanotubes, and boron-α nanotubes. Furthermore, we calculate various topological indices for these nanotubes, including the augmented Zagreb index, Sombor index, reduced Sombor index, sum-connectivity index, and arithmetic–geometric index. These indices hold substantial importance in assessing the physical, chemical, and biological characteristics of boron nanotubes.
An acoustic metaliner for ultra-broadband sound absorption
Authors: Wang Taimin , Gong Chun , Zhang Suying , Zhu Yuanzhou , Long Houyou , Cheng Ying , Liu Xiaojun
Published: October 2023

Emerging artificial acoustically soft boundaries (ASBs) have shown great potential for developing compact sound absorptive devices with excellent ventilation performance. However, current realizations of ASBs suffer from narrow-band limitations, which necessitate a stringent matching of resonant characteristics between dissipated meta-atoms and ASBs to achieve perfect absorption. In this study, we propose a paradigm to construct a broadband ASB (BASB) by coupling two multi-band ASBs with the help of coiled space resonators (CSRs) that possess multiple harmonically resonant states. We explore the modulation mechanism of CSRs using coupled mode theory. By elaborately hybridizing dissipated meta-atoms and the proposed BASB, we numerically and experimentally realize a sound metaliner that exhibits ultra-broadband absorption (267–1430 Hz) with high efficiency (A>90%). Our design strategy overcomes the narrow-band limitation of conventional ASBs and enables more flexible and robust ventilated sound absorbing devices.
Energetic electron tail production from binary encounters of discrete electrons and ions in a sub-Dreicer electric field
Authors: Bellan Paul M.
Published: October 2023

During transient instabilities in a 2 eV, highly collisional MHD-driven plasma jet experiment, evidence of a 6 keV electron tail was observed via x-ray measurements. The cause for this unexpected high energy tail is explored using numerical simulations of the Rutherford scattering of a large number of electrons and ions in the presence of a uniform electric field that is abruptly turned on as in the experiment. When the only active processes are Rutherford scattering and acceleration by the electric field, contrary to the classical Fokker–Planck theory of plasma resistivity, it is found that no steady state develops, and instead, the particle kinetic energy increases continuously. However, when a power loss mechanism is introduced mimicking atomic line radiation, a near steady state can develop and, in this case, an energetic electron tail similar to that observed in the experiment can develop. The reasons underlying this behavior are analyzed, and it is shown that an important consideration is that Rutherford scattering is dominated by the cumulative effect of grazing collisions, whereas atomic line radiation requires an approximately direct rather than a grazing collision.
Machine learning study on organic solar cells and virtual screening of designed non-fullerene acceptors
Authors: Zhang Cai-Rong , Li Ming , Zhao Miao , Gong Ji-Jun , Liu Xiao-Meng , Chen Yu-Hong , Liu Zi-Jiang , Wu You-Zhi , Chen Hong-Shan
Published: October 2023

Machine learning (ML) is effective to establish the complicated trilateral relationship among structures, properties, and photovoltaic performance, which is fundamental issue in developing novel materials for improving power conversion efficiency (PCE) of organic solar cells (OSCs). Herein, we constructed the database of 397 donor–acceptor pairs of OSCs with photovoltaic parameters and descriptor sets, which include donor–acceptor weight ratio within the active layer of the OSCs, root mean square of roughness, and 1024-bit Morgan molecular fingerprint for donor (Fp-D) and acceptor (Fp-A). The ML models random forest (RF), adaptive boosting (AdaBoost), extra trees regression, and gradient boosting regression trees were trained based on the descriptor set. The metrics determination coefficient (R2), Pearson correlation coefficient (r), root mean square error, and mean absolute error were selected to evaluate ML model performances. The results showed that the RF model exhibits the highest accuracy and stability for PCE prediction among these four ML models. Moreover, based on the decomposition of non-fullerene acceptors L8-BO, BTP-ec9, AQx-2, and IEICO, 20 acceptor molecules with symmetric A–D–A and A–π–D–π–A architectures were designed. The photovoltaic parameters of the designed acceptors were predicted using the trained RF model, and the virtual screening of designed acceptors was conducted based on the predicted PCE. The results indicate that six designed acceptors can reach the predicted PCE higher than 12% when P3HT was adopted as a donor. While PM6 was applied as a donor, five designed acceptors can achieve the predicted PCE higher than 16%.
What can lattice DFT teach us about real-space DFT?
Authors: Sobrino Nahual , Jacob David , Kurth Stefan
Published: October 2023

In this paper we establish a connection between density functional theory (DFT) for lattice models and common real-space DFT. We consider the lattice DFT description of a two-level model subject to generic interactions in Mermin’s DFT formulation in the grand canonical ensemble at finite temperature. The case of only density–density and Hund’s rule interaction studied in earlier work is shown to be equivalent to an exact-exchange description of DFT in the real-space picture. In addition, we also include the so-called pair-hopping interaction which can be treated analytically and, crucially, leads to non-integer occupations of the Kohn–Sham (KS) levels even in the limit of zero temperature. Treating the hydrogen molecule in a minimal basis is shown to be equivalent to our two-level lattice DFT model. By means of the fractional occupations of the KS orbitals (which, in this case, are identical to the many-body ones) we reproduce the results of full configuration interaction, even in the dissociation limit and without breaking the spin symmetry. Beyond the minimal basis, we embed our HOMO-LUMO model into a standard DFT calculation and, again, obtain results in overall good agreement with exact ones without the need of breaking the spin symmetry.
Novel hypothesis on the occurrence of sandbars
Authors: Seki S. , Moteki D. , Yasuda H.
Published: October 2023

The mechanism of sandbar initiation and formation is unresolved. The occurrence of sandbars has been investigated using stability analysis, which assumes that sandbars occur due to the inherent instability of a riverbed. However, there are no data, either from riverine observations or model experiments, to support this assumption. Here, we conducted flume experiments in which sandbars were formed from a flatbed by simultaneously measuring the water surface and bottom surface. The results showed that the process of sandbar initiation and formation first involves the generation of small periodic bedforms; then, the bedforms transition to small three-dimensionally shaped rhomboid bars, and finally, the rhomboid bars transition to sandbars. The measurements also suggested that wave trains occurred on the water surface. We then conducted fixed-bed experiments under the same conditions as a moving bed to ascertain the behavior of the water surface. The results of these fixed-bed experiments showed that standing waves were observed on the water surface even when the experimental conditions were steady and the flatbed channel was straight. A two-dimensional wavenumber analysis showed that the dominant wavenumbers of the standing waves and initial small bedforms were in good agreement. The whole set of results indicated that standing waves were already present on the water surface before bedforms occurred and that one of the factors in sandbar initiation was the presence of the standing waves on the water surface.
Use of FLOSIC for understanding anion-solvent interactions
Authors: Pederson Mark R. , Withanage Kushantha P. K. , Hooshmand Zahra , Johnson Alex I. , Baruah Tunna , Yamamoto Yoh , Zope Rajendra R. , Kao Der-You , Shukla Priyanka B. , Johnson J. Karl , Peralta Juan E. , Jackson Koblar A.
Published: October 2023

An Achille’s heel of lower-rung density-functional approximations is that the highest-occupied-molecular-orbital energy levels of anions, known to be stable or metastable in nature, are often found to be positive in the worst case or above the lowest-unoccupied-molecular-orbital levels on neighboring complexes that are not expected to accept charge. A trianionic example, [Cr(C2O4)3]3−, is of interest for constraining models linking Cr isotope ratios in rock samples to oxygen levels in Earth’s atmosphere over geological timescales. Here we describe how crowd sourcing can be used to carry out self-consistent Fermi–Löwdin–Orbital-Self-Interaction corrected calculations (FLOSIC) on this trianion in solution. The calculations give a physically correct description of the electronic structure of the trianion and water. In contrast, uncorrected local density approximation (LDA) calculations result in approximately half of the anion charge being transferred to the water bath due to the effects of self-interaction error. Use of group-theory and the intrinsic sparsity of the theory enables calculations roughly 125 times faster than our initial implementation in the large N limit reached here. By integrating charge density densities and Coulomb potentials over regions of space and analyzing core-level shifts of the Cr and O atoms as a function of position and functional, we unambiguously show that FLOSIC, relative to LDA, reverses incorrect solute-solvent charge transfer in the trianion-water complex. In comparison to other functionals investigated herein, including Hartree–Fock and the local density approximation, the FLOSIC Cr 1s eigenvalues provide the best agreement with experimental core ionization energies.
Surfaceome analysis of extracellular vesicles from senescent cells uncovers uptake repressor DPP4
Authors: Meng Qiong , Chen Chen , Yang Na , Gololobova Olesia , Shi Changyou , Dunn Christopher A. , Rossi Martina , Martindale Jennifer L. , Basisty Nathan , Ding Jun , Delannoy Michael , Basu Srikanta , Mazan-Mamczarz Krystyna , Shin Chang Hoon , Yang Jen-Hao , Johnson Peter F. , Witwer Kenneth W. , Biragyn Arya , Sen Payel , Abdelmohsen Kotb , De Supriyo , Gorospe Myriam
Published: October 2023

Senescent cells are beneficial for repairing acute tissue damage, but they are harmful when they accumulate in tissues, as occurs with advancing age. Senescence-associated extracellular vesicles (S-EVs) can mediate cell-to-cell communication and export intracellular content to the microenvironment of aging tissues. Here, we studied the uptake of EVs from senescent cells (S-EVs) and proliferating cells (P-EVs) and found that P-EVs were readily taken up by proliferating cells (fibroblasts and cervical cancer cells) while S-EVs were not. We thus investigated the surface proteome (surfaceome) of P-EVs relative to S-EVs derived from cells that had reached senescence via replicative exhaustion, exposure to ionizing radiation, or treatment with etoposide. We found that relative to P-EVs, S-EVs from all senescence models were enriched in proteins DPP4, ANXA1, ANXA6, S10AB, AT1A1, and EPHB2. Among them, DPP4 was found to selectively prevent uptake by proliferating cells, as ectopic overexpression of DPP4 in HeLa cells rendered DPP4-expressing EVs that were no longer taken up by other proliferating cells. We propose that DPP4 on the surface of S-EVs makes these EVs refractory to internalization by proliferating cells, advancing our knowledge of the impact of senescent cells in aging-associated processes.
Studying literary translations in periodicals
Authors: Wong Ka Ki
Published: October 2023

This paper begins by reflecting on the general methodologies of studying translation in periodicals, summarized by studying Hong Kong literary magazines and newspapers. It appeals for translation studies to pay closer attention to periodicals and consider how the characteristics of periodicals affect translations. It starts with the most basic features, including the heterogeneity in periodicals, the paratexts, and the periodicity, and proposes studying translations in periodicals can help us to better understand the translation strategies and structural positions of a certain literary field. This paper then focuses on three examples from the 1970s and 1980s in Hong Kong, including the column writings of Leung Ping-kwan, the literary magazineSu Yeh Literature, and the translation of Pablo Neruda in various Hong Kong magazines, demonstrating cases of various research scales. With these, it aims to argue that periodicals are not only a medium of translation and a record of historical development but also active agents in the literary field.
Magnetic domain walls: types, processes and applications
Authors: Venkat G , Allwood D A , Hayward T J
Published: October 2023

Domain walls (DWs) in magnetic nanowires are promising candidates for a variety of applications including Boolean/unconventional logic, memories, in-memory computing as well as magnetic sensors and biomagnetic implementations. They show rich physical behaviour and are controllable using a number of methods including magnetic fields, charge and spin currents and spin-orbit torques. In this review, we detail types of DWs in ferromagnetic nanowires and describe processes of manipulating their state. We look at the state of the art of DW applications and give our take on the their current status, technological feasibility and challenges.
Circular dichroism in Floquet Chern insulator via high-order harmonics spectroscopy
Authors: Kim Jeail , Kim Dasol , Kim Dong Eon , Chacón Alexis
Published: October 2023

High-order harmonics (HOHs) spectroscopy is attracting the attention of the condensed matter community, mostly because the HOHs spectrum encode the material property. Topological materials are of interest for both basic research and advanced technologies because of their robust properties against dissipation and perturbations. Floquet engineering technique have been demonstrated to be a unique tool to manipulate topological phase. In this paper, we apply HOH spectroscopy to characterize the Floquet state via the circular dichroism (CD). We find that the CD of the co-rotating harmonics is sensitive to Floquet topological states
Remaining electrical life prediction of AC contactor based on CAE-BiGRU-Attention
Authors: Xing Chaojian , Liu Shuxin , Peng Shidong , Gao Shuyu , Liu Yang , Li Jing , Cao Yundong
Published: October 2023

To tackle the challenges of low prediction accuracy caused by single-feature modeling, and the hidden state of the neural network easily loses some information of the long time series, a method for predicting the remaining electrical life of AC contactor using a convolutional autoencoder-bidirectional gated recurrent unit-attention (CAE-BiGRU-Attention) was proposed in this work. Firstly, the feature parameters were extracted from the AC contactor full-life test, and an optimal feature subset was selected using neighborhood component analysis and Spearman rank correlation coefficient to characterize the degradation state of electrical life effectively. Then, the deep information of the optimal feature subset was extracted using CAE. Finally, the remaining electrical life of the AC contactor was treated as a long time series problem and predicted in time series by BiGRU-Attention accurately. The case analysis demonstrates that the model has better prediction accuracy than recurrent neural network (RNN), long short-term memory (LSTM), GRU, BiGRU and CAE-BiGRU models, with an average effective accuracy of 97.12%. This effectively demonstrates the model’s feasibility to accurately predict temporal sequences in the remaining electrical life prediction of electrical equipment.
Intelligent fault diagnosis of hydroelectric units based on radar maps and improved GoogleNet by depthwise separate convolution
Authors: Wang Yunhe , Zou Yidong , Hu Wenqing , Chen Jinbao , Xiao Zhihuai
Published: October 2023

Fault diagnosis plays an essential role in maintaining the safe and stable operation of hydroelectric units. In this paper, an intelligent fault diagnosis method based on radar maps and improved GoogleNet by depthwise separate convolution (DSC) is proposed to address the problems of low recognition accuracy and weak computing speed of fault diagnosis models in the field of hydroelectric unit fault diagnosis at present. Firstly, a one-dimensional signal sequence is obtained and denoised. Secondly, five time-domain features are extracted and radar maps are plotted. Then, an improved GoogleNet intelligent fault diagnosis model based on DSC (DSC-GoogLeNet) is constructed for training and validation. To assess the effectiveness of the proposed model, two case studies are conducted using the simulated dataset of the rotor experimental bench and the actual measured dataset of a domestic hydroelectric power plant. The results demonstrate that the average recognition accuracy of the fault diagnosis method proposed in this paper is as high as 99.04% on the simulated dataset, and even though the recognition accuracy decreases on the actually measurement dataset, it still has a recognition rate of 98.79%. The fault diagnosis performance is better than the other types of comparison models. The results demonstrate that the proposed fault diagnosis method holds significant engineering applicability in the domain of safe operation of hydroelectric units. It effectively addresses the existing challenges in fault diagnosis within this field with accuracy, stability, and efficiency.
Estimating Hausdorff measure for Denjoy maps
Authors: Pawelec Łukasz , Urbański Mariusz
Published: October 2023

By employing the recurrence method worked out in Pawelec (2019 arXiv: 1911.12992), we provide effective lower estimates of the proper–dimensional Hausdorff measure of minimal sets of circle homeomorphisms that are not conjugate to any rotation.