bluuebunny/crossref_metadata_2025 huggingface dataset:
Sex-dependent effects of canagliflozin and dapagliflozin on hemostasis in normoglycemic and hyperglycemic mice
Authors: Marcińczyk Natalia , Misztal Tomasz , Chabielska Ewa , Gromotowicz-Popławska Anna
Published: January 2023

Sodium-glucose cotransporter 2 inhibitors (SGLT2i) are antihyperglycemic drugs that decrease mortality from cardiovascular diseases. However, their effects on hemostasis in the cardioprotective effects have not been evaluated. Therefore, the effects of canagliflozin (CANA, 100 mg/kg, p.o.) and dapagliflozin (DAPA, 10 mg/kg, p.o.) on the parameters of hemostasis were investigated in female and male normoglycemic and streptozotocin (180 mg/kg, i.p.)-induced diabetic mice. CANA and DAPA reduced platelet activity in thrombus in male and female mice both normoglycemic and diabetic. CANA decreased thrombus formation in diabetic male mice, and platelet activation to ADP in diabetic female and male mice. Activation of fibrinolysis was observed in female mice, both normoglycemic and diabetic. DAPA reduced thrombus formation in diabetic male and female mice, and decreased platelet activation to ADP and fibrin formation in diabetic male mice. DAPA increased fibrin formation in normoglycemic female mice and activated fibrinolysis in diabetic female mice. CANA and DAPA exerted sex-specific effects, which were more pronounced in hyperglycemia. The antithrombotic effect of CANA and DAPA was more noticeable in male mice and could be due to platelet inhibition. The effect on coagulation and fibrinolysis was not clear since an increased coagulation and fibrinolysis were observed only in female mice.
Partial collapse of DNA tetrahedron for miRNA assay with duplex-specific nuclease-assisted amplification
Authors: Zhu Jinwen , Guo Zhenzhen , Cui Jinjiang , Miao Peng
Published: January 2023

Partial disassembly of DNA tetrahedron is designed for the highly sensitive electrochemical detection of target miRNA, which is triggered by target and amplified by duplex-specific nuclease.
Engineering orthotopic tumor spheroids with organ-specific vasculatures for local chemoembolization evaluation
Authors: Gao Yanan , Xiao Jingyu , Chen Zijian , Ma Yutao , Liu Xiaoya , Yang Dishuang , Leo Hwa Liang , Yu Hanry , Kong Jian , Guo Qiongyu
Published: January 2023

An orthotopic liver tumor spheroid model that captures the organ-level complexity of vasculature systems and the extracellular matrix is developed to evaluate transcatheter arterial chemoembolization treatment.
A germanimidoyl chloride: synthesis, characterization and reactivity
Authors: Li Tong , Zhang Li , He Yuhao , Chen Yizhen , Wang Dongmin , Liu Jingjing , Tan Gengwen
Published: January 2023

The first germanimidoyl chloride was synthesized, which could be facilely functionalised to yield a germanimine or an amide lithium salt.
Downregulation of gene expression in hypoxic cancer cells by an activatable G-quadruplex stabiliser
Authors: Uyar Busra , Ozsamur Nezahat Gokce , Celik Fatma Secer , Ozbayram Ilkyaz , Erbas-Cakmak Sundus
Published: January 2023

A BODIPY-based hypoxia-activatable G-quadruplex ligand is developed. Significant hypoxia-dependent decrease in hif-1α, c-myc and bcl-2 expression is observed.
Peptomer substrates for quantitative pattern-recognition sensing of proteases
Authors: Austin Mariah J. , Schunk Hattie C. , Ling Natalie , Rosales Adrianne M.
Published: January 2023

Unique patterns in the degradation of peptomer substrates are extracted to classify proteases and determine their concentration. This work establishes proteolysis as mechanism to generate features for pattern-recognition sensing.
An anti-poisoning nanosensor for in situ monitoring of intracellular endogenous hydrogen sulfide
Authors: Chen Xi , Wu Wen-Tao , Jiao Yu-Ting , Kang Yi-Ran , Zhang Xin-Wei , Huang Wei-Hua
Published: January 2023

We develop MoS2 and quercetin functionalized nanoelectrodes with excellent electrocatalytic and anti-sulfur poisoning performance for H2S detection. Utilizing such nanosensors, the accurate quantification of intracellular endogenous H2S was achieved.
Pre-targeting amyloid-β with antibodies for potential molecular imaging of Alzheimer's disease
Authors: Morgan Katherine A. , de Veer Michael , Miles Luke A. , Kelderman Cormac A. A. , McLean Catriona A. , Masters Colin L. , Barnham Kevin J. , White Jonathan M. , Paterson Brett M. , Donnelly Paul S.
Published: January 2023

Amyloid-β antibodies were modified to incorporate trans-cyclooctene functional groups. Radiolabeled copper-64 probes, which can cross the blood–brain barrier and contain a 1,2,4,5-tetrazine functional group, react with the modified antibodies.
Synthesis of a ZnO nanowire array within minutes
Authors: Zhou Huiqin , Feng Anlin , Ji Shanshan , Hu Yidong , Li Qingyang
Published: January 2023

A ZnO nanowire array was synthesized within 10 minutes, through electrodeposition of a Zn nanocrystal coating followed by a microwave hydrothermal treatment.
Terbium(iii)-based coordination polymer with millimeter-size single crystals and high selectivity and sensitivity for folic acid
Authors: Zhao Xiaoyang , Wu Jianfeng , Tian Wei
Published: January 2023

Terbium(iii)-based coordination polymer with millimeter-size single crystals and high selectivity and sensitivity for folic acid.
Towards de novo design of transmembrane α-helical assemblies using structural modelling and molecular dynamics simulation
Authors: Niitsu Ai , Sugita Yuji
Published: January 2023

This review discusses a potential new approach to de novo design of membrane proteins aided by advanced molecular dynamics simulations.
Aluminium ion doping mechanism of lithium thiophosphate based solid electrolytes revealed with solid-state NMR
Authors: Qu Hongtao , Wang Yantao , Ju Jiangwei , van Eck Ernst R. H. , Cui Guanglei , Kentgens Arno P. M.
Published: January 2023

Doping β-Li3PS4 by adding Al2S3 beyond solubility limit induces highly conductive Li7P3S11 phase and an amorphous fraction improving lithium conductivity.
Anin silicostudy of the selective adsorption and separation of CO2from a flue gas mixture (CH4, CO2, N2) by ZnLi5+clusters
Authors: Sarmah Kangkan , Purkayastha Siddhartha K. , Kalita Amlan J. , Guha Ankur K.
Published: January 2023

Quantum chemical calculations predict that ZnLi5+cluster can selectively adsorb CO2molecules from the flue gas mixture and can be used as an excellent CO2separating material.
Zinc-motivated Fe/Fe5C2/Fe1−xS@Fe–N–C active sites grown on N-doped porous carbon toward efficient oxygen reduction reaction in zinc-air batteries
Authors: Ye Qilong , Li Mengwei , Hou Sanying , Deng Yijie , Luo Junming , Tian Xinlong
Published: January 2023

An Fe/Fe5C2/Fe1−xS@Fe–N–C embedded in porous carbon electrocatalyst with good oxygen reduction reaction activity is prepared via a facile solid-phase strategy.
Metastable-phase platinum oxide for clarifying the Pt–O active site for the hydrogen evolution reaction
Authors: Yang Haiwei , Ji Yujin , Shao Qi , Zhu Wenxiang , Fang Miaomiao , Ma Mengjie , Liao Fan , Huang Hui , Zhang Yi , Yang Junjun , Fan Zhenglong , Li Youyong , Liu Yang , Shao Mingwang , Kang Zhenhui
Published: January 2023

A new phase of 1T-phase platinum oxide exhibits a record acidic HER activity. A mechanism whereby the [Pt–O] active site can be easily attacked by protons to form the Pt–H intermediate state during the HER is proposed.
Evaluating the use of chemically modified clinoptilolite zeolite for the simultaneous recovery of ammonium and phosphate from blackwater
Authors: Castro Cynthia J. , Shyu Hsiang-Yang , Hoque Ben , Yeh Daniel H.
Published: January 2023

Clinoptilolite zeolite was chemically modified with sodium, calcium, or magnesium to comparatively study the physical recovery of ammonium and phosphates from simulated blackwater.
Non-thermal processing of cashews: irradiation reduces allergenicity by altering the structure of Ana o 3
Authors: Shen Yunpeng , Yu Tian , Wang Zhongliang , Li Xin , Wu Yong , Chen Hongbing
Published: January 2023

We report the effect of irradiation treatment of purified Ana o 3 on its structure and allergenicity.
Rapid access to molecular complexity from bioderived 5-HMF derivativesviacascade cycloadditions
Authors: Averochkin Gleb M. , Gordeev Evgeniy G. , Kucherov Fedor A. , Ananikov Valentine P.
Published: January 2023

Dimeric 5-HMF derivatives have been used in a cascade 2 × [4 + 2] cycloaddition reaction with alkynes leading to a drastic increase in molecular complexity. The reaction proceeds under thermodynamic control, diastereoselectively and regioselectively.
Linear diketones as next-generation biomass-derived platform molecules: from heterogeneous catalytic synthesis to supply of high-end chemicals
Authors: Yu Zhihao , Guo Mengyan , Wang Jingfei , Xiong Jian , Li Xiaoyun , Zhang Rui , Qiao Yina , Han Jinfeng , Lu Xuebin
Published: January 2023

This review presents the heterogeneous synthesis system and valorization routes of biomass-derived linear diketones as next-generation platform molecules.
Doppler-free ablation fluorescence spectroscopy of Ca for high-resolution remote isotopic analysis
Authors: Miyabe Masabumi , Kato Masaaki , Hasegawa Shuichi
Published: January 2023

We observed Doppler-free fluorescence spectra using ablation plumes. From the lineshape analyses the detailed collisional process in the ablation plume was revealed and the isotopic analysis for nuclides with small isotope shifts was demonstrated.
Design of functional nanoparticles by microfluidic platforms as advanced drug delivery systems for cancer therapy
Authors: Fabozzi Antonio , Della Sala Francesca , di Gennaro Mario , Barretta Marco , Longobardo Gennaro , Solimando Nicola , Pagliuca Maurizio , Borzacchiello Assunta
Published: January 2023

Nanoparticle systems are functional carriers that can be used in the cancer therapy field for the delivery of a variety of hydrophobic and/or hydrophilic drugs.
Imidazole-based fluorescent probes: concomitant effects of N1 substitution and lone pair on selective recognition of picric acid
Authors: Nayak Sandhya Rani , Patel Sabita , Vaidyanathan Sivakumar
Published: January 2023

A series of imidazole-based luminophores with N1-functionalization have been synthesized for selective recognition of nitroaromatic compounds.
Launching directional hypersonic surface waves in monolithic gallium phosphide nanodisks: two holes are better than one
Authors: Yan Yongxian , Zhu Tao , Zhao Qiancheng , Berté Rodrigo , Li Yi
Published: January 2023

Hypersonic figure-of-merit of Gallium Phosphide antennas can surpass that of plasmonic nanosystems, leading to unidirectional surface acoustic waves (SAWs) as well as the generation of orbital angular momentum with designed clustered nanoantennas.
Halide-driven polymorph selectivity in the synthesis of MnX (X = S, Se) nanoparticles
Authors: Gendler Danielle , Bi Jiaying , Mekan Deep , Warokomski Ashley , Armstrong Cameron , Hernandez-Pagan Emil A.
Published: January 2023

Polymorph selectivity controlled by halide precursor.
Trends in energy and charge transfer in 2D and integrated perovskite heterostructures
Authors: Aftab Sikandar , Iqbal Muhammad Zahir , Hegazy Hosameldin Helmy , Azam Sikander , Kabir Fahmid
Published: January 2023

Two-dimensional (2D) van der Waals (vdW) heterostructured transition metal dichalcogenides (TMDs) open up new possibilities for a wide range of optoelectronic applications.
Bio-inspired, UV-blocking, water-stable and antioxidant lignin/cellulose films combining high strength, toughness and flexibility
Authors: Cui Boyu , Liu Liangxian , Li Shuang , Wang Wen , Tan Lei , Liu Chaodong , Wang Weihong
Published: January 2023

Lignocellulosic films with good properties are prepared by constructing sacrificial networks of hydrogen and coordination bonds, and are expected to be used in several emerging fields.
Dual modification of Ti3C2Tx MXene hybridization and cut-off voltage adjustment for MoS2 to achieve stable sodium storage performance
Authors: Li Jiabao , Tang Shaocong , Yuan Quan , Hao Jingjing , Li Ziqian , Wang Tianyi , Wang Chengyin , Pan Likun
Published: January 2023

The dual modification of MXene hybridization and cut-off voltage adjustment endows MoS2/Ti3C2Tx with enhanced reaction kinetics and satisfactory electrochemical performance.
Increased photocorrosion resistance of ZnO foams via transition metal doping
Authors: Warren Zachary , Wenk Jannis , Mattia Davide
Published: January 2023

Practical use of ZnO is hindered by its low resistance to photocorrosion in water, which leads to metal leaching and loss of performance over time. Here we demonstrate how metal doping can significantly increase ZnO's resistance to photocorrosion.
S/N codoped carbon nanotubes as an efficient ORR electrocatalyst for zinc–air batteries
Authors: Li Hong-Cheng , Ji Peng-Cheng , Teng Yang , Jia Hai-Lang , Guan Ming-Yun
Published: January 2023

An S/N codoped carbon nanotube was prepared as an efficient ORR catalyst, and its performance is almost comparable to that of commercial Pt/C.
Polymorph- and molecular alignment-dependent lasing behaviors of a cyano-substituted thiophene/phenylene co-oligomer
Authors: Jinjyo Tomomi , Mizuno Hitoshi , Sasaki Fumio , Yanagi Hisao
Published: January 2023

Four types of BP2T-CN crystals with different molecular orientations and crystal morphologies were obtained by changing the crystal preparation method.
Spacer length effect of tributylsilyl-terminated side chains on the properties of poly(diketopyrrolopyrrole-alt-terthiophene)s
Authors: Wang Zhongli , Xu Chenhui , Liang Ziqi , Dong Weijia , Deng Yunfeng , Han Yang , Geng Yanhou
Published: January 2023

The spacer length effect of seven poly(DPP-alt-terthiophene)s with tributylsilylalkyl side chains was systematically studied, and the polymer SiC6 exhibited the best device performance with a reliable hole mobility up to 2.69 cm2 V−1 s−1 from o-xylene.
Multi-stimuli responsive (l-tartrato)oxovanadium(v) complex salt with ferroelectric switching and thermistor properties
Authors: Dunatov Marko , Puškarić Andreas , Androš Dubraja Lidija
Published: January 2023

A complex salt of tetraethylammonium cations and anions consisting of an inorganic {V4O8} core chelated with l-tartaric acid undergoes structural transformations triggered by changes in humidity and temperature, giving rise to switchable properties.
New N-acyl- as well as N-phosphonoylmethyl- and N-phosphinoylmethyl-α-amino-benzylphosphonates by acylation and a tandem Kabachnik–Fields protocol
Authors: Varga Petra Regina , Karaghiosoff Konstantin , Sári Éva Viktória , Simon András , Hegedűs László , Drahos László , Keglevich György
Published: January 2023

New derivatives were synthesized by the acylation of α-amino-benzylphosphonates, and by reacting them in a second Kabachnik–Fields condensation.
Energy efficiency maximisation for STAR‐RIS assisted full‐duplex communications
Authors: Guan Pengxin , Wang Yiru , Yu Hongkang , Zhao Yuping
Published: January 2023

Reconfigurable intelligent surface (RIS) has emerged as a promising technique for enhancing the performance of wireless networks. However, the traditional reflecting‐only RIS requires that the transmitter and receiver ought to be on the same side of the RIS, limiting the flexibility of RIS deployment. To overcome this drawback, a new simultaneous transmission and reflection reconfigurable intelligent surface (STAR‐RIS) has been proposed. Different from STAR‐RIS assisted half‐duplex systems in the existing literature, this work investigates a novel STAR‐RIS aided full‐duplex (FD) communication system. An FD base station (BS) communicates with an uplink (UL) user and a downlink user simultaneously over the same time‐frequency dimension assisted by a STAR‐RIS. The authors aim to maximise the energy efficiency by jointly optimising the transmit power of the BS and the UL user and the passive beamforming at the STAR‐RIS. The authors decouple the non‐convex problem into two subproblems and optimise them iteratively. The Dinkelbach's method is used to solve the power optimisation subproblem, whereas the penalty‐based method and successive convex approximation are applied to design the passive beamforming. The convergence and complexity of the proposed algorithm are also analysed. The simulation results demonstrate the superior performance of the proposed scheme compared with other baseline schemes.
Joint correction method for ionospheric phase pollution of high‐frequency sky‐surface wave radar based on adaptive optimal path
Authors: Li Yajun , Wang Zhuoqun , Zhang Wenhao , Lu Zhuhao , Xu Lin , Wang Zhicheng
Published: January 2023

The high‐frequency (HF) hybrid sky‐surface wave system is a new early warning radar. However, due to the influence of bistatic angle and ionospheric phase path disturbance, the echo spectrum will be widened, which seriously affects the ability of detecting slow targets of ships. In view of the overlapping of positive and negative Bragg broadening peaks caused by the large amplitude ionospheric phase path disturbance in the echo spectrum of HF sky‐surface wave radar, a joint correction method of ionospheric phase pollution based on adaptive optimal path is proposed in this paper. Firstly, the time‐frequency spectrum polluted by ionospheric phase is obtained by high resolution time‐frequency MUSIC transform, then the ionospheric phase disturbance curve in the time spectrum of polluted echo is extracted by the proposed adaptive optimal path method, and then the polluted echo is initially compensated to obtain the sharpened ocean echo spectrum. Finally, the residual phase of pollution curve is estimated by the Phase Gradient Autofocus method, and then the pollution echo is accurately corrected. The results of theoretical and measured data show that this method is effective in correcting the overlapping of positive and negative Bragg broadening peaks caused by serious ionospheric phase pollution.
Celestial frame tie from simulations using phase referencing to GNSS satellites
Authors: Liu L. , Heinkelmann R. , Liu T. , Liu J. , Sun M. , Zhang B. , Ma Y. , Li J. , Lv Z. , Schuh H. , Xu G.
Published: January 2023

Aims.For decades now, researchers have been looking for a way to tie the kinematic and dynamic reference frames. Certain worldwide organizations have looked to using co-location in space, combining various techniques. Given the long list of possible applications of the Global Navigation Satellite System (GNSS), it is worthwhile investigating the connection between the most accurate and stable International Celestial Reference Frame (ICRF) and the Earth-centered Celestial Inertial reference frame (ECI) used in GNSS data processing.

Methods.We simulated phase-referencing observations of GNSS satellites and nearby radio source calibrators to realize the connection between the two celestial reference frames. We designed two schemes for observation plans. One scheme is to select the satellite target when it can be observed by the greatest number of stations in order to obtain high-precision positioning. During each scan, we employ four regional networks to simultaneously track four chosen satellites. The alternative scheme is to observe satellite orbits of as many satellites as possible on different daily observations. In addition, to test the two schemes, we used Monte Carlo methods to generate 1000 groups of random errors in the simulation.

Results.Finally, we estimate the right ascension and declination offsets (∆α, ∆δ) of GNSS satellites in the ICRF, and then derive frame tie parameters based on those results: three global rotation angles (A1,A2,A3). The celestial angular offset results assessed from the former scheme show that this scheme leads to high precision of namely 1 mas, while the parameters of the frame tie determined from the second scheme can achieve an improved precision of better than 1.3 µas.
Poynting-Robertson effect on black-hole-driven winds
Authors: Marzi M. , Tombesi F. , Luminari A. , Fukumura K. , Kazanas D.
Published: January 2023

Context. Layers of ionized plasma in the form of winds ejected from the accretion disk of supermassive black holes (SMBHs) are frequently observed in active galactic nuclei (AGNs). Winds with a velocity often exceeding 0.1c are called ultrafast outflows (UFOs) and thanks to their high power they can play a key role in the co-evolution between the SMBH and the host galaxy. In order to construct a realistic model of the properties of these winds, it is necessary to consider special relativistic corrections due to their very high velocities.

Aims. We present a derivation of the Poynting–Robertson effect (P–R effect) and apply it to the description of the dynamics of UFOs. The P–R effect is a special relativistic correction that breaks the isotropy of the radiation emitted by a moving particle, funneling the radiation in the direction of motion. As a result of the conservation of the four-momentum, the emitting particles are subjected to a drag force and decelerate.

Methods. We provide a derivation of the drag force caused by the P–R effect starting from general Lorentz transformations and assuming isotropic emission in the gas reference frame. We then derive the equations to easily implement this drag force in future simulations. Finally, we apply them in a simple case in which we assume that the gas can be described by a toy model in which the gas particles move radially under the influence of the gravitation force, the force caused by radiation pressure, and the drag force due to the P–R effect.

Results. The P–R effect plays an important role in determining the velocity profile of the wind. For a wind launched from r0 = 10rS (where rS stands for the Schwarzschild radius), the asymptotic velocity reached by the wind is between 10% and 24% lower than if we neglect the P–R effect. This result demonstrates that, in order to obtain proper values of the mass and energy outflow rates, the P–R effect should be taken into account when studying the dynamics of high-velocity, photoionized outflows in general.
A novel 3D-imaging and characterisation technique for special nuclear materials in radioactive waste
Authors: Cederwall Bo
Published: January 2023

A novel technique for non-destructive assay (NDA) of radioactive waste called ARCTERIX (Advanced Radwaste Characterisation based on Tomographically Enhanced Radiation Imaging without X-rays) is presented. The concept is based on a 3D-tomographic imaging technique for special nuclear materials – neutron-gamma emission tomography (NGET). ARCTERIX takes the NGET principle from its original application area of nuclear security systems into the realm of radioactive waste assay with its special characteristics and challenges. By adding localisation and imaging of SNM inside shielded waste containers to the array of existing techniques used for radioactive waste characterisation, ARCTERIX complements the state of the art in passive and active NDA interrogation methods. It is aimed primarily at the class of mixed, long-lived radioactive waste that is commonly called “legacy” or “historic” waste which has special safety, security and safeguards concerns due to its mixed composition, commonly poor documentation, and the frequent presence of SNM. The ARCTERIX concept provides rapid imaging and characterisation of nuclear materials in radioactive waste with a high degree of automation and high throughput capabilities, making it possible to quickly scan large radioactive waste inventories for the presence of special nuclear materials with minimal manual intervention. The first ARCTERIX prototype system has demonstrated a high technological readiness for the implementation of the technique in a commercial stand-alone system for rapid assessment of radioactive waste drums or in a system operating in conjunction with established techniques.
Forecast analysis and sliding mode control on a stochastic epidemic model with alertness and vaccination
Authors: Zhang Yue , Wu Xiju
Published: January 2023

In this paper, a stochastic SEIR epidemic model is studied with alertness and vaccination. The goal is to stabilize the infectious disease system quickly. The dynamic behavior of the model is analyzed and an integral sliding mode controller with distributed compensation is designed. By using Lyapunov function method, the sufficient conditions for the existence and uniqueness of global positive solutions and the existence of ergodic stationary distributions are obtained. The stochastic center manifold and stochastic average method are used to simplify the system into a one-dimensional Markov diffusion process. The stochastic stability and Hopf bifurcation are analyzed using singular boundary theory. An integral sliding mode controller with non-parallel distributed compensation is designed by linear matrix inequality (LMI) method, which realizes the stability of system and prevents the outbreak of epidemic disease. The correction of theoretical analysis and the effectiveness of controller are validated using numerical simulation performed in MATLAB/Simulink.
Mycoplasma bovis : physiopathologie de l’infection et problématiques liées au vaccin
Authors: Maillard Renaud , Baranowski Éric , Gaudino Maria , Citti Christine , Nouvel Xavier
Published: January 2023

Mycoplasma bovis est aujourd’hui reconnu comme un agent pathogène responsable de pertes économiques majeures pour la filière bovine à l’échelle mondiale. Les signes cliniques liés à cette infection sont variés. Si les infections respiratoires dominent en Europe, les États-Unis sont principalement confrontés à des cas de mammites. Nos connaissances ont progressé avec notamment le séquençage génomique de plus en plus d’isolats, mais cette bactérie n’a pas livré tous ses secrets sur sa pathogénie et sa relation avec l’hôte. Cet article fait le point des connaissances actuelles sur ce mycoplasme, sa transmission, sa pathogénie, l’immunité de l’hôte et sa vaccination.
Electrochemical Deoxygenation of Alcohols into Alkanes
Authors: Guo Weisi , Liu Jiayi , Li Xiao , Chen Xinhao , Wang Tao , Xin Liantao
Published: January 2023

A direct electrochemical reductive approach for deoxygenation of alcohols has been developed in the presence of substoichiometric amount of AlCl3. The released Al ions from the sacrificial Al anode could combine with the chloride anion to regenerate the Lewis acid.
New Demethylated Derivatives of Carolacton and Structure–Activity Relationship (SAR) Studies on Their Biofilm Inhibitory Properties
Authors: Kirschning Andreas , Ammermann Jonas , Meyer Janina , Donner Jannik , Reck Michael , Wagner-Döbler Irene
Published: January 2023

The total synthesis of a series of new carolacton derivatives that mainly lack selected methyl substituents along the polyketide backbone is reported. Their inhibitory activity towards bacterial biofilms revealed that selective removal of the methyl group at C10 does not have a major effect on biological activity, whereas additional removal of the methyl group at C14 in carolacton results in a large decrease in antibacterial activity. A key new feature of this work is the replacement of the Nozaki–Hiyama–Kishi (NHK) vinylation with a titanium-mediated protocol for the fusion of the two main fragments.
Synthesis of Dithioacetals through Iodine-Promoted Insertion Reactions of Vinylsilane to Disulfides and its Application to Diselenoacetalization
Authors: Sakai Norio , Fukuda Kurumi , Ogiwara Yohei , Ishida Kento
Published: January 2023

Described herein is an iodide-promoted insertion reaction of vinyltrimethylsilane into diaryl or dialkyl disulfides in the presence of iodine/KF leading to the production of a 1,1′-adduct, a dithioacetal derivative. This method also accomplishes insertion into a diaryl diselenide to afford the corresponding diselenoacetal derivative.
Goodness-of-fit test for stochastic processes using even empirical moments statistic
Authors: Maraj-Zygmąt Katarzyna , Sikora Grzegorz , Pitera Marcin , Wyłomańska Agnieszka
Published: January 2023

In this paper, we introduce a novel framework that allows efficient stochastic process discrimination. The underlying test statistic is based on even empirical moments and generalizes the time-averaged mean-squared displacement framework; the test is designed to allow goodness-of-fit statistical testing of processes with stationary increments and a finite-moment distribution. In particular, while our test statistic is based on a simple and intuitive idea, it enables efficient discrimination between finite- and infinite-moment processes even if the underlying laws are relatively close to each other. This claim is illustrated via an extensive simulation study, e.g., where we confront α-stable processes with stability index close to 2 with their standard Gaussian equivalents. For completeness, we also show how to embed our methodology into the real data analysis by studying the real metal price data.
Anomalous Hall effect dominated by intrinsic mechanism in Fe3Ge with hexagonal DO19 Kagome lattice and cubic DO3 structure
Authors: Li Zheng , Wang Yibo , Xia Zhonghao , Zhang Qiangqiang , Li Zezhong , Liu Enke , Liu Zhuhong
Published: January 2023

Intrinsic large anomalous Hall effect (AHE) due to Berry curvature (BC) has attracted much attention in recent years not only for the fundamental research but also for the potential application prospect in sensors. Iron-based alloys are one of the representative materials. In this paper, the AHE has been studied in Fe3Ge alloys with DO19 and DO3 structures. Experimental results show that both of the samples have ferromagnetic properties with spontaneous moment of 5.51 and 5.29 μB/f.u. at 5 K for DO19 and DO3 Fe3Ge, respectively. The temperature dependence of longitudinal resistivity at a zero field makes clear that DO19 and DO3 Fe3Ge have a metal behavior. The value of anomalous Hall conductivity (AHC) for DO19 and DO3 polycrystalline Fe3Ge at room temperature is 175 and 106 S/cm, respectively. It is analyzed that AHC is mainly dominated by the intrinsic scattering associated with the BC. The band structures with and without spin–orbit coupling (SOC) indicates that the nodal line will gap out at the EF due to the perturbation of SOC in DO19 Fe3Ge, which induces a large BC in the sample, leading to a great AHC. In the DO3 structure, a degenerate band along the L–G path is split, producing an enhanced BC and AHC. Stable AHC up to room temperature makes Fe3Ge a promising candidate for the device of topological spintronics.
Future trajectory of respiratory infections following the COVID-19 pandemic in Hong Kong
Authors: Cheng Weibin , Zhou Hanchu , Ye Yang , Chen Yifan , Jing Fengshi , Cao Zhidong , Zeng Daniel Dajun , Zhang Qingpeng
Published: January 2023

The accumulation of susceptible populations for respiratory infectious diseases (RIDs) when COVID-19-targeted non-pharmaceutical interventions (NPIs) were in place might pose a greater risk of future RID outbreaks. We examined the timing and magnitude of RID resurgence after lifting COVID-19-targeted NPIs and assessed the burdens on the health system. We proposed the Threshold-based Control Method (TCM) to identify data-driven solutions to maintain the resilience of the health system by re-introducing NPIs when the number of severe infections reaches a threshold. There will be outbreaks of all RIDs with staggered peak times after lifting COVID-19-targeted NPIs. Such a large-scale resurgence of RID patients will impose a significant risk of overwhelming the health system. With a strict NPI strategy, a TCM-initiated threshold of 600 severe infections can ensure a sufficient supply of hospital beds for all hospitalized severely infected patients. The proposed TCM identifies effective dynamic NPIs, which facilitate future NPI relaxation policymaking.
Working memory depends on the excitatory–inhibitory balance in neuron–astrocyte network
Authors: Lu Lulu , Gao Zhuoheng , Wei Zhouchao , Yi Ming
Published: January 2023

Previous studies have shown that astrocytes are involved in information processing and working memory (WM) in the central nervous system. Here, the neuron–astrocyte network model with biological properties is built to study the effects of excitatory–inhibitory balance and neural network structures on WM tasks. It is found that the performance metrics of WM tasks under the scale-free network are higher than other network structures, and the WM task can be successfully completed when the proportion of excitatory neurons in the network exceeds 30%. There exists an optimal region for the proportion of excitatory neurons and synaptic weight that the memory performance metrics of the WM tasks are higher. The multi-item WM task shows that the spatial calcium patterns for different items overlap significantly in the astrocyte network, which is consistent with the formation of cognitive memory in the brain. Moreover, complex image tasks show that cued recall can significantly reduce systematic noise and maintain the stability of the WM tasks. The results may contribute to understand the mechanisms of WM formation and provide some inspirations into the dynamic storage and recall of memory.
Spin-structured multilayer THz emitters by oblique incidence deposition
Authors: Kueny Elias , Calendron Anne-Laure , Velten Sven , Bocklage Lars , Kärtner Franz X. , Röhlsberger Ralf
Published: January 2023

State-of-the-art THz spintronic emitters require a constant magnetic field to saturate their magnetization. We demonstrate that depositing the ferromagnetic layers at oblique incidence confines the magnetization to a chosen in-plane easy axis and maintains the saturation in the absence of an external magnetic field. We use this method to build THz emitters structured as spin valves, for which we use an external magnetic field to turn on and off the emission of THz radiation as well as to change its polarization. We are able to reproduce the THz waveforms by modeling the spin current and the THz propagation through the multilayer system.
Semi-analytic model for plasma production and Cherenkov radiation emission from hypervelocity impacts on soda–lime glass
Authors: La Spina Andrea , Fletcher Alex C. , Fish Jacob
Published: January 2023

A semi-analytic method is proposed to compute the produced plasma and the emitted Cherenkov radiation from hypervelocity impacts on soda–lime glass for various projectiles and impact velocities. First, the Taylor–von Neumann–Sedov blast wave model, coupled with the system of nonlinear Saha equations for multispecies, strongly coupled plasma, is adopted to estimate the hydrodynamic profiles and the ionization state of the target material in the early stage of the impact. Second, the Frank–Tamm formula is considered to investigate the onset of the Cherenkov radiation and to compute the emitted energy. The present approach predicts a linear dependence of the produced total electric charge on the projectile density and a quadratic dependence on the projectile velocity, whereas the emitted Cherenkov radiation scales quadratically with the produced charge if the onset conditions are met.
Physics of droplet impact on various substrates and its current advancements in interfacial science: A review
Authors: Mohammad Karim Alireza
Published: January 2023

Droplet impact dynamics is an interfacial phenomenon that is shown everywhere in nature and is the underlying of numerous technological applications including bio-printing, tissue engineering, pharmaceuticals, fight against COVID-19 pandemic, smart biomaterials, and flexible electronics. Over the last decade, expeditious advancement of novel functional interfacial surfaces, high-speed visualization, nanoscience, nanotechnology, machine learning, and computational power, as well as the connection of flow physics with interfacial science, have contributed to enhancing the understanding of relevant complex physical phenomena. Droplet, upon impacting onto substrates, can deposit, spread, bounce, and splash. Features of droplet impact physics and surface wettability necessitate elaborate solid–liquid interactions. Given the significance of droplet impact physics for healthcare and electronics, it is recommended for the scientific community to direct research studies to profound the understanding of such complex physics. Therefore, this Review initially focuses on liquid–solid interfacial science. Second, droplet impact physics on numerous solid surfaces was discussed. Substrates with various wettability and physical features were considered: hydrophilic, hydrophobic, superhydrophobic, smooth, rough, and flexible elastic surfaces. Furthermore, numerous advancements of droplet impact on solid surfaces related to advanced technologies and challenges including printed electronics, smart biomaterials, tissue engineering, machine learning, and COVID-19 pandemic were reviewed. Finally, this Review outlines future perspectives and research directions in complex droplet impact physics.
Targeted nano-sized drug delivery to heterogeneous solid tumor microvasculatures: Implications for immunoliposomes exhibiting bystander killing effect
Authors: Abazari Mohammad Amin , Soltani M. , Kashkooli Farshad Moradi
Published: January 2023

Targeted drug delivery to cancer cells utilizing antibodies against oncogenic cell-surface receptors is an emerging therapeutical approach. Here, we developed a computational framework to evaluate the treatment efficacy of free Doxorubicin (Dox) and immunoliposome at different stages of vascular solid tumors. First, three different stages of vascularized tumor progression with various microvascular densities (MVDs) are generated using mathematical modeling of tumor-induced angiogenesis. Fluid flow in vascular and interstitial spaces is then calculated. Ultimately, convection-diffusion-reaction equations governing on classical chemotherapy (stand-alone Dox) and immunochemotherapy (drug-loaded nanoparticles) are separately solved to calculate the spatiotemporal concentrations of therapeutic agents. The present model considers the key processes in targeted drug delivery, including association/disassociation of payloads to cell receptors, cellular internalization, linker cleavage, intracellular drug release, and bystander-killing effect. Reducing MVD led to a decrease in the interstitial fluid pressure, allowing higher rates of the drug to enter the intratumoral environment. The current model also confirms the heterogeneous accumulation of Dox in the perivascular regions during classical chemotherapy. On the other hand, immunoliposomes exhibiting bystander-killing effect yield higher drug internalization during immunochemotherapy. The bystander-killing effect alongside intracellular Dox release and persistence of immunoliposomes within tumor over a longer period lead to more homogeneous drug distribution and a much greater fraction of killed cancer cells than the stand-alone chemotherapy. Present results can be used to improve the treatment efficacy of drug delivery at different stages of vascular tumors.
Thermoelectric enhancement for n-type PbS via synergistic effect of Ti doping and Cu2S compositing
Authors: Gan Lin , Zhang Fujie , Zhao Xuanwei , Zhong Yan , Deng Qian , Zhang Kun , Ang Ran
Published: January 2023

PbS is identified as a potential alternative candidate material for thermoelectric power generation and refrigeration, owing to the resemblance with PbTe in crystal and band structures. However, the thermoelectric performance has reached a bottleneck because of its inferior electronic structure and high lattice thermal conductivity. This work focuses on optimizing the electron–phonon transport by the synergistic effect of Ti and Cu2S in n-type PbS. The first-principles calculation, single Kane band model, and Debye model reveal the physical origin of thermoelectric enhancement. The Ti doping introduces a donor-defect state, leading to a high electrical conductivity and a suppression of bipolar diffusion. However, the band structure of PbS is not ideally optimized due to the localization effect of the Ti resonant impurity states. Furthermore, the co-added Cu2S induces additional point defects, multiscale secondary phases, and Cu-rich precipitates at grain boundaries, which significantly scatter phonons in a wide frequency range and reduce the lattice thermal conductivity. As a result, the maximum zT of ∼0.8 at 823 K and the average zTave of ∼0.46 from 300 to 623 K are achieved in n-type Pb0.99Ti0.01S–2%Cu2S, demonstrating the important roles of Ti and Cu2S on improving thermoelectrics in n-type PbS.
On the origins of spontaneous spherical symmetry-breaking in open-shell atoms through polymer self-consistent field theory
Authors: LeMaitre Phil A. , Thompson Russell B.
Published: January 2023

An alternative approach to density functional theory based on self-consistent field theory for ring polymers is applied to neutral atoms hydrogen to neon in their ground-states. The spontaneous emergence of an atomic shell structure and spherical symmetry-breaking of the total electron density are predicted by the model using the ideas of polymer excluded-volume between pairs of electrons to enforce the Pauli-exclusion principle and an exact electron self-interaction correction. The Pauli potential is approximated by neglecting inter-atomic correlations along with other types of correlations, and comparisons to Hartree–Fock theory are made, which also ignores correlations. The model shows excellent agreement with Hartree–Fock theory to within the standards of orbital-free density functional theory for the atomic binding energies and density profiles of the first six elements, providing exact matches for the elements hydrogen and helium. The predicted shell structure starts to deviate significantly past the element neon, and spherical symmetry-breaking is first predicted to occur at carbon instead of boron. The self-consistent field theory energy functional that describes the model is decomposed into thermodynamic components to trace the origin of spherical symmetry-breaking. It is found to arise from the electron density approaching closer to the nucleus in non-spherical distributions, which lowers the energy despite resulting in frustration between the quantum kinetic energy, electron–electron interaction, and the Pauli exclusion interaction. The symmetry-breaking effect is found to have a minimal impact on the binding energies, which suggests that the spherical-averaging approximation used in previous work is physically reasonable when investigating atomic systems. The pair density contour plots display behavior similar to polymer macro-phase separation, where individual electron pairs occupy single lobe structures that together form a dumbbell shape analogous to the 2p orbital shape. It is further shown that the predicted densities satisfy known constraints and produce the same total electronic density profile that is predicted by other formulations of quantum mechanics.
Micromagnetic frequency-domain simulation methods for magnonic systems
Authors: d’Aquino Massimiliano , Hertel Riccardo
Published: January 2023

We present efficient numerical methods for the simulation of small magnetization oscillations in three-dimensional micromagnetic systems. Magnetization dynamics is described by the Landau–Lifshitz–Gilbert equation, linearized in the frequency domain around a generic equilibrium configuration, and formulated in a special operator form that allows leveraging large-scale techniques commonly used to evaluate the effective field in time-domain micromagnetic simulations. By using this formulation, we derive numerical algorithms to compute the free magnetization oscillations (i.e., spin wave eigenmodes) as well as magnetization oscillations driven by ac radio-frequency fields for arbitrarily shaped nanomagnets. Moreover, semi-analytical perturbation techniques based on the computation of a reduced set of eigenmodes are provided for fast evaluation of magnetization frequency response and absorption spectra as a function of damping and ac field. We present both finite-difference and finite-element implementations and demonstrate their effectiveness on a test case. These techniques open the possibility to study generic magnonic systems discretized with several hundred thousands (or even millions) of computational cells in a reasonably short time.
2D MXene/ 1D GaN van der Waals heterojunction for self-powered UV photodetector
Authors: Thota C. , Murali G. , Dhanalakshmi R. , Reddeppa M. , Bak N.-H. , Nagaraju G. , Kim S.-G. , Modigunta J. K. R. , Park Y. H. , In Insik , Kim M.-D.
Published: January 2023

MXene's two-dimensional (2D) morphology, metallic electrical conductivity, and optical transparency characteristics have been widely utilized to uplift the performance of diverse optoelectronic devices. In this study, we demonstrate a simple spin-coating of 2D MXene nanosheets on 1D GaN nanorods (NRs) to establish a van der Waals (vdW) Schottky junction, which is efficient to detect UV radiation (λ = 382 nm) without requiring the external power supply. The built-in electric field developed through vdW Schottky junction formation stimulates the separation of electron–hole pairs and thereby facilitates the MXene/GaN NRs device to exhibit better UV detection performance than the pristine GaN NRs device. The performance of both pristine GaN and MXene/GaN NRs devices is compared by tuning the UV radiation power density in the range of 0.33–1.35 mW/cm2. Notably, the self-powered MXene/GaN NRs photodetector demonstrated the characteristics of high photoresponsivity (48.6 mA/W), detectivity (5.9 × 1012 Jones), and external quantum efficiency (543%). These characteristics signify the suitability of MXene/GaN self-powered photodetectors for various applications, including imaging, sensing networks, and energy-saving communication.
SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods
Authors: Bannwarth Christoph , Martínez Todd J.
Published: January 2023

Ab initio and semiempirical electronic structure methods are usually implemented in separate software packages or use entirely different code paths. As a result, it can be time-consuming to transfer an established ab initio electronic structure scheme to a semiempirical Hamiltonian. We present an approach to unify ab initio and semiempirical electronic structure code paths based on a separation of the wavefunction ansatz and the needed matrix representations of operators. With this separation, the Hamiltonian can refer to either an ab initio or semiempirical treatment of the resulting integrals. We built a semiempirical integral library and interfaced it to the GPU-accelerated electronic structure code TeraChem. Equivalency between ab initio and semiempirical tight-binding Hamiltonian terms is assigned according to their dependence on the one-electron density matrix. The new library provides semiempirical equivalents of the Hamiltonian matrix and gradient intermediates, corresponding to those provided by the ab initio integral library. This enables the straightforward combination of semiempirical Hamiltonians with the full pre-existing ground and excited state functionality of the ab initio electronic structure code. We demonstrate the capability of this approach by combining the extended tight-binding method GFN1-xTB with both spin-restricted ensemble-referenced Kohn–Sham and complete active space methods. We also present a highly efficient GPU implementation of the semiempirical Mulliken-approximated Fock exchange. The additional computational cost for this term becomes negligible even on consumer-grade GPUs, enabling Mulliken-approximated exchange in tight-binding methods for essentially no additional cost.