bluuebunny/crossref_metadata_2025 huggingface dataset:
Enantioselective organocatalyzed one-pot synthesis of N-phenyl thioether-tethered tetrasubstituted dihydropyrrole-3-carbaldehydes
Authors: Pandidurai Solai , Sekar Govindasamy
Published: September 2024

Herein, we describe an efficient strategy for an asymmetric one-pot methodology for the synthesis of N-phenyl thioether-tethered tetrasubstituted chiral 4,5-dihydropyrrole-3-carbaldehydes utilizing chiral amine as a organocatalysts.
Manganese(ii) oxide-embedded dopamine-derived carbon nanospheres for durable zinc-ion batteries
Authors: Zhou Zixiang , Tong Jianbo , Guo Jiale , Guo Shaofeng , Liu Shuhan , Qin Zhipeng , Chang Zelei , Wang Chao , Liu Shuling
Published: September 2024

MnO-embedded dopamine-derived carbon nanospheres are employed as cathode materials in zinc-ion batteries, exhibiting enhanced diffusion kinetics, high capacity, and excellent cycling stability.
Isomer effect study of pyridinium-type cationic fluorophores: multiple functions and internal optical mechanisms
Authors: Cao Yasong , Zhang Caili , Zhao Zhonghua , Huang Haowen , Xu Jiatong , Shen Richao , Zeng Cheng , Lv Jiawei , Lei Ziqiang , Ma Hengchang
Published: September 2024

Reliable, reasonable isomer effect study based on pyridinium-type cationic fluorophores of o-, m-, and p-TPA-Pyr-BP.
Transition-metal-catalyzed regiodivergent sulfonylation of aziridrines for the synthesis of β-amino sulfones
Authors: Zeng Qinqiong , Gong Yujia , He Xiaochun , Zhang Xuemei , Lian Zhong
Published: September 2024

We developed the first transition-metal-catalyzed, regiodivergent sulfonylation of aziridines, enabling the efficient synthesis of diverse β-amino sulfones under mild conditions with broad substrate compatibility and high regioselectivity.
Iridium/palladium dual photocatalysis for oxidative decarboxylative esterification of alcohols using α-keto acids
Authors: Mondal Subal , Mondal Soumya , Halder Debabrata , Midya Siba P. , Paul Ankan , Ghosh Pradyut
Published: September 2024

Herein, we report an unprecedented oxidative decarboxylative C–O cross-coupling reaction for the esterification of feedstock α-keto carboxylic acids and alcohols under mild conditions.
Magnetic iron-based waterworks sludge modified by chitosan and FeS for aqueous Cr(vi) adsorption and reduction
Authors: Tie Jingxi , Li Weipeng , Duan Xiaohan , Wang Huawen , Liu Shuli , Zhao Weigao
Published: September 2024

We synthesized a composite of iron-based waterworks sludge modified by chitosan and FeS (FeS/CS@MIBWS) for aqueous Cr(vi) adsorption and reduction.
Thermally synthesized hematite (α-Fe2O3) nanoparticles as efficient photocatalyst for visible light dye degradation
Authors: Kundu Sani , Sarkar Toton , Al-Ahmadi Ahmad Aziz , Ali Enas , Bhattacharjee Ashis
Published: September 2024

Dye degradation using hematite as recyclable visible light photocatalyst. Degradation follows Langmuir–Hinshelwood’s first order equation. Degradation efficiency depends on size and dose of photocatalyst as well as the reaction temperature.
Concrete-based energy storage: exploring electrode and electrolyte enhancements
Authors: Bangera Deeksha N. , Y. N. Sudhakar , Nazareth Ronald Aquin
Published: September 2024

The exploration of concrete-based energy storage devices represents a demanding field of research that aligns with the emerging concept of creating multifunctional and intelligent building solutions.
Synthetic and mechanistic studies of the multicomponent reaction of 2-(phenylethynyl)benzaldehyde, primary amine and diphenylphosphine oxide
Authors: Szabó Kármen , Kelemen Zsolt , Szabó Pál Tamás , Bálint Erika
Published: September 2024

New multicomponent methods were developed for the selective synthesis of phosphinoyl functionalized N-(2-(phenylethynyl)benzyl)amine, 1,2-dihydroisoquinoline and 2H-isoindoline.
Nanohoops in membranes: confined supramolecular spaces within phospholipid bilayer membranes
Authors: Chinner Kylie , Grabicki Niklas , Hamaguchi Rei , Ikeguchi Mitsunori , Kinbara Kazushi , Toyoda Sayaka , Sato Kohei , Dumele Oliver
Published: September 2024

Strained ethylene glycol-decorated nanohoops as biological fluorophores were synthesised with improved efficiency and their host–guest bindings were explored. Incorporation into lipid bilayers showcases the potential for biological applications.
Controlling surface wetting in high-alkaline electrolytes for single facet Pt oxygen evolution electrocatalytic activity mapping by scanning electrochemical cell microscopy
Authors: Arruda de Oliveira Geovane , Kim Moonjoo , Santos Carla Santana , Limani Ndrina , Chung Taek Dong , Tetteh Emmanuel Batsa , Schuhmann Wolfgang
Published: September 2024

SECCM experiments in concentrated alkaline solutions are challenging due to the surface wetting. We propose a stable SECCM method which enables resolving high-activity sites for electrocatalysis at high pH (e.g., 1 M KOH).
Hydrodynamic thinning of a coating film induced by a small solid defect: evidence of a time–minimum thickness
Authors: Etienne-Simonetti Alice , Restagno Frédéric , Cantat Isabelle , Rio Emmanuelle
Published: September 2024

A vertical fiber in contact with a silicone oil liquid film coating a silicon wafer creates a surface perturbation. The bright circle near the fiber denotes a thinner zone, a groove, due to the capillary suction of the meniscus rising on the fiber.
Interplay between yielding, ‘recovery’, and strength of yield stress fluids for direct ink writing: new insights from oscillatory rheology
Authors: Agrawal Rishav , García-Tuñón Esther
Published: September 2024

We propose a new framework to characterise yield stress fluids for direct ink writing that enables us to link trends in rheological metrics with printing resolution.
Bulking up: the impact of polymer sterics on emulsion stability
Authors: Mapile Ashley N. , Scatena Lawrence F.
Published: September 2024

At low molecular weights of poly(acrylic acid), conformation of the adsorbed polymer at the oil/water emulsion interface favors entropic disorder. At higher molecular weights, enthalpic backbone-substrate interactions induces polymer ordering.
Activated carbon with composite pore structures made from peanut shell and areca nut fibers as sustainable adsorbent material for the efficient removal of active pharmaceuticals from aqueous media
Authors: Mandal Sujata , Stephen Dayana , Janardhanan Sreeram Kalarical
Published: September 2024

The massive growth in the human population along with advancements in healthcare, have led to various active pharmaceuticals entering into the water stream, causing harmful genotoxic, mutagenic, and ecotoxicological effects on all living organisms.
Molecular and material property variations during the ideal degradation and mechanical recycling of PET
Authors: Fiorillo Chiara , Trossaert Lynn , Bezeraj Erion , Debrie Simon , Ohnmacht Hannelore , Van Steenberge Paul H. M. , D'hooge Dagmar R. , Edeleva Mariya
Published: September 2024

To verify if PET mechanical recycling is feasible, we need to acknowledge chemical and material property variations. This review highlights the relevance of the connectivity of these variations as a function of the number of recycling cycles.
Large-scale synthesis of N-doped carbon spherical shells as high-performance cathode materials for Li–X (X = O2, S, Se) batteries
Authors: Sun Kailing , Deng Xiaocong , Huang Xian , Liao Shijun , Liu Limei , Yang Mei , Wei Tongye
Published: September 2024

A cost-effective, reproducible, and scalable method to produce meso- and macro-porous hollow carbon spheres for high performance Li–X (X = O2, S, Se) batteries.
Oxygen-assisted monodisperse transition-metal-atom-induced graphite phase transformation to diamond: a first-principles calculation study
Authors: Lu Shaohua , Zhang Xiongtao , Chen Chengke , Jiang Meiyan , Li Xiao , Hu Xiaojun
Published: September 2024

Monodisperse transition-metal (TM) inducing shift of sp2-C of graphite to sp3-C of diamond, and graphite phase transformation to diamond by three types of TMs on H-(up) and O-(down) terminated diamond substrates.
Reducing the hydrogen transfer barrier by the introduction of Ru via a constructed Ir–Ru–WO2.72 bridge for highly CO-tolerant hydrogen oxidation
Authors: Yu Xu , Tian Han , Yu Ziyi , Kong Fantao , Chen Chang , Chang Ziwei , Huang Jian , Cui Xiangzhi , Shi Jianlin
Published: September 2024

The IrRu–WO2.72–C catalyst significantly accelerates H* transfer by constructing a special hydrogen transfer pathway and reduces the hydrogen spillover energy barrier from Ir to WO2.72, resulting in excellent HOR performance and CO tolerance.
One-pot spray pyrolysis method for nanostructured cobalt sulfide–C composite microspheres using recovered cobalt sulfuric acid solution and their excellent properties as anode materials for potassium-ion batteries
Authors: Kim Yeong Beom , Jo A Yeon , Kim Seulgi , Jeong Seungo , Kang Yun Chan , Lee Dongju , Park Gi Dae
Published: September 2024

A pioneering synthesis approach for nanostructured cobalt sulfide-C composites from waste materials is proposed. By combining recycling processes with one-pot spray pyrolysis, a cost-effective and efficient synthesis method is achieved.
In situ construction of dual-functional Ni/NixB catalysts for the hydrogenation and dehydrogenation of magnesium hydride
Authors: Liang Hui , Li Wenjiang , Zheng Jie
Published: September 2024

The nickel atoms were introduced into the porous h-BN matrix through Ni–B bonds; this Ni/NixB@MgH2 exhibits an capacity of about 7.0 wt% at 200 °C, releasing H2 of approximately 4.5 wt% H2 within 10 min, with stable reversible cycling.
An insight into separating H2 from natural gas/H2 mixtures using Mg-based systems
Authors: Balcerzak Mateusz , Urbanczyk Robert , Lange Fabian , Helm Francis Anne , Ternieden Jan , Felderhoff Michael
Published: September 2024

We reveal excellent separation of H2 from CH4-rich gas mixtures by magnesium-based hydrides. Moreover, we shed light on the processes accompanying H2 separation, discovering, among others, the formation of a networked MgH2 microstructure.
S-scheme Cs3Bi2Br9/Bi2WO6 heterojunctions for efficient photocatalytic cleavage of C–C bonds in β-1 lignin models
Authors: Jiang Huating , Yang Wencai , Lian Xiao , Liu Minxia , Zhu Mingxiang , Li Huili , Zhang Fang
Published: September 2024

The efficient visible-light-driven cleavage of Cα–Cβ bonds was realized through green and sustainable methods using a lead-free S-scheme perovskite heterojunction.
Enhanced magnetic properties and spin–phonon coupling in Ni-substituted α-Cu2V2O7: the role of bond length, bond angles, and distorted polyhedral structures
Authors: Das A. , Banerjee A. , Tayal A. , Bandyopadhyay S.
Published: September 2024

Ni-Doped Cu2V2O7 exhibits enhanced magnetic hysteresis, zero-field exchange bias, and strong spin–phonon coupling, making it a promising candidate for spintronics applications.
A dual-emission fluorescence coordination polymer for simultaneous quantification of Al3+ and Pb2+ in their mixtures
Authors: Wang Xiaomei , Li Yufen , Liu Lanqing , Tan Zhenqi , Zhou Xinhui , You Yujian , Wang Shi
Published: September 2024

The compound 1 with dual emission bands exhibits different response signals to Al3+ and Pb2+, allowing for separate and simultaneous detection of them. This study establishes a powerful platform for simultaneously quantifying multiple analytes.
Self-powered infrared detection, polarization sensing, and visual synaptic behavior in a multifunctional MoS2/Ta2NiS5 heterojunction
Authors: Ling Shiyu , Hou Pengfei
Published: September 2024

The MoS2/Ta2NiS5 heterojunction constructed in this study can realize the multi-field applications of self-powered infrared detection, polarization sensing and visual synapses. It opens a new prospect of multifunctional optoelectronic devices.
A uniformly coloring electrochromic device based on a cardo fluorene-grafted viologen derivative with high dissolution stability
Authors: Fang Wenjuan , Gu Chang , Yang Guojian , Shi Aiyan , Wei Tianzhi , Zhang Ting , Xiang Chaoyu
Published: September 2024

The conjugated and twisted structure of fluorene-based cardo enabled the FPV-based device to exhibit promising EC properties with a uniform coloring process (coloring difference <7%) and long-term dissolution stability (>22 days).
Electrochemical and spectroscopic characterisation of organic molecules with high positive redox potentials for energy storage in aqueous flow cells
Authors: Cannon Christopher G. , Klusener Peter A. A. , Brandon Nigel P. , Kucernak Anthony R. J.
Published: September 2024

We show that a number of ubiquitous organic molecules used as redox mediators and chemically sensing species can be used as positive couples in electrochemical energy storage.
First Steps Toward Implementation of the Online Test Battery LITMUS-NL: A Usability and Feasibility Study
Authors: Wouda Linda , Boerma Tessel , Gerrits Ellen , Blom Elma
Published: September 2024

Purpose:

Language Impairment Testing in Multilingual Settings (LITMUS) instruments were developed to improve the identification of developmental language disorders in multilingual children. The current study investigated the usability and feasibility of the online Dutch version of several of these instruments (LITMUS-NL) according to speech-language pathologists (SLPs), thereby taking the first steps toward implementation in clinical practice.

Method:

We first conducted a usability study in which 24 SLPs performed the LITMUS-NL tests while using a think-aloud protocol. They subsequently filled out a questionnaire to investigate the degree of usability and added value of LITMUS-NL. After adapting LITMUS-NL based on the results of the usability study, a feasibility study was carried out in which 25 other SLPs each used LITMUS-NL with three multilingual children. Afterward, they completed a feasibility questionnaire and questionnaires about the reactions of the children.

Results:

In the first study, many usability issues emerged, mainly concerning technical problems, instructions, and test construction. Despite these issues, the SLPs evaluated the degree of usability and added value as positive. The feasibility study revealed a lower degree of usability and, despite the adaptations, feasibility issues in the same categories.

Conclusions:

By involving the intended users in the process toward implementing a new product, we identified (and solved) many issues that would interfere with successful implementation in daily clinical practice. A systematic, iterative approach toward implementation helps identify what is deemed important by the intended users of a new product and bridges the gap between research and practice.

Supplemental Material:

https://doi.org/10.23641/asha.26864344
A Labeled Multi‐Bernoulli Filter Based on Maximum Likelihood Recursive Updating
Authors: Song Yuhan , Shen-Tu Han , Lin Junhao , Wei Yizhen , Guo Yunfei
Published: September 2024

A labeled multi‐Bernoulli filter is used to obtain estimates of the identities and states of targets in complex environments. However, when tracking multiple targets in dense clutters, the computational complexity of the traditional labeled multi‐Bernoulli filter will increase exponentially. A labeled multi‐Bernoulli tracking algorithm based on maximum likelihood recursive update is proposed, which can reduce the computational scale while maintaining tracking accuracy. Specifically, when performing posterior estimation, a maximum likelihood recursive update method is proposed to replace the complete enumeration, truncated enumeration, or sampling enumeration methods used in many traditional methods. Furthermore, combined with the Gaussian mixture technique, a maximum likelihood recursive updating labeled multi‐Bernoulli tracking algorithm is constructed. Simulation results demonstrated that the proposed filter obtained a good balance between the tracking accuracy and computational efficiency.
Evaluation of large‐scale cycling environment by using the trajectory data of dockless shared bicycles: A data‐driven approach
Authors: Ni Ying , Wang Shihan , Chen Jiaqi , Feng Bufan , Yu Rongjie , Cai Yilin
Published: September 2024

Cycling is increasingly promoted worldwide, but many urban areas lack satisfactory cycling environments. Assessing these environments is crucial, but existing methods face data challenges for large urban networks. This study proposes a data‐driven framework using dockless shared bicycle data to efficiently evaluate large‐scale cycling environments. First, critical cycling behaviour features that reflect cyclists’ perceptions are identified applying the fuzzy C‐means and random forest model. Then, a distribution‐oriented evaluation method is developed, ensuring the incorporation of cyclist heterogeneity and quantifying the quality differences among road segments by combining statistical analysis with a hierarchical clustering model. The evaluation framework is applied to Yangpu District, Shanghai, using Mobike data covering 114.9 km of cycling roads. Results show that indicators related to speed magnitude and fluctuation are critical, and an experimental study validates the effectiveness of the data‐driven feature extraction method. A minimum trajectory sample size of 260 is required to account for cyclist heterogeneity for one road segment to be evaluated. Further analysis of lower‐performing segments identifies vehicle‐bicycle separation, on‐street parking, and traffic volume as key influencing factors. The rationality of these findings further supports the reliability of the evaluation framework.
A galactic outflow traced by its extended Mg II emission out to a ∼30 kpc radius in the Hubble Ultra Deep Field with MUSE
Authors: Pessa Ismael , Wisotzki Lutz , Urrutia Tanya , Pharo John , Augustin Ramona , Bouché Nicolas F. , Feltre Anna , Guo Yucheng , Kozlova Daria , Krajnovic Davor , Kusakabe Haruka , Leclercq Floriane , Salas Héctor , Schaye Joop , Verhamme Anne
Published: September 2024

We report the discovery of a rare Mg IIλλ2796, 2803 doublet emission halo around a star-forming galaxy with log(M⋆/M⊙) = 10.3 ± 0.3 at z = 0.737 in deep (9.94 h) VLT/MUSE data from the MUSE-HUDF mosaic. While the central region prominently displays an absorption-dominated Mg II doublet characterized by discernible P-Cyg features, our examination reveals a remarkably extended Mg II emission spanning approximately ∼30 kpc from the central galaxy. We introduce a simple outflow radiative transfer modeling scheme based on the Sobolev approximation, and we employed a Bayesian Monte Carlo Markov chain fitting to find the best-fitting parameters that match our data. The model reproduces several key features of the observed Mg II halo and allowed us to constrain the kinematics and geometry of the outflowing gas. Our data are consistent with a biconical wind whose velocity increases with radius, pointing nearly toward the observer, with an opening angle of 59 ± 4°. In general, we find that our outflow model performs better in the inner regions of the galactic wind (≲10 kpc ≈6 half-light radii), reaching a velocity of ∼120 km s−1 at 10 kpc from the central galaxy. However, discrepancies between the data and the model in the outer regions suggest the possible influence of additional mechanisms, such as inflows, satellite interactions, or turbulence, which might significantly shape the circumgalactic medium (CGM) of galaxies at larger impact parameters. This analysis underscores the complexity of galactic outflows and encourages further exploration of the processes governing the dynamics of galactic winds through spatially resolved studies of the CGM.
A background-estimation technique for the detection of extended gamma-ray structures with IACTs
Authors: Wach T. , Mitchell A. , Mohrmann L.
Published: September 2024

Context. Estimation of the number of cosmic-ray-induced background events is a challenging task for Imaging Atmospheric Cherenkov Telescopes (IACTs). Most approaches rely on a model of the background signal derived from archival observations, which is then normalised to the region of interest (ROI) and respective observation conditions using emission-free regions in the observation. However, this is disadvantageous for the analysis of large, extended γ-ray structures, where no sufficient source-free region can be found.

Aims. We aim to address this issue by estimating the normalisation of a three-dimensional background model template from separate, matched observations of emission-free sky regions. As a result, the need for an emission-free region in the field of view of the observation becomes unnecessary.

Methods. To this end, we implemented an algorithm to identify observation pairs with the most closely matching observation conditions. We used the open-source analysis package Gammapy to estimate the background rate, facilitating seamless adaptation of the framework to many γ-ray detection facilities. We employed public data from the High Energy Stereoscopic System (H.E.S.S.) to validate this methodology.

Results. The analysis demonstrates that employing a background rate estimated through this run-matching approach yields results consistent with those obtained using the standard application of the background model template. Furthermore, we confirm the compatibility of the source parameters obtained through this approach with previous publications, and present an analysis employing the background model template approach, along with an estimation of the statistical and systematic uncertainties introduced by this method.
Determination of metallicities of red giant stars using machine learning techniques applied to the narrow and broadband photometry of the S-PLUS survey
Authors: Molina-Jorquera F. , Damke G. , Fernández-Olivares D. , Jaque-Arancibia M. , Almeida-Fernandes F. , Daflon S. , Schoenell W. , Ribeiro T. , Kanaan A. , Torres-Flores S. , de Oliveira C. Mendes
Published: September 2024

Aims. The aim of this study is to obtain metallicities of red giant stars from the Southern Photometric Local Universe Survey (S-PLUS) and to classify giant and dwarf stars using artificial neural networks applied to the S-PLUS photometry.

Methods. We combined the five broadband and seven narrow-band filters of S-PLUS – especially centred on prominent stellar spectral features – to train machine learning algorithms. The training catalogue was made by cross-matching the S-PLUS and Apache Point Observatory Galactic Evolution Experiment 2 (APOGEE-2) survey catalogues. The classification neural network uses the colours (J0378 - u), (J0395 - g), (J0410 - g), (J0515 - g), (J0660 - r), (g - z) and (r - i) as input features, whereas the network for metallicities uses the colours (J0378 - u), (J0395 - g), (J0410 - g), (J0515 - g), (J0660 - r), (u - g) and (r - z) as input features.

Results. The resulting network is capable of identifying ~99% of the giants in the test set. The network for determining the photometric metallicities of giant stars estimates metallicities in the test set a with a standard deviation of σgiants ~ 0.07 dex with respect to the spectroscopic values. Finally, we used the trained artificial neural networks to generate a publicly available catalogue of 523 426 stars classified as red giant stars from S-PLUS, which we used to explore metallicity gradients in the Milky Way.
Assessing realistic binding energies of some essential interstellar radicals with amorphous solid water
Authors: Sil M. , Roy A. , Gorai P. , Nakatani N. , Shimonishi T. , Furuya K. , Inostroza-Pino N. , Caselli P. , Das A.
Published: September 2024

In the absence of laboratory data, state-of-the-art quantum chemical approaches can provide estimates of the binding energy (BE) of interstellar species with grains. Without BE values, contemporary astrochemical models are compelled to utilize wild guesses, often delivering misleading information. Here, we employed a fully quantum chemical approach to estimate the BE of seven diatomic radicals – CH, NH, OH, SH, CN, NS, and NO – that play a crucial role in shaping the interstellar chemical composition, using a suitable amorphous solid water model as a substrate since water is the principal constituent of interstellar ice in dense and shielded regions. While the BEs are compatible with physisorption, the binding of CH in some sites shows chemisorption, in which a chemical bond to an oxygen atom of a water molecule is formed. While no structural change has been observed for the CN radical, it is believed that the formation of a hemibonded system between the outer layer of the water cluster and the radical is the reason for the unusually large BE in one of the binding sites considered in our study. A significantly lower BE for NO, consistent with recent calculations, is obtained, which helps explain the recently observed HONO/NH2OH and HONO/HNO ratios in the low-mass hot corino IRAS 16293–2422 B with chemical models.
The minimal control time for the exact controllability by internal controls of 1D linear hyperbolic balance laws
Authors: Hu Long , Olive Guillaume
Published: September 2024

In this article we study the internal controllability of 1D linear hyperbolic balance laws when the number of controls is equal to the number of state variables. The controls are supported in space in an arbitrary open subset. Our main result is a complete characterization of the minimal control time for the exact controllability property.
Conservative versus surgical therapy for idiopathic and secondary megacolon or megarectum in adults – a retrospective multicentre controlled study
Authors: Schmitz Daniel , Meier Emilia , Axt Steffen , Arlt Gerrit , Kienle Peter , Johannink Jonas , Königsrainer Alfred , Mohammad Owais , Jakobs Ralf , Willis Stefan , Demir Ihsan Ekin , Friess Helmut , Hetjens Svetlana , Ebert Matthias Philip , Reissfelder Christoph , Vassilev Georgi
Published: September 2024

Background Idiopathic and secondary megacolon (MC) and megarectum (MR) in adults is associated with persistent bowel dilatation and reduced intestinal motility. Little is known about the optimal treatment of this rare disease. Therefore, we retrospectively analysed long-term data from these patients in 5 community and university hospitals, focusing on conservative versus surgical treatment.

Methods Patient records from 7/2004 to 9/2021 were screened for colorectal diseases with severe constipation and persistent megacolon ≥ 9.0 cm and/or megarectum ≥ 6.5 cm. Follow up-data was collected through telephone interviews and written surveys. ClinicalTrialsgov NCT04340856.

Results Sixty-seven patients with idiopathic (n=10) and secondary (n=57) MC or MR were identified with only 20 of 67 patients (29.9%) correctly diagnosed. Mean/median age was 64/69 (range 18–93) years. Thirty-two patients were treated with laxative regimens, and 35 underwent surgery (colostomy: n=12, segmental resection, or hemicolectomy: n=10, (sub)total colectomy: n= 13) after conservative treatment attempts in 32/35 (91.4%). The mean/median follow-up was 4.2/2.7 (range 0.1–17.0) years. The readmission rate for MC-associated symptoms was significantly higher after conservative treatment than after surgical therapy at 12 (0.84 vs. 0.36 per patient, p=0.036), 24 (1.00 vs. 0.52, p=0.048) and 36 (1.13 vs. 0.58, p=0.047) months, as was the number of patients with persistent laxative dependence (28/32 (87.5%) vs. 19/33 (57.6%); p = 0.007). Therapy-associated adverse events (Clavien-Dindo classification) were documented more often in surgically treated patients (11/35, 31.4%) (p=0.025).

Conclusion Surgical treatment may be considered earlier if idiopathic or secondary MC or MR is correctly diagnosed, and conservative treatment has been attempted.
Innovative Orbital Periosteum Suturing Technique for Endoscopic Medial Orbital Wall Reconstruction
Authors: Takeda Teppei , Hardison Scott , Omura Kazuhiro , Ishii Yudo , Mori Ryosuke , Kimple Adam J. , Senior Brent A. , Otori Nobuyoshi , Klatt-Cromwell Christine , Thorp Brian D.
Published: September 2024

Background Advances in endoscopic orbital surgery have sparked discussion regarding reconstructive procedures for medial orbital wall defects following tumor removal. This study describes an innovative orbital periosteal suturing technique that addresses the functional and aesthetic concerns created by orbital surgery.

Objective Comprehensive clinical evaluation of a novel orbital periosteal suturing technique for endoscopic medial orbital wall reconstruction.

Methods A retrospective chart review identified five patients who underwent endoscopic transnasal resection and subsequent orbital periosteal suturing for reconstruction. The surgical approach involved a binostril transseptal technique to create a broad surgical corridor. The postoperative follow-up was 13.4 ± 1.8 months.

Results In the five patients, the mean age was 47.6 ± 13.0 years and the lesions were predominantly distributed on the left side (60%). Reconstruction time with the orbital periosteal suture procedure averaged 47.2 ± 6.6 minutes, employing four to five stitches. No patients experienced short-term complications such as visual acuity defect, new or exacerbated diplopia, or cranial nerve palsy within 2 weeks, and no long-term complications such as enophthalmos or prolonged diplopia were observed.

Conclusion Orbital periosteal suturing is an effective and resource-efficient technique for endoscopic reconstruction of the medial orbital wall. Surgeons may consider this method among the available options for orbital reconstruction, representing a novel advancement in the field.
Practical Multigram Approach to Conformationally Constrained α-Proline-Based Building Blocks with γ-Spiro Conjunction
Authors: Volochnyuk Dmytro M. , Ryabukhin Serhiy V. , Iermolenko Ievgenii A. , Kolosov Oleksii S. , Ostapchuk Eugeniy N. , Lega Dmitry A. , Derkach Nikita O. , Levchenko Kostiantyn V. , Makhankova Valeriya G. , Rozhenko Alexandr B.
Published: September 2024

Unusual amino acids have arisen as an indispensable instrument at the disposal of modern medicinal chemistry. While extensively exploited as building blocks in the search for new pharmaceuticals, their application goes far beyond. They are currently involved in explorations of the structure and conformational mobility of peptides, modification and amplification of peptidomimetic activity, and others. Herein, we report an effective synthetic approach to nonplanar, conformationally restricted, sp3-enriched spirocyclic α-prolines. The protocol employs readily available nitrile-based starting materials and conventional experimental procedures. The synthetic sequence is concise and includes three principal stages (one of them a four-step telescopic process). The reactions proceed on a multigram scale affording the target prolines in overall good yields. The possibility of chiral separation of the synthesized racemic spiro prolines to both pure enantiomers is shown. The building blocks synthesized in the study are expected to have practical uses in the field of medicinal chemistry.
Rapid Whole-Genome Sequencing in Acutely Ill Children: A Single Pediatric Center Experience
Authors: Totapally Balagangadhar R. , Jayakar Parul , Diaz-Barbosa Magaly , Sasaki Jun , Jayakar Anuj , Sendi Prithvi , Soler Diana , Janvier Michelin , Espinal Paula , Gupta Apeksha , Salyakina Daria
Published: September 2024

The aim of this study was to describe the turnaround time, diagnostic yield, and clinical impact of rapid whole-genomic sequencing (rWGS). We conducted a prospective observational study in acutely ill children (0–21 years) with an undiagnosed, potentially genetic abnormality in a children's hospital. A phenotype-prioritized analysis approach for rWGS was utilized. The turnaround times, diagnostic yield, number of genes detected, inheritance pattern, zygosity, and the clinical impact of positive or negative tests were analyzed. Out of a total of 109 children, 92 abnormal (pathogenic or likely pathogenic) gene variants were detected in 60 (55%) patients. There were 45 neonates, 35 infants, and 29 children. The admission location was 49.5, 34.9, and 15.6% in the pediatric intensive care unit (PICU), neonatal intensive care unit (NICU), and cardiac intensive care unit (CICU), respectively. The median (interquartile range [IQR]) times for the return of preliminary and final results were 3 (2–5) and 10 (6–14) days, respectively. With ultra-rapid processing, the median time to final results was shorter (5 [3–7] vs. 12 [7.75–15] days). Neurologic issues were the most common underlying admission diagnoses. The diagnostic yield for a causative gene was 47.7%. The diagnostic yield was not different based on age group or location of admission but higher in metabolic issues (78.6 vs. 43.2%; odds ratio [OR]: 4.8; 95% confidence interval [CI]: 1.3–18.4). There was a change in clinical management in 39.4%. In acutely ill children with undiagnosed conditions and with clinical suspicion of a genetic disorder, rWGS detected gene variants in 55% with a diagnostic yield of 47.7% and resulted in a change in the management in 39.4%. The diagnostic yield in patients with metabolic conditions was the highest.
Time-dependent probability density functions and information geometry in a stochastic prey–predator model of fusion plasmas
Authors: Fuller Patrick , Kim Eun-jin , Hollerbach Rainer , Hnat Bogdan
Published: September 2024

A stochastic, prey–predator model of the low to high confinement transition is presented. The model concerns the interaction of a turbulent fluctuation amplitude, zonal flow shear, and the ion density gradient. Delta-correlated noise terms are used to construct Langevin equations for each of the three variables, and a Fokker–Planck equation is subsequently derived. A time-dependent probability distribution function is solved and a number of diagnostic quantities are calculated from it, including the information rate and length. We find the marginal probability distribution functions to be strongly non-Gaussian and frequently multi-modal, showing the coexistence of dithering and H-mode solutions over time. The information rate and length are shown to be useful diagnostics to investigate self-regulation between the variables, particularly the turbulence and zonal flow shear.
Effects of irradiation damage on the hardness and elastic properties of quaternary and high entropy transition metal diborides
Authors: Khanolkar Amey , Datye Amit , Zhang Yan , Dennett Cody A. , Guo Weiming , Liu Yang , Weber William J. , Lin Hua-Tay , Zhang Yanwen
Published: September 2024

Multi-principal component transition metal (TM) diborides represent a class of high-entropy ceramics (HECs) that have received considerable interest in recent years owing to their promising properties for extreme environment applications that include thermal/ environmental barriers, hypersonic vehicles, turbine engines, and next-generation nuclear reactors. While the addition of chemical disorder through the random distribution of TM elements on the cation sublattice has offered opportunities to tailor elastic stiffness and hardness, the effects of irradiation-induced structural damage on the physical properties of these complex materials have remained largely unexplored. To this end, changes in the hardness and elastic moduli of a high-entropy TM diboride (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 and three of its quaternary subsets following irradiation with 10 MeV gold (Au) ions to fluences of up to 6 × 1015 Au cm−2 are investigated at the micrometer and sub-micrometer length-scales via the dispersion of laser-generated surface acoustic waves (SAW) and nanoindentation, respectively. The nanoindentation measurements show that the TM diborides exhibit an initial increase in hardness following irradiation with energetic Au ions, with a subsequent decrease in hardness following further irradiation. One quaternary composition, (Hf1/3Ta1/3Ti1/3)B2, exhibits a notable exception to the trend and continues to exhibit an increase in hardness with ion irradiation fluence. Although differences in the absolute values of the effective elastic moduli obtained from the measured SAW dispersion and nanoindentation are observed (and attributed to microstructural variations at the measurement length-scale), both techniques yield similar trends in the form of an initial reduction and subsequent saturation in the elastic modulus with increasing ion irradiation fluence. The quaternary TM diboride (Hf1/3Ta1/3Ti1/3)B2 again exhibits a departure from this trend. The high-entropy TM diboride (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 exhibits the greatest recovery in hardness and modulus when irradiated to high ion fluences following initial changes at low fluence, indicating superior resistance to radiation-induced damage over its quaternary counterparts. Opportunities for designing HECs with superior hardness and modulus for enhanced radiation resistance (compared to their single constituent counterparts) by tailoring chemical disorder and bond character in the lattice are discussed.
Atomistic simulation study of Li5GaO4 for lithium-ion batteries
Authors: Mathushan Sathiyamoorthy , Abiman Poobalasingam , Iyngaran Poobalasuntharam , Kuganathan Navaratnarajah
Published: September 2024

The advancement of rechargeable batteries for electronic devices requires continuous development of innovative materials for anodes, cathodes, and electrolytes. Li5GaO4 stands out as a promising electrode material for lithium-ion batteries, demonstrating swift Li-ion conductivity. Employing sophisticated computational simulation techniques based on classical potentials, we investigate the defect, diffusion, and dopant characteristics of Li5GaO4. Our simulations reveal that the Li Frenkel defect process possesses a minimum energy of 1.00 eV, while the Li–Ga anti-site isolated defect exhibits a higher energy. The Li–Ga anti-site cluster defect is favored over the Li–Ga anti-site isolated defect due to an exothermic binding of isolated defects forming a cluster (−2.28 eV). The projected long-range Li diffusion pathway aligns along the c-axis, featuring an activation energy of 0.42 eV. Notably, Na and Al emerge as the most promising isovalent dopants for the Li and Ge sites, respectively, with solution energies of −0.92 and 3.62 eV. Furthermore, the introduction of Si doping at the Ga site facilitates the formation of Li vacancies. This study offers crucial insights into the design of advanced materials, improving the capacity and performance of lithium-ion batteries, particularly addressing challenges associated with liquid electrolytes by utilizing solid electrolytes.
Molten-salt synthesized MXene for catalytic applications: A review
Authors: Zhang Zhongyue , Ji Yuan , Jiang Qiu , Xia Chuan
Published: September 2024

Two-dimensional MXenes, characterized by their exceptional electrical conductivity, extensive specific surface area, and intricate surface chemistry, serve as both effective catalysts and ideal supports for various catalytic applications. However, the prevalent method of synthesizing MXenes involves the selective etching of A-layer atoms from MAX phases using hydrofluoric acid (HF), which, due to its hazardous nature, significantly restricts large-scale production. Recently, the molten salt method has emerged as a promising alternative. This method, renowned for its safety and versatility, eliminates the need for HF and exploits the diversity of molten salts to meticulously control the surface chemistry and structure of MXenes. By doing so, it facilitates the introduction of functional groups on the MXene surface terminations that are challenging to achieve with HF etching. Consequently, this leads to tailored electronic properties and enhanced chemical reactivity in the synthesized materials. This paper comprehensively reviews several techniques for synthesizing MXene in molten salt media, including the basic molten salt method, molten salt-shield synthesis, and molten-salt-assisted electrochemical etching. Moreover, it highlights that MAX phases, serving as precursors for MXenes, play a critical role in defining the properties of the resultant MXene. Efforts to synthesize MAX phases by molten salt method are also thoroughly examined. The review concludes with a discussion on the catalytic applications of MXene synthesized via molten salt etching method, particularly in the fields of electrocatalysis and photocatalysis, underscoring the extensive potential of this innovative material in cutting-edge catalytic applications.
Magnetic relaxometry of methemoglobin by widefield nitrogen-vacancy microscopy
Authors: Lamichhane Suvechhya , Guevara Evelyn Carreto , Fescenko Ilja , Liou Sy-Hwang , Lai Rebecca Y. , Laraoui Abdelghani
Published: September 2024

Hemoglobin (Hb) is a multifaceted protein, classified as a metalloprotein, chromoprotein, and globulin. It incorporates iron, which plays a crucial role in transporting oxygen within red blood cells. Hb functions by carrying oxygen from the respiratory organs to diverse tissues in the body, where it releases oxygen to fuel aerobic respiration, thus supporting the organism's metabolic processes. Hb can exist in several forms, primarily distinguished by the oxidation state of the iron in the heme group, including methemoglobin (MetHb). Measuring the concentration of MetHb is crucial because it cannot transport oxygen; hence, higher concentrations of MetHb in the blood causes methemoglobinemia. Here, we use optically detected magnetic relaxometry of paramagnetic iron spins in MetHb drop-cast onto a nanostructured diamond doped with shallow high-density nitrogen-vacancy (NV) spin qubits. We vary the concentration of MetHb in the range of 6 × 106–1.8 × 107 adsorbed Fe+3 spins per micrometer squared and observe an increase in the NV relaxation rate Γ1 (=1/T1, where T1 is the NV spin lattice relaxation time) up to 2 × 103 s−1. NV magnetic relaxometry of MetHb in phosphate-buffered saline solution shows a similar effect with an increase in Γ1 to 6.7 × 103 s−1 upon increasing the MetHb concentration to 100 μM. The increase in NV Γ1 is explained by the increased spin noise coming from the Fe+3 spins present in MetHb proteins. This study presents an additional usage of NV quantum sensors to detect paramagnetic centers of biomolecules at volumes below 100 picoliter.
Bragg coherent diffractive imaging for defects analysis: Principles, applications, and challenges
Authors: Sun Yifei , Singer Andrej
Published: September 2024

The ability to visualize crystalline defects and lattice distortions at the nanoscale holds profound implications for enhancing material properties and optimizing their design. Bragg coherent diffractive imaging (BCDI) emerged as a powerful technique due to its simplicity and high sensitivity to lattice strains. This review examines recent advancements in BCDI, highlighting its capability to uncover defects under various experimental conditions. It discusses fundamental principles and data analysis intricacies as well as BCDI's applications in characterizing structural and functional materials. Furthermore, it offers perspectives on the current limitations of BCDI and the potential implications of synchrotron upgrades. By providing these insights, the review aims to enhance the role of BCDI in advancing materials science and nanotechnology.
Structural transitions of a semi-flexible polyampholyte
Authors: Palariya Rakesh , Singh Sunil P.
Published: September 2024

Polyampholytes (PAs) are charged polymers composed of positively and negatively charged monomers along their backbone. The sequence of the charged monomers and the bending of the chain significantly influence the conformation and dynamical behavior of the PA. Using coarse-grained molecular dynamics simulations, we comprehensively study the structural and dynamical properties of flexible and semi-flexible PAs. The simulation results demonstrate a flexible PA chain, displaying a transition from a coil to a globule in the parameter space of the charge sequence. In addition, the behavior of the mean-square displacement (MSD), denoted as ⟨(Δr(t))2⟩, reveals distinct dynamics, specifically for the alternating and charge-segregated sequences. The MSD follows a power-law behavior, where ⟨(Δr(t))2⟩ ∼ tβ, with β ≈ 3/5 and β ≈ 1/2 for the alternating sequence and the charge-segregated sequence in the absence of hydrodynamic interactions, respectively. However, when hydrodynamic interactions are incorporated, the exponent β shifts to ∼3/5 for the charge-segregated sequence and 2/3 for the well-mixed alternating sequence. For a semi-flexible PA chain, varying the bending rigidity and electrostatic interaction strength (Γe) leads to distinct, fascinating conformational states, including globule, bundle, and torus-like conformations. We show that PAs acquire circular and hairpin-like conformations in the intermediate bending regime. The transition between various conformations is identified in terms of the shape factor estimated from the ratios of eigenvalues of the gyration tensor.
A magnetic diagnostic suite for the Pegasus-III experiment
Authors: Reusch J. A. , Aslin M. W. , Bongard M. W. , Diem S. J. , Goetz J. A. , Nornberg M. D. , Rajendra A. S. , Redd S. , Rodriguez Sanchez C. , Sassella R. K. , Sontag A. C. , Weberski J. D. , Winz G. R.
Published: September 2024

Pegasus-III is an ultralow aspect ratio spherical tokamak providing a dedicated US experiment for comparative solenoid-free startup studies. A new magnetic diagnostic suite for equilibrium and low frequency (<200 kHz) magnetohydrodynamic mode analysis has been installed. These new diagnostics address the significant challenges of measuring magnetic field in a high noise environment with the majority constrained to fit in an 8 mm diagnostic gap on the high field side. Electrostatic switching noise generated by the 16 independent current feedback-controlled power supplies produces dVcm/dt ∼ 1 kV/μs and volt level common mode noise on the magnetics. Immunity to this switching noise is accomplished through differential signal runs and signal processing, along with end-to-end electromagnetic interference shielding. The magnetic measurements are simultaneously digitized at 1 MHz and conditioned by precision 8 pole Butterworth filters with a corner frequency of 200 kHz to prevent aliasing down to the 16-bit level over the full passband. Ex-vessel calibrations of the Bp coils were completed with a typical uncertainty of <0.5%. Stray toroidal field pickup from coil misalignment or positioning errors is corrected using a physics-based model. Comparisons of the corrected measurements to modeling agree to within 1.3% on average. This is within the 1.5% measurement uncertainty that a sensitivity analysis determined is needed for accurate fast boundary and equilibrium reconstruction.
Comparison of optimized effective potential with inverse Kohn–Sham method for Hartree–Fock exchange energy
Authors: Takahashi Hideaki
Published: September 2024

The inverse Kohn–Sham (inv-KS) density-functional theory for the electron density of the Hartree–Fock (HF) wave function was revisited within the context of the optimized effective potential (HF-OEP). First, we clarify the relationship between the inv-KS and the HF-OEP within the framework of the potential-functional theory. The similarities and the differences of the approaches are then discussed on the basis of their methodological details, which motivates comparisons of the wave function provided by each method. Next, the real-space grid implementations of the inv-KS and the HF-OEP are addressed for the comparisons. The total HF energies EHF[{φiinv-KS}] for the wave functions φiinv-KS on the effective potentials optimized by the inv-KS are computed for a set of small molecules. It is found that the mean absolute deviation (MAD) of EHF[{φiinv-KS}] from the HF energy is clearly smaller than the MAD of EHF[{φiOEP}], demonstrating that the inv-KS is advantageous in constructing the detailed structure of the exchange potential υx as compared with the HF-OEP. The inv-KS method is also applied to an ortho-benzyne radical known as a strongly correlated polyatomic molecule. It is revealed that the spin populations on the atomic sites computed by the UHF calculation can be faithfully reproduced by the wave functions on the inv-KS potential.