bluuebunny/crossref_metadata_2025 huggingface dataset:
Insufficient epitope-specific T cell clones are responsible for impaired cellular immunity to inactivated SARS-CoV-2 vaccine in older adults
Authors: Xiao Chanchan , Ren Zhiyao , Zhang Bei , Mao Lipeng , Zhu Guodong , Gao Lijuan , Su Jun , Ye Jiezhou , Long Ze , Zhu Yue , Chen Pengfei , Su Xiangmeng , Zhou Tong , Huang Yanhao , Chen Xiongfei , Xie Chaojun , Yuan Jun , Hu Yutian , Zheng Jingshan , Wang Zhigang , Lou Jianrong , Yang Xiang , Kuang Zhiqiang , Zhang Hongyi , Wang Pengcheng , Liang Xiaofeng , Luo Oscar Junhong , Chen Guobing
Published: March 2023

Aging is a critical risk factor for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) vaccine efficacy. The immune responses to inactivated vaccine for older adults, and the underlying mechanisms of potential differences to young adults, are still unclear. Here we show that neutralizing antibody production by older adults took a longer time to reach similar levels in young adults after inactivated SARS-CoV-2 vaccination. We screened SARS-CoV-2 variant strains for epitopes that stimulate specific CD8 T cell response, and older adults exhibited weaker CD8 T-cell-mediated responses to these epitopes. Comparison of lymphocyte transcriptomes from pre-vaccinated and post-vaccinated donors suggested that the older adults had impaired antigen processing and presentation capability. Single-cell sequencing revealed that older adults had less T cell clone expansion specific to SARS-CoV-2, likely due to inadequate immune receptor repertoire size and diversity. Our study provides mechanistic insights for weaker response to inactivated vaccine by older adults and suggests the need for further vaccination optimization for the old population.
Theoretical study on the kinetics of hydrogen cyanide and hydrogen isocyanide reactions with the methyl radical
Authors: Xie Jibiao , Song Jinou
Published: March 2023

The detailed kinetic mechanisms for the reactions of hydrogen cyanide (HCN) and hydrogen isocyanide (HNC) with the methyl radical (CH3).
A computer-based solution to the oxidation kinetics of fluorinated and oxygenated volatile organic compounds
Authors: Viegas Luís P. , Jensen Frank
Published: March 2023

The cost-effective MC-TST/CTSR protocol was tested against five families of C3-fluorinated OVOCs, yielding OH-initiated oxidation reaction rate constants within a factor of two from the recommended experimental values.
The dialkylcarbonate route to ionic liquids: purer, safer, greener?
Authors: Tiano Martin , Clark Ryan , Bourgeois Laetitia , Costa Gomes Margarida
Published: March 2023

The synthesis of ionic liquids can generate large amounts of waste and use toxic or expensive raw materials.
Designed multi-layer buffer for high-performance semitransparent wide-bandgap perovskite solar cells
Authors: Lou Junjie , Feng Jiangshan , Cao Yang , Liu Yucheng , Qin Yong , Liu Shengzhong (Frank)
Published: March 2023

In this work, we proved the superiority of multi-layer buffer (ZnO/BCP/Ag) in semitransparent perovskite solar cells.
Selective oxidation of styrene over nanostructured cerium–bismuth mixed oxide catalysts
Authors: Sitaramulu Palli , Yogendra Kamma , Nazeer Silligandla , Kishore Ramineni , Reddy Benjaram M. , Rao Tumula Venkateshwar
Published: March 2023

The Ce0.7Bi0.3O2 catalyst exhibited superior catalytic activity in comparison to other cerium and bismuth based mixed oxides for styrene oxidation with 95% conversion and 85% selectivity to styrene epoxide.
An electrical microenvironment constructed based on electromagnetic induction stimulates neural differentiation
Authors: Qi Fangwei , Liao Ruobing , Wu Ping , Li Huixing , Zan Jun , Peng Shuping , Shuai Cijun
Published: March 2023

A NH2-MXene/PLLA nerve conduit with a conductive network structure is constructed by laser additive manufacturing, which can generate electrical signals driven by electromagnetic induction, and the generated electrical signals can promote the differentiation of nerve cells.
High temperature ferromagnetic metal: a Janus CrSSe monolayer
Authors: Wu Yaxuan , Liu Qingquan , Shi Puyuan , Su Jingjuan , Zhang Yungeng , Wang Bing
Published: March 2023

Two-dimensional ferromagnets CrSSe monolayer with near room-temperature TC and large perpendicular magnetic anisotropy energy.
Physical mechanisms on FRET and ICT for efficient Y6:PM6 as bulk heterojunction active layers
Authors: Li Wenwen , Li Jing , Sun Mengtao
Published: March 2023

Organic solar cells (OSCs) have emerged as a promising new energy technology because of their advantages of efficient light harvesting, comprehensive material sources, and flexible and translucent devices.
Phase shuttling-enhanced electrochemical ozone production
Authors: Liu Jia , Wang Shibin , Yang Zhangnv , Dai Chencheng , Feng Ge , Wu Beibei , Li Wenwen , Shu Lu , Elouarzaki Kamal , Hu Xiao , Li Xiaonian , Wang Hui , Wang Zhen , Zhong Xing , Xu Zhichuan J. , Wang Jianguo
Published: March 2023

Phase shuttling of Pb3O4 leads to the reconstructed β-PbO2 phase and significantly enhances the electrochemical ozone production (EOP) through water oxidation.
In situsolvothermal reduction engineering enables delicate control over surface-rich oxygen vacancies on Bi2WO6for highly efficient photocatalytic CO2reduction
Authors: Liu Huanhuan , Chen Yanxu , Wang Wentao , He Xiaoyue , He ZiXu , Li Lei , Zeng Suyuan , Cao Ruiguo , Zhang Genqiang
Published: March 2023

Anin situsolvothermal reduction strategy is proposed to precisely regulate the oxygen vacancy distribution of Bi2WO6in a refined control manner over programmable temperature, which shows a prominent photocatalytic CO evolution rate.
Dimerization reactions with oxidized brominated thiophenes
Authors: Youssef Khaled , Allain Magali , Cauchy Thomas , Gohier Frédéric
Published: March 2023

Cycloadditions are observed after oxidation of brominated thiophenes depending on the position and number of bromines on the ring.
Enhancement of interfacial sodium ion transport stability in quasi-solid-state sodium-ion batteries using polyethylene glycol
Authors: Hou Minjie , Zi Jie , Zhao Lanqing , Zhou Yingjie , Li Fupeng , Xie Zhipeng , Zhang Da , Yang Bin , Liang Feng
Published: March 2023

The dendrite growth and solvent volatilization of quasi-solid-state sodium-ion batteries were inhibited by PEG modification of quasi-solid electrolytes.
2D β-ketoenamine-linked triazine covalent organic framework photocatalysis for selective oxidation of sulfides
Authors: Miao Xin , Zhang Fulin , Wang Yuexin , Dong Xiaoyun , Lang Xianjun
Published: March 2023

Blue light-powered aerobic oxidation of organic sulfides sufficiently yields sulfoxides over TpTAPT-COF.
Mechanocatalytic partial depolymerization of lignocellulosic feedstock towards oligomeric glycans
Authors: Meyer G. , Wolf M. , Hanstein S. , Rose M.
Published: March 2023

In this work mechanocatalytic partial depolymerization is used to obtain glycans from lignocellulosic feedstocks, e.g. beet pulp. Thereby the yield of the glycans is increased, and can be increased further with a suitable pre-treatment.
Saccharomyces cerevisiae as a tool for deciphering Hsp90 molecular chaperone function
Authors: Backe Sarah J. , Mollapour Mehdi , Woodford Mark R.
Published: March 2023

Yeast is a valuable model organism for their ease of genetic manipulation, rapid growth rate, and relative similarity to higher eukaryotes. Historically, Saccharomyces cerevisiae has played a major role in discovering the function of complex proteins and pathways that are important for human health and disease. Heat shock protein 90 (Hsp90) is a molecular chaperone responsible for the stabilization and activation of hundreds of integral members of the cellular signaling network. Much important structural and functional work, including many seminal discoveries in Hsp90 biology are the direct result of work carried out in S. cerevisiae. Here, we have provided a brief overview of the S. cerevisiae model system and described how this eukaryotic model organism has been successfully applied to the study of Hsp90 chaperone function.
CBCT et Spark® : l’intégration de l’imagerie 3D dans les traitements par aligneurs
Authors: Dahan Serge
Published: March 2023

Le système Spark® est un système d’aligneurs permettant l’intégration d’images Cone-Beam (CBCT) en plus d’empreintes optiques, ce qui permet une meilleure précision dans le diagnostic et l’élaboration des plans de traitements par aligneurs. L’intégration et l’utilisation de ce système seront détaillées et illustrées à l’aide d’exemples cliniques, permettant de mieux appréhender cette nouvelle technologie et les possibilités offertes par ce système.
Radioprotection et CBCT en orthodontie : données actuelles
Authors: Joseph David , Vincent Marin
Published: March 2023

Tout comme l’ensemble des disciplines médicales, l’orthodontie s’est vu doter des dernières technologies d’imagerie permettant une meilleure prise en charge individuelle. Alors que la radiographie tridimensionnelle a su s’imposer dans le diagnostic, la prise en charge et le suivi du patient dans des domaines tels que l’endodontie ou l’implantologie, la téléradiographie de profil reste aujourd’hui le gold standard en orthodontie. La radiographie tridimensionnelle s’inscrit pourtant parfaitement dans la lignée d’une prise en charge d’orthopédie préventive et interceptive en offrant une vision précise de l’ensemble des bases osseuses et des organes dentaires, de leur localisation et de leur relation avec les structures environnantes. Les informations nécessaires à la gestion d’une canine incluse, à la pose d’ancrages temporaires ou encore à l’identification de résorptions radiculaires sont autant de données primordiales que l’examen radiologique tridimensionnelle complémentaire peut offrir. Les bonnes compréhension et application du principe ALADA, basées sur la réglementation de l’exposition aux rayonnements ionisants, permettent aujourd’hui de démocratiser l’examen tridimensionnel en orthodontie au profit d’une meilleure prise en charge du patient.
Effects of Stevioside on the Expressions of GLUT 1, GLUT 3, and GLUT 4 Proteins in Diabetic Rat Placenta
Authors: Katirci Ertan , Kendirci-Katirci Remziye , Korgun Emin Turkay
Published: March 2023

The placenta provides maternal–fetal nutrient transport. The primary source of energy for fetus development is glucose and maternal–fetal glucose transport occurs through glucose
transporters (GLUTs). Stevioside, a component of Stevia rebaudiana Bertoni, is used for medicinal and commercial purposes. We aim to determine the effects of stevioside on GLUT 1,
GLUT 3, and GLUT 4 proteins expressions in diabetic rat placentas. The rats are divided into four groups. A single dose of streptozotocin (STZ) is administered to form the diabetic groups.
Pregnant rats receive stevioside to form the stevioside and diabetic + stevioside groups. According to immunohistochemistry results, GLUT 1 protein is found in both the labyrinth and
junctional zones. GLUT 3 protein is limited in the labyrinth zone. GLUT 4 protein is detected in trophoblast cells. According to Western blotting results, on the 15th and 20th days of
pregnancy, there is no difference in the expression of GLUT 1 protein between groups. On the 20th day of pregnancy, the expression of GLUT 3 protein in the diabetic group is statistically
higher compared to the control group. On the 15th day and 20th day of pregnancy, the expression of GLUT 4 protein in the diabetic group is statistically lower compared to the control group.
Insulin levels in blood samples derived from rat abdominal aorta are determined by the ELISA method. According to the ELISA results, there is no difference in insulin protein concentration
between groups. Stevioside treatment reduces GLUT 1 protein expression under diabetic conditions.
Phänotypisierung des Schafschwanzes – Darstellung von
Methoden zur Charakterisierung im Rahmen der Zucht auf
Kurzschwänzigkeit
Authors: Hümmelchen Hannah , Wenisch Sabine , Brügemann Kerstin , König Sven , Wagner Henrik
Published: March 2023

Gegenstand und Ziel Um eine gezielte Zucht auf Kurzschwänzigkeit
zu etablieren, müssen initial geeignete Verfahren gefunden werden,
welche eine Phänotypisierung des Schafschwanzes über die
Schwanzlänge hinaus ermöglichen. In dieser Studie wurden neben
der Messung von Körpermaßen erstmals weiterführende
Untersuchungen wie die Ultrasonografie und die Radiologie an der kaudalen
Wirbelsäule von Schafen durchgeführt. Ziel dieser Arbeit war es,
die physiologische Variation der Schwanzlängen und -wirbel innerhalb
einer Merinolandschafpopulation zu analysieren. Außerdem sollte der
Einsatz der sonografischen Grauwertanalyse und Perfusionsmessung am Schafschwanz
validiert werden.

Material und Methode Bei 256 Merinolandschaflämmern wurden am
ersten oder zweiten Lebenstag die Schwanzlänge und der Schwanzumfang in
Zentimetern gemessen. Im Alter von 14 Wochen wurde die kaudale
Wirbelsäule dieser Tiere röntgenologisch untersucht. Bei einem
Teil der Tiere wurde außerdem eine sonografische Graustufenanalyse und
die Messung der Perfusionsgeschwindigkeit der Arteria caudalis mediana
durchgeführt.

Ergebnisse Die getestete Messmethode zeigte einen Standardfehler von
0,08 cm und einen Variationskoeffizienten von 0,23% für
die Schwanzlänge bzw. 0,78% für den Schwanzumfang. Die
Tiere wiesen eine mittlere Schwanzlänge von 22,5±2,32 cm
und einen mittleren Schwanzumfang von 6,53±0,49 cm auf. Die
mittlere Schwanzwirbelanzahl dieser Population betrug 20,4±1,6. Der
Einsatz einer mobilen Röntgenanlage eignet sich sehr gut dazu, die
kaudale Wirbelsäule bei Schafen darzustellen. Es konnte gezeigt werden,
dass die Arteria caudalis mediana sich für die Messung der
Perfusionsgeschwindigkeit (cm/s) darstellen lässt und auch die
sonografische Graustufenanalyse eine gute Durchführbarkeit aufwies. Der
mittlere Grauwert beträgt 19,74±4,5 und der Modalwert
für die meist aufgefundenen Grauwertpixel 191,53±120,2. Die
mittlere Perfusionsgeschwindigkeit für die Arteria caudalis mediana
beträgt 5,83±3,04 cm/s.

Schlussfolgerung Die Ergebnisse zeigen, dass die getesteten Methoden gut
für die Charakterisierung des Schafschwanzes geeignet sind. Zum ersten
Mal konnten Grauwerte für das Schwanzgewebe und die
Perfusionsgeschwindigkeit der Arteria caudalis mediana ermittelt werden.
3 Fälle von Abomasitis im Zusammenhang mit einer Infektion
mit Sarcina sp. beim Kalb
Authors: Breuer Wolfram , Bühler Melanie , Suchowski Marcel , Just Frank , Neubauer-Juric Antonie , Schumacher Magdalena , Hafner-Marx Angela
Published: March 2023

In diesem Fallbericht werden – nach dem Kenntnisstand der Autoren
erstmals im deutschen Sprachraum – 3 Kälber mit ulzerierender
beziehungsweise emphysematöser Abomasitis, bei denen
intraläsional Bakterien der Spezies Sarcina erkannt wurden,
vorgestellt. Das ungewöhnliche Aussehen dieser Bakterien wird
dargestellt und ihre ätiopathogenetische Relevanz diskutiert.
Halolactonization of N-Acyl-N-(2-cyclohex-1-en-1-yl-6-methylphenyl)glycines: Towards Production of 4,1-Benzoxazoheterocycles
Authors: Gataullin Rail R.
Published: March 2023

A significant influence of the nature of the acyl substituent at the nitrogen atom on the direction of the reaction in the interaction of N-acyl-N-(2-cyclohex-1-en-1-yl-6-methylphenyl)glycines with bromine was found. In the case of the N-benzoyl derivative, along with benzoxazocinone, which is formed through the stages of pseudoallyl halogenation and subsequent lactonization due to the replacement of the bromine atom by the oxygen atom of the carboxyl group, a mixture of axially chiral isomers of spiro-fused 2′-bromocyclohexane-benzoxazepin-3-ones was also obtained. The aR*,R*,R*-isomer of benzoxazepinone, which initially is four times predominant in the reaction mixture, upon dissolution in deuterochloroform, slowly transforms into aS*-conformer until a ratio of 2:1 is established. In the case of the N-acetyl analogue of this glycine, the only heterocycle is the product of 7-exo-halogenlactonization, the benzoxazepinone spiro-fused with 2′-bromocyclohexane and an undetermined configuration of the axial chirality.
A statistical study of the compressible energy cascade rate in solar wind turbulence: Parker solar probe observations
Authors: Brodiano M. , Dmitruk P. , Andrés N.
Published: March 2023

We investigated incompressible and compressible magnetohydrodynamic (MHD) energy cascade rates in the solar wind at different heliocentric distances. We used in situ magnetic field and plasma observations provided by the Parker Solar Probe mission and exact relations in fully developed turbulence. To estimate the compressible cascade rate, we applied two recent exact relations for compressible isothermal and polytropic MHD turbulence, respectively. Our observational results show a clear increase in the absolute value of the compressible and incompressible cascade rates as we get closer to the Sun. Moreover, we obtained an increase in both isothermal and polytropic cascade rates with respect to the incompressible case as compressibility increases in the plasma. Further discussion about the relation between the compressibility and the heliocentric distance is carried out. Furthermore, we compared both exact relations as compressibility increases in the solar wind, and although we note a slight trend to observe larger cascades using a polytropic closure, we obtained essentially the same cascade rate in the range of compressibility observed. Finally, we investigated the signed incompressible and compressible energy cascade rates and its connection with the real cascade rate.
Robust design of semi-automated clustering models for 4D-STEM datasets
Authors: Bruefach Alexandra , Ophus Colin , Scott M. C.
Published: March 2023

Materials discovery and design require characterizing material structures at the nanometer and sub-nanometer scale. Four-Dimensional Scanning Transmission Electron Microscopy (4D-STEM) resolves the crystal structure of materials, but many 4D-STEM data analysis pipelines are not suited for the identification of anomalous and unexpected structures. This work introduces improvements to the iterative Non-Negative Matrix Factorization (NMF) method by implementing consensus clustering for ensemble learning. We evaluate the performance of models during parameter tuning and find that consensus clustering improves performance in all cases and is able to recover specific grains missed by the best performing model in the ensemble. The methods introduced in this work can be applied broadly to materials characterization datasets to aid in the design of new materials.
General iterated function systems: Hausdorff dimension
Authors: Denker Manfred
Published: March 2023

It is shown by Denker and Yuri [Contemp. Math. 63, 93–108 (2015)] that “general” iterated function systems admit conformal families of measures. Here, we relate this property to estimating Hausdorff dimension in the expanding case, including overlaps. A correct formulation of Theorem 3.11 in the above paper is provided as well.
Where are the coexisting parallel climates? Large ensemble climate projections from the point of view of chaos theory
Authors: Herein M. , Tél T. , Haszpra T.
Published: March 2023

We review the recent results of large ensemble climate projections considering them to be the simulations of chaotic systems. The quick spread of an initially localized ensemble in the first weeks after initialization is an appearance of the butterfly effect, illustrating the unpredictability of the dynamics. We show that the growth rate of uncertainty (an analog of the Lyapunov exponent) can be determined right after initialization. The next phase corresponds to a convergence of the no longer localized ensemble to the time-dependent climate attractor and requires a much longer time. After convergence takes place, the ensemble faithfully represents the climate dynamics. Concerning a credible simulation, the observed signal should then wander within the spread of the converged ensemble all the time, i.e., to behave just as any of the ensemble members. As a manifestation of the chaotic-like climate dynamics, one can imagine that beyond the single, observed time-dependent climate, a plethora of parallel climate realizations exists. Converged climate ensembles also define the probability distribution by which the physical quantities of the different climate realizations occur. Large ensemble simulations were shown earlier to be credible in the sense formulated. Here, in addition, an extended credibility condition is given, which requires the ensemble to be a converged ensemble, valid also for low-dimensional models. Interestingly, to the best of our knowledge, no low-order physical or engineering systems subjected to time-dependent forcings are known for which a comparison between simulation and experiment would be available. As illustrative examples, the CESM1-LE climate model and a chaotic pendulum are taken.
Extracting the sample response function from experimental two-dimensional terahertz-infrared-visible spectra
Authors: Seliya Pankaj , Bonn Mischa , Grechko Maksim
Published: March 2023

Terahertz molecular motions are often probed by high-frequency molecular oscillators in different types of non-linear vibrational spectroscopy. Recently developed two-dimensional terahertz-infrared-visible spectroscopy allows direct measuring of this coupling and, thus, obtaining site-specific terahertz vibrational spectrum. However, these data are affected by the intensity and phase of the employed laser pulses. In this work, we develop a method of extracting sample response—representing solely physical properties of a material—from experimental spectra. Using dimethyl sulfoxide as a model molecule to verify this method, we measure the coupling between C–H stretch vibration of its methyl groups and terahertz intramolecular twist and wagging modes.
Microscopic structure and migration of 90° ferroelectric domain wall in BaTiO3 determined via molecular dynamics simulations
Authors: Azuma Hikaru , Ogata Shuji , Kobayashi Ryo , Uranagase Masayuki , Tsuzuki Takahiro , Durdiev Dilshod , Wendler Frank
Published: March 2023

BaTiO3 is a well-known piezoelectric material with commercial uses. The ferroelectric state of BaTiO3 generally comprises electrically polarized domains separated by domain walls (DWs). The DW alters local polarization vectors by an angle of 90° for 90° DW or 180° for 180° DW. The DW is crucial to piezoelectric properties such as response time and fatigue. Furthermore, the DW structure and its dynamics in BaTiO3 are not well understood. Hence, for the first time, we theoretically obtained the atomistic structure of the 90° DW via molecular dynamics simulations at 300 K with the core–shell interatomic potential, using a large-scale system with a side length of 2.8×103Å. The width of the 90° DW thereby obtained was approximately 30 Å, which was 20 Å wider than that of the 180° DW. Under the external electric field E→ext parallel to the DW, we observed an extension of a domain having a polarization vector with a positive component along the E→ext-direction. The migration velocity of the 90° DW was approximately two times that of the 180° DW at the same Eext in the range 7–20MV/m. For Eext≥15MV/m, the migration velocity of the 90° DW in the direction with a positive component along the polarization vector of the extending domain was substantially higher than that in the opposite direction. The physical causes of the difference in the migration velocities of the 90° DW in the two directions were analyzed.
Topological rainbow trapping and acoustic energy amplification in two-dimensional gradient phononic crystals
Authors: Tang Xiao-Lei , Ma Tian-Xue , Wang Yue-Sheng
Published: March 2023

In this work, we numerically and experimentally investigate topological rainbow trapping and energy amplification of acoustic waves in a gradient phononic crystal (PC) structure. Thanks to the acoustic valley Hall effect, topological interface states (TISs) are generated along the interface between two PCs with different topological phases. To achieve rainbow trapping, we introduce the gradient into a 3D-printed PC structure by varying the geometrical parameter of scatterers along the interface. The incident acoustic waves at different frequencies split, stop, and, hence, are significantly amplified at different positions. Notably, the rainbow trapping of TISs is immune to random structural disorders. The topological rainbow trapping is promising for the design of broadband energy harvesters with excellent robustness.
Pressure induced isostructural phase transition with volume expansion in DyFeO3 orthoferrite
Authors: Tao Jiaqi , Zheng Xu , Xu Jianing , Dong Hongliang , Chen Bin , Ren Wei , Cao Shixun , Gao Tian
Published: March 2023

The orthorhombic O and O′ structure phases of ABO3-type perovskites possess the same symmetry and quite different physical properties. In this work, a pressure induced isostructural O′–O phase transition with volume expansion and less distortion in DyFeO3 orthoferrite was experimentally observed and studied by high-pressure x-ray diffraction and Raman spectroscopy measurements. Up to 35.2 GPa, DyFeO3 crystallizes in an orthorhombic Pbnm symmetry structure. With no change in the symmetry group, distinct O′-phase and O-phase were verified below 13.1 GPa and above 15.1 GPa, respectively. Meanwhile, the lattice becomes less distorted and metrically pseudo-cubic on the high-pressure side. The cell volume expands by a step in the intermediate pressure window accompanied by a decrease in spontaneous strain. It is suggested that FeO6 octahedra are more compressible than DyO12 sites under pressure. This work claimed the physical mechanism underlying phonon dynamics and variation of local structure symmetry of DyFeO3, which can be considered as the basic view for RFeO3 perovskites.
Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions
Authors: Xu Yuan , Zhang Shu , Wu Wei , Su Peifeng
Published: March 2023

In this work, the analysis results of three energy decomposition analysis (EDA) methods, namely, generalized Kohn–Sham (GKS) EDA, extended transition state EDA, and density functional theory symmetry-adapted perturbation theory (DFT-SAPT), were extensively assessed for various intermolecular interactions. According to the physical meanings of their definitions, the EDA terms in the three methods can be grouped into four categories: electrostatics, exchange–repulsion/Pauli/exchange, polarization/orbital/induction, and CD (correlation/dispersion/dispersion) terms. Test examples include 1092 non-covalent interaction complexes in the standard sets (S66, PNICO23, HAL59, IL16, S66 × 8, and X40 × 10). It is concluded that despite the different basis sets and different running platforms (programs), the results of the three EDA methods are comparable. In general, except the dispersion term, all the EDA terms in the three methods are in excellent agreement. The CD term in GKS-EDA is comparable with the dispersion term in the DFT-SAPT. GKS-EDA provides another way to explore the role of electronic correlations from DFT calculations.
Determination of conduction type in high-resistivity silicon by combining spreading resistance profiling (SRP) with hydrofluoric acid treatment
Authors: Li Minghao , Liu Yun , Wei Tao , Dai Rongwang , Xue Zhongying , Wei Xing
Published: March 2023

The effect of hydrofluoric acid (HF) treatment on the surface electrical properties was observed in high-resistivity bulk silicon by the spreading resistance profiling (SRP) technique. It is found that the near-surface resistivity decreased in n-type silicon and increased in p-type silicon after HF treatment according to the SRP measurement. The variation of surface chemical elements and energy bands of HF-treated n-type and p-type (100) silicon has been characterized by x-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy measurements. The results indicate that the surface Fermi level is shifted toward the conduction band minimum after HF treatment. The surface energy band bending caused by the surface electronegative groups (–F and –OH) was investigated by the method of First-principles calculation. Based on these findings, a method combining the SRP measurement with HF treatment to determine the conduction type of high-resistivity silicon was proposed, which is critical for the development of high-resistivity CZ silicon crystal growth.
Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations
Authors: Hillers-Bendtsen Andreas Erbs , Bykov Dmytro , Barnes Ashleigh , Liakh Dmitry , Corzo Hector H. , Olsen Jeppe , Jørgensen Poul , Mikkelsen Kurt V.
Published: March 2023

We present here a massively parallel implementation of the recently developed CPS(D-3) excitation energy model that is based on cluster perturbation theory. The new algorithm extends the one developed in Baudin et al. [J. Chem. Phys., 150, 134110 (2019)] to leverage multiple nodes and utilize graphical processing units for the acceleration of heavy tensor contractions. Furthermore, we show that the extended algorithm scales efficiently with increasing amounts of computational resources and that the developed code enables CPS(D-3) excitation energy calculations on large molecular systems with a low time-to-solution. More specifically, calculations on systems with over 100 atoms and 1000 basis functions are possible in a few hours of wall clock time. This establishes CPS(D-3) excitation energies as a computationally efficient alternative to those obtained from the coupled-cluster singles and doubles model.
Fatigue-free dielectric and piezoelectric response in single-crystal BaTiO3 tuned by dislocation imprint
Authors: Zhuo Fangping , Rödel Jürgen
Published: March 2023

Dislocations have recently been imprinted into barium titanate single crystals to provide local domain wall pinning sites. Here, we assess the cycling stability under unipolar loading for the interaction between dislocations with [001] line vector and engineered ferroelectric domain walls. We find that a high large-signal piezoelectric strain coefficient (∼2100 pm/V) and dielectric permittivity (20 800) can be obtained without degradation if the topological interaction between domain wall and dislocation line is well chosen to utilize transient and permanent pinning sites. Our findings demonstrate the potential of dislocation engineering for the manipulation of the mobility of domain walls in bulk ferroelectrics.
Full-dimensional quantum mechanical study of three-body recombination for cold 4He–4He–20Ne system
Authors: Zhao Ming-Ming , Wang Bin-Bin , Wang Gao-Ren , Fu Bina , Shundalau Maksim , Han Yong-Chang
Published: March 2023

The increase of the number of the two-body recombination channels strongly challenges the numerical calculation of the accurate rates for the three-body recombination (TBR) process and its reverse process, collision-induced dissociation (CID), at ultracold temperatures. By taking the 4He–4He–20Ne collision system as an example, we have obtained the rates for its TBR and CID processes involving all four recombination channels, including the two-body states 4He2 (l = 0) and 4He20Ne (l = 0, 1, 2) with l the rotational quantum number. By using the adiabatic hyperspherical method, we have considered not only total angular momentum J = 0 but also J > 0 in the ultracold collision energies (E = 0.01 − 100 mK × kB). It is found that 4He2 (l = 0) is the major product after the TBR process in the ultracold limit (E ≤ 0.1 mK × kB). The TBR rate into 4He2 (l = 0) is nearly one order of magnitude larger than the sum of the other three products, 4He20Ne (l = 0, 1, 2). Moreover, the CID rates for the three 4He20Ne (l = 0, 1, 2) + 4He initial states are close to each other and are smaller than that for the 4He2 (l = 0) + 20Ne initial state. Additionally, we have, for the first time, performed the channel-resolved scattering calculation that can explain the above-mentioned findings quantitatively.
Fluctuations in local shear-fault energy produce unique and dominating strengthening in metastable complex concentrated alloys
Authors: Li Wei , Lyu Shuang , Chen Yue , Ngan Alfonso H. W.
Published: March 2023

Local chemical short-range ordering (SRO) and spatial fluctuations of planar fault energy are important features of multi-element and metastable complex concentrated alloys (CCAs). Arising from them, dislocations in such alloys are distinctively wavy in both static and migrating conditions; yet, such effects on strength have remained unknown. In this work, molecular dynamics simulations are used to show that the wavy configurations of dislocations and their jumpy motion in a prototypic CCA of NiCoCr are due to the local fluctuations of the energy of SRO shear-faulting that accompanies dislocation motion, with the dislocation getting pinned at sites of hard atomic motifs (HAMs) associated with high local shear-fault energies. Unlike the global averaged shear-fault energy which in general will subdue on successive dislocation passes, the local fluctuations in the fault energy always remain in a CCA, thus offering a strength contribution that is unique in such alloys. Analysis of the magnitude of this form of dislocation resistance shows that this is dominating over contributions due to elastic misfit of alloying elements and is in good agreement with strengths predicted from molecular dynamics simulations and experiments. This work has unfolded the physical basis of strength in CCAs, which is important for the development of these alloys into useful structural materials.
A new view on abrupt climate changes and the bipolar seesaw based on paleotemperatures from Iberian Margin sediments
Authors: Davtian Nina , Bard Edouard
Published: March 2023

The last glacial cycle provides the opportunity to investigate large changes in the Atlantic Meridional Overturning Circulation (AMOC) beyond the small fluctuations evidenced from direct measurements. Paleotemperature records from Greenland and the North Atlantic show an abrupt variability, called Dansgaard–Oeschger (DO) events, which is associated with abrupt changes of the AMOC. These DO events also have Southern Hemisphere counterparts via the thermal bipolar seesaw, a concept describing the meridional heat transport leading to asynchronous temperature changes between both hemispheres. However, temperature records from the North Atlantic show more pronounced DO cooling events during massive releases of icebergs known as Heinrich (H) events, contrary to ice-core–based temperature records from Greenland. Here, we present high-resolution temperature records from the Iberian Margin and a Bipolar Seesaw Index to discriminate DO cooling events with and without H events. We show that the thermal bipolar seesaw model generates synthetic Southern Hemisphere temperature records that best resemble Antarctic temperature records when using temperature records from the Iberian Margin as inputs. Our data-model comparison emphasizes the role of the thermal bipolar seesaw in the abrupt temperature variability of both hemispheres with a clear enhancement during DO cooling events with H events, implying a relationship that is more complex than a simple flip-flop between two climate states linked to a tipping point threshold.
Demographic rates reveal the benefits of protected areas in a long-lived migratory bird
Authors: Soriano-Redondo Andrea , Inger Richard , Sherley Richard B. , Rees Eileen C. , Abadi Fitsum , McElwaine Graham , Colhoun Kendrew , Einarsson Olafur , Thorstensen Sverrir , Newth Julia , Brides Kane , Hodgson David J. , Bearhop Stuart
Published: March 2023

Recent studies have suggested that protected areas often fail to conserve target species. However, the efficacy of terrestrial protected areas is difficult to measure, especially for highly vagile species like migratory birds that may move between protected and unprotected areas throughout their lives. Here, we use a 30-y dataset of detailed demographic data from a migratory waterbird, the Whooper swan (Cygnus cygnus), to assess the value of nature reserves (NRs). We assess how demographic rates vary at sites with varying levels of protection and how they are influenced by movements between sites. Swans had a lower breeding probability when wintering inside NRs than outside but better survival for all age classes, generating a 30-fold higher annual growth rate within NRs. There was also a net movement of individuals from NRs to non-NRs. By combining these demographic rates and estimates of movement (into and out of NRs) into population projection models, we show that the NRs should help to double the population of swans wintering in the United Kingdom by 2030. These results highlight the major effect that spatial management can have on species conservation, even when the areas protected are relatively small and only used during short periods of the life cycle.
Biocatalytic control of site-selectivity and chain length-selectivity in radical amino acid halogenases
Authors: Kissman Elijah N. , Neugebauer Monica E. , Sumida Kiera H. , Swenson Cameron V. , Sambold Nicholas A. , Marchand Jorge A. , Millar Douglas C. , Chang Michelle C. Y.
Published: March 2023

Biocatalytic C–H activation has the potential to merge enzymatic and synthetic strategies for bond formation. Fe
II
/αKG-dependent halogenases are particularly distinguished for their ability both to control selective C–H activation as well as to direct group transfer of a bound anion along a reaction axis separate from oxygen rebound, enabling the development of new transformations. In this context, we elucidate the basis for the selectivity of enzymes that perform selective halogenation to yield 4-Cl-lysine (BesD), 5-Cl-lysine (HalB), and 4-Cl-ornithine (HalD), allowing us to probe how site-selectivity and chain length selectivity are achieved. We now report the crystal structure of the HalB and HalD, revealing the key role of the substrate-binding lid in positioning the substrate for C
4
vs C
5
chlorination and recognition of lysine vs ornithine. Targeted engineering of the substrate-binding lid further demonstrates that these selectivities can be altered or switched, showcasing the potential to develop halogenases for biocatalytic applications.
Superstructured NiMoO
4
@CoMoO
4
core-shell nanofibers for supercapacitors with ultrahigh areal capacitance
Authors: Chang Liang , Chen Shaoqin , Fei Yuhuan , Stacchiola Dario J. , Hu Yun Hang
Published: March 2023

High areal capacitance for a practical supercapacitor electrode requires both large mass loading and high utilization efficiency of electroactive materials, which presents a great challenge. Herein, we demonstrated the unprecedented synthesis of superstructured NiMoO
4
@CoMoO
4
core-shell nanofiber arrays (NFAs) on a Mo-transition-layer-modified nickel foam (NF) current collector as a new material, achieving the synergistic combination of highly conductive CoMoO
4
and electrochemical active NiMoO
4
. Moreover, this superstructured material exhibited a large gravimetric capacitance of 1,282.2 F/g in 2 M KOH with a mass loading of 7.8 mg/cm
2
, leading to an ultrahigh areal capacitance of 10.0 F/cm
2
that is larger than any reported values of CoMoO
4
and NiMoO
4
electrodes. This work provides a strategic insight for rational design of electrodes with high areal capacitances for supercapacitors.
Single-nuclei RNA sequencing (snRNA-seq) uncovers trophoblast cell types and lineages in the mature bovine placenta
Authors: Davenport Kimberly M. , Ortega M. Sofia , Liu Hongyu , O’Neil Eleanore V. , Kelleher Andrew M. , Warren Wesley C. , Spencer Thomas E.
Published: March 2023

Ruminants have a semi-invasive placenta, which possess highly vascularized placentomes formed by maternal endometrial caruncles and fetal placental cotyledons and required for fetal development to term. The synepitheliochorial placenta of cattle contains at least two trophoblast cell populations, including uninucleate (UNC) and binucleate (BNC) cells that are most abundant in the cotyledonary chorion of the placentomes. The interplacentomal placenta is more epitheliochorial in nature with the chorion developing specialized areolae over the openings of uterine glands. Of note, the cell types in the placenta and cellular and molecular mechanisms governing trophoblast differentiation and function are little understood in ruminants. To fill this knowledge gap, the cotyledonary and intercotyledonary areas of the mature day 195 bovine placenta were analyzed by single nuclei analysis. Single-nuclei RNA-seq analysis found substantial differences in cell type composition and transcriptional profiles between the two distinct regions of the placenta. Based on clustering and cell marker gene expression, five different trophoblast cell types were identified in the chorion, including proliferating and differentiating UNC and two different types of BNC in the cotyledon. Cell trajectory analyses provided a framework for understanding the differentiation of trophoblast UNC into BNC. The upstream transcription factor binding analysis of differentially expressed genes identified a candidate set of regulator factors and genes regulating trophoblast differentiation. This foundational information is useful to discover essential biological pathways underpinning the development and function of the bovine placenta.
In situ FRET-based localization of the N terminus of myosin binding protein-C in heart muscle cells
Authors: Chandler Jessica , Treacy Conor , Ameer-Beg Simon , Ehler Elisabeth , Irving Malcolm , Kampourakis Thomas
Published: March 2023

Cardiac myosin binding protein-C (cMyBP-C) is a thick filament–associated regulatory protein frequently found mutated in patients suffering from hypertrophic cardiomyopathy (HCM). Recent in vitro experiments have highlighted the functional significance of its N-terminal region (NcMyBP-C) for heart muscle contraction, reporting regulatory interactions with both thick and thin filaments. To better understand the interactions of cMyBP-C in its native sarcomere environment, in situ Foerster resonance energy transfer–fluorescence lifetime imaging (FRET–FLIM) assays were developed to determine the spatial relationship between the NcMyBP-C and the thick and thin filaments in isolated neonatal rat cardiomyocytes (NRCs). In vitro studies showed that ligation of genetically encoded fluorophores to NcMyBP-C had no or little effect on its binding to thick and thin filament proteins. Using this assay, FRET between mTFP conjugated to NcMyBP-C and Phalloidin-iFluor 514 labeling the actin filaments in NRCs was detected by time-domain FLIM. The measured FRET efficiencies were intermediate between those observed when the donor was attached to the cardiac myosin regulatory light chain in the thick filaments and troponin T in the thin filaments. These results are consistent with the coexistence of multiple conformations of cMyBP-C, some with their N-terminal domains binding to the thin filament and others binding to the thick filament, supporting the hypothesis that the dynamic interchange between these conformations mediates interfilament signaling in the regulation of contractility. Moreover, stimulation of NRCs with β-adrenergic agonists reduces FRET between NcMyBP-C and actin-bound Phalloidin, suggesting that cMyBP-C phosphorylation reduces its interaction with the thin filament.
Gate-tunable transport in van der Waals topological insulator Bi4Br4 nanobelts
Authors: Wu Si-Li , Ren Zhi-Hui , Zhang Yu-Qi , Li Yong-Kai , Han Jun-Feng , Duan Jun-Xi , Wang Zhi-Wei , Li Cai-Zhen , Yao Yu-Gui
Published: March 2023

Bi4Br4 is a quasi-one-dimensional van der Waals topological insulator with novel electronic properties. Several efforts have been devoted to the understanding of its bulk form, yet it remains a challenge to explore the transport properties in low-dimensional structures due to the difficulty of device fabrication. Here we report for the first time a gate-tunable transport in exfoliated Bi4Br4 nanobelts. Notable two-frequency Shubnikov–de Haas oscillations oscillations are discovered at low temperatures, with the low- and high-frequency parts coming from the three-dimensional bulk state and the two-dimensional surface state, respectively. In addition, ambipolar field effect is realized with a longitudinal resistance peak and a sign reverse in the Hall coefficient. Our successful measurements of quantum oscillations and realization of gate-tunable transport lay a foundation for further investigation of novel topological properties and room-temperature quantum spin Hall states in Bi4Br4.
A rotating machinery fault feature extraction approach based on an adaptive wavelet denoising method and synthetic detection index
Authors: Zhou Tingxin , Zhang Guangtao , Lu Na , Yuan Wenlin , Guo Chaoyu , Zhang Jiaming
Published: March 2023

Feature extraction from vibration signals plays a vital role in rotating machinery fault diagnosis. The noise contained in the signals will interfere with the fault feature extraction result. Wavelet denoising (WD) is a commonly used method to reduce the noise, but its parameters are generally selected based on subjective experience. With this problem in mind, an adaptive wavelet denoising (AWD) method is proposed in this paper. Using permutation entropy to evaluate the signal noise level and taking its minimum value as the fitness function, the whale optimization algorithm is applied to optimize the WD parameters. Based on the AWD method and a synthetic detection index, a new feature extraction approach is proposed. Results from simulation experiments and engineering applications prove that the signal denoising performance of the AWD method and the fault feature extraction approach are satisfactory.
Coherence controlled generation of Gaussian quantum discord in a quantum beat laser
Authors: Qureshi Haleema Sadia , Ullah Shakir , Ghafoor Fazal
Published: March 2023

Quantum discord, an appropriate measure of quantum correlation, is analyzed in a two-mode Gaussian state of the cavity field evolved by a system of quantum beat laser. In the laser system, two arbitrary single-mode Gaussian states of the cavity fields and an external classical field couple to the atomic lasing medium. We calculate the time-dependent expression for the quantum discord both analytically and numerically, by following the reduced density matrix equation of the resulting cavity field. In this framework, we investigate the generation and control of Gaussian quantum discord in the two-mode Gaussian state of the cavity field at the output in terms of the purity and non-classicality of the two input cavity modes, the Rabi frequency of the classical driving field, the relative phase of the coupling parameters, and the damping rates of the cavity modes. The behaviour of quantum discord appears oscillatory due to the quantum beats in the output cavity field developed by the classical driving field in the medium as time passes. Moreover, we find that quantum discord switches on and off while adjusting the relative phase of the coupling parameters. Analysis of the analytical results agrees well with our numerical simulations.