bluuebunny/crossref_metadata_2025 huggingface dataset:
The proliferation of atypical hepatocytes and CDT1 expression in noncancerous tissue are associated with the postoperative recurrence of hepatocellular carcinoma
Authors: Moriyama Mitsuhiko , Kanda Tatsuo , Midorikawa Yutaka , Matsumura Hiroshi , Masuzaki Ryota , Nakamura Hitomi , Ogawa Masahiro , Matsuoka Shunichi , Shibata Toshikatu , Yamazaki Motomi , Kuroda Kazumichi , Nakayama Hisashi , Higaki Tokio , Kanemaru Kazunori , Miki Toshio , Sugitani Masahiko , Takayama Tadatoshi
Published: November 2022

Recently, we reported that extent of proliferation of atypical hepatocytes (atypical hepatocytes) was most important histological risk factor for development of hepatocellular carcinoma (HCC) from chronic hepatitis C or liver cirrhosis. Here, we aimed to clarify whether the atypical hepatocytes in noncancerous sections is also involved in postoperative recurrence. Furthermore, we investigated significant genes involved in the atypical hepatocytes. Association between the extent of atypical hepatocytes in noncancerous tissue and postoperative recurrence was validated in 356 patients with HCC. Next, we identified putative signature genes involved in extent of atypical hepatocytes. First, atypical hepatocytes or hepatocytes other than the atypical hepatocyte in noncancerous sections of 4 HCC patients were selectively collected by laser capture microdissection (LCM). Second, the gene expression profiles of the selected hepatocyte populations were compared using Ion AmpliSeq Transcriptome Human Gene Expression Kit (Thermo Fisher SCIENTIFIC, Waltham, MA, USA) analysis. Finally, we validated the mRNA expression of the extracted genes in noncancerous frozen liver tissue from 62 patients with HCC by RT-qPCR to identify the signature genes involved in both the extent of atypical hepatocytes and postoperative recurrence. Furthermore, the extent of atypical hepatocytes and CDT1 expression in noncancerous sections from 8 patients with HCC were also validated by selectively collecting samples using LCM. The extent of atypical hepatocytes was associated with postoperative recurrence. Of the genes that showed significant differences in expression levels between two populations, the expression of the chromatin licensing and DNA replication factor 1 (CDT1) gene was most strongly associated with the extent of atypical hepatocytes and was also associated with postoperative recurrence. Furthermore, CDT1-positive cells that exhibited stronger expression resembled those morphologically considered to be atypical hepatocytes. CDT1 and Ki-67 were colocalized in the nuclei of both hepatocytes and cancer cells. The hepatocytes in noncancerous livers were not uniform in each hepatocyte population, suggesting that the accumulation of genetic abnormalities was variable. We found that the strong degree of atypical hepatocytes and highCDT1mRNA expression represent a high carcinogenic state of the liver. Thus, we consider the evaluation of degree of these could support the personalized medicine.
Development of multi-residue gas chromatography coupled with mass spectrometry methodologies for the measurement of 15 chemically different disinfection by-products (DBPs) of emerging concern in drinking water from two different Portuguese water treatment plants
Authors: Chaves Raquel S. , Rodrigues Joao E. , Santos Miguel M. , Benoliel Maria J. , Cardoso Vitor V.
Published: November 2022

MA-based methods were validated to measure 15 chemically different DBPs in drinking water matrices. The measurement of target DBPs in drinking waters suggested occurrence levels lower than the obtained MQLs.
A highly sensitive competitive aptasensor for AFB1 detection based on an exonuclease-assisted target recycling amplification strategy
Authors: Zhan Hongyan , Yang Si , Li Chenxi , Liu Rong , Chen Wenliang , Wang Xiaoli , Zhao Yansong , Xu Kexin
Published: November 2022

Schematic of the construction of the MB-dsDNA competitive aptasensor based on (A) molecular docking simulation design and (B) its assembly and (C) working principle of the exonuclease-assisted target recycling amplification strategy for AFB1 detection.
A MALDI-MS-based impact assessment of ZnO nanoparticles, nanorods and quantum dots on the lipid profile of bacterial pathogens
Authors: Gopal Judy , Hua Pei-Yang , Muthu Manikandan , Wu Hui-Fen
Published: November 2022

MALDI-MS-based impact analysis of ZnO nanomaterials of different morphologies on bacterial lipids.
Unprotected amine transfer performed by non-heme iron(ii) complexes
Authors: Boullé Alizée , Doumbia Aminata , Mahy Jean-Pierre , Avenier Frédéric
Published: November 2022

Direct amination of C–H or CC bonds using unprotected amino groups is very challenging, especially with earth abundant metal ions.
Gigantic supramolecular assemblies built from dynamic hierarchical organization between inorganic nanospheres and porphyrins
Authors: Grzhegorzhevskii Kirill , Haouas Mohamed , Lion Maxence , Vashurin Arthur , Denikaev Andrey , Marfin Yuriy , Kim Grigoriy , Falaise Clément , Cadot Emmanuel
Published: November 2022

The local environment of {Mo132} can be changed from a monolayer shell, exclusively built from porphyrin molecules, to a porphyrin-based double layer shell with intercalated TOS anions. Oligomers appear accompanied by a very efficient charge transfer.
A cationic gold-fluorenyl complex with a dative Au → C+ bond: synthesis, structure, and carbophilic reactivity
Authors: Litle Elishua D. , Gabbaï François P.
Published: November 2022

A complex in which a gold atom interacts with a highly Lewis acidic fluorenyl cation via an Au → C+ interaction has been synthesised and evaluated as a carbophilic catalyst.
Inherently chiral belt-shaped conjugated macrocycles with strong fluorescence and circularly polarized luminescence
Authors: Du Xu-Sheng , Han Xiao-Ni , Han Ying , Chen Chuan-Feng
Published: November 2022

A pair of inherently chiral belt-shaped conjugated macrocycles were synthesized, and they showed strong fluorescence and circularly polarized luminescence properties.
Defective graphene/SiGe heterostructures as anodes of Li-ion batteries: a first-principles calculation study
Authors: Song Jun , Jiang Mingjie , Wan Chi , Li Huijie , Zhang Qi , Chen Yuhui , Wu Xuehong , Yin Xuemei , Liu Juanfang
Published: November 2022

Defective graphene can form a stable heterostructure with SiGe and the formed heterostructure with defects can accommodate more Li and ensure the capacity, cycling and safety characteristics for Def-G/S as an anode for Li-ion batteries.
Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT
Authors: Soares Edmar A. , Paier Joachim , Gura Leonard , Burson Kristen , Ryczek Catherine , Yang Zechao , Stavale Fernando , Heyde Markus , Freund Hans-Joachim
Published: November 2022

Structure and registry of the silica bilayer film with respect to its supporting metal substrate revealed by low energy electron diffraction.
Phosphorus doped and defect modified graphitic carbon nitride for boosting photocatalytic hydrogen production
Authors: Chen Lu , Yan Guiyang , Liu Xiyao , Ying Shaoming , Xia Yuzhou , Ning Shangbo , Wang Xuxu
Published: November 2022

The PCNx photocatalyst exhibits a remarkable photocatalytic hydrogen production rate of 59.1 μmol h−1, which was 123.1 times higher than that of pristine g-C3N4. Its apparent quantum efficiency was 8.73% at 420 nm.
Concluding remarks: Fundamentals, applications and future of mechanochemistry
Authors: Craig Stephen L.
Published: November 2022

Mechanochemical response is the result of a complex integration of many factors, but methods for disentangling the various contributions are emerging.
The effects of a green Rooibos (Aspalathus linearis) extract on metabolic parameters and adipose tissue biology in rats fed different obesogenic diets
Authors: Kotzé-Hörstmann L. M. , Bedada D. T. , Johnson R. , Mabasa L. , Sadie-Van Gijsen H.
Published: November 2022

Supplementation with Rooibos extract modulated metabolic markers, adipocyte size and adipose stem cell (ASC) function in rats, under different dietary conditions. This is the first in vivo/ex vivo study to demonstrate effects of Rooibos on ASCs.
Integrated lipidomic and transcriptomic analyses reveal the mechanism of large yellow croaker roe phospholipids on lipid metabolism in normal-diet mice
Authors: Zhong Rongbin , Zhu Yujie , Zhang Huadan , Huo Yuming , Huang Ying , Cheng Wenjian , Liang Peng
Published: November 2022

Large yellow croaker roe phospholipids were found to be able to regulate the lipid metabolism of normal-diet mice mainly through influencing the gene expression in the liver closely related to the absorption and digestion of lipids.
Efficient discovery of potent α-glucosidase inhibitors from Paeoniae lactiflora using enzyme–MOF nanocomposites and competitive indicators
Authors: Chen Xinlin , Wu Ying , Gu Yucheng , Luo Jianguang , Kong Lingyi
Published: November 2022

In the present study, to gain further insight into this plant and find out potent GAA inhibitors, a novel ligand fishing strategy based on competitive indicator and enzyme-MOF nanocomposites was established.
Integrative analysis of the metabolome and transcriptome reveals the influence of Lactobacillus plantarum CCFM8610 on germ-free mice
Authors: Huang Pan , Yi Shanrong , Yu Leilei , Tian Fengwei , Zhao Jianxin , Zhang Hao , Chen Wei , Zhai Qixiao
Published: November 2022

This study describes the influence of Lactobacillus plantarum CCFM8610 on the host by employing transcriptome and untargeted metabolomics.
From benzofuro-, benzothieno- and 10-methylindolo-[2,3-b]-fused benzothiopyrano[4,3,2-de]quinolines to the corresponding benzothiopyrano[4,3,2-de]1,8-naphthyridines: synthesis and properties of these hexacyclic heteroaromatic compounds
Authors: Mast Nicolas , Erb William , Nauton Lionel , Moreau Pascale , Mongin Olivier , Roisnel Thierry , Macaigne Margaux , Robert Thomas , Bach Stéphane , Picot Laurent , Thiéry Valérie , Hurvois Jean-Pierre , Mongin Florence
Published: November 2022

Our attempts to access these heteroatom-containing aromatic hexacycles are reported, as well as their photophysical properties, and ability to inhibit the activity of PIM 1 and 2 protein kinases.
Substitution preference of chromium ions in the clinker phase of ordinary Portland cement
Authors: Zhu Jianping , Wu Qixiang , Guan Xuemao , Zhao Ruiqi
Published: November 2022

In this paper, the doping behavior of Cr in the OPC clinker phases was systematically investigated using experiments and density functional theory simulations.
Fluorescein-appended calixarene-functionalized supramolecular AIE-active liquid crystalline materials for self-assembly and bio-imaging applications
Authors: Sharma Vinay S. , Patel Unnati , Thakar Shweta , Rathod Suryajit L. , Sharma Anuj S. , Shrivastav Pranav S. , Athar Mohd
Published: November 2022

A new class of calixarene linked fluorescein based emissive supramolecular compounds with broad range of columnar liquid crystalline properties, self-assembly, photophysical, DFT and bio-imaging applications.
Design, synthesis and biological evaluation of novel potent STAT3 inhibitors based on related heterocycle-fused naphthoquinones for cancer therapy
Authors: Chen Yuanguang , Xu Huashen , Chen Lu , Zhang Maoying , Yang Dexiao , Tong Minghui , Shi Xuan , Liu Zhongbo , Chen Guoliang
Published: November 2022

Persistently activated signal transducer and activator of transcription 3 (STAT3) plays an important role in the development of multiple cancers, and therefore it is a potential therapeutic target for cancer treatment.
Self-strengthening stimuli-responsive nanocomposite hydrogels
Authors: Howard Elizabeth , Li Minghao , Kozma Michael , Zhao Jiayu , Bae Jinhye
Published: November 2022

Rearrangement of the internal structure of NC-PNIPAM nanocomposite hydrogels through heating or salt treatment renders self-strengthening properties to the nanocomposite hydrogels.
Selective reduction of nitroarenes using Ru/C and CaH2
Authors: Robles-Henríquez Ramiro , Chávez-Vega Tomás , Gallardo-Fuentes Sebastián , Lodeiro Lucas , Lühr Susan , Vilches-Herrera Marcelo
Published: November 2022

Highly selective reduction of nitro compounds using CaH2 and Ru/C in 2-MeTHF is reported, in most of the cases without the need for further purification.
Hyperpatone A, a polycyclic polyprenylated acylphloroglucinol with a rare 8/6/5/6/5 pentacyclic skeleton from Hypericum patulum
Authors: Zhang Feng , Yang Jue , Yi Ping , Li Ya-Nan , Hao Xiao-Jiang , Yuan Chun-Mao
Published: November 2022

Hyperpatone A (1), a highly oxidated polycyclic polyprenylated acylphloroglucinol (PPAP), with good cytotoxic and anti-flammatory activities was isolated from Hypericum patulum under the guidance of LC-MS investigation.
Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery
Authors: Tu Zhengkai , Stuyver Thijs , Coley Connor W.
Published: November 2022

This review outlines several organic chemistry tasks for which predictive machine learning models have been and can be applied.
Bulky magnesium(ii) and sodium(i) bisphenoxide catalysts for chemoselective transesterification of methyl (meth)acrylates
Authors: Zhao Xue , Ratanasak Manussada , Kon Kazumasa , Hasegawa Jun-ya , Ishihara Kazuaki
Published: November 2022

Bulky Mg(ii) and Na(i) bisphenoxides have been developed as extremely effective catalysts for the chemoselective transesterification of methyl (meth)acrylates. Plausible mechanisms are proposed based on the results of XRD and DFT calculations.
Mechanochemical protocol facilitates the generation of arylmanganese nucleophiles from unactivated manganese metal
Authors: Takahashi Rina , Gao Pan , Kubota Koji , Ito Hajime
Published: November 2022

A ball-milling approach allows the efficient activation of unactivated manganese metal and thus makes the direct generation of arylmanganese nucleophiles feasible without the need for complicated pre-activation processes and metal additives.
Insights into the thermodynamic–kinetic synergistic separation of propyne/propylene in anion pillared cage MOFs with entropy–enthalpy balanced adsorption sites
Authors: Jiang Yunjia , Wang Lingyao , Yan Tongan , Hu Jianbo , Sun Wanqi , Krishna Rajamani , Wang Dongmei , Gu Zonglin , Liu Dahuan , Cui Xili , Xing Huabin , Zhang Yuanbin
Published: November 2022

A chemically robust metal organic framework ZNU-2-Si with optimal pore chemistry and pore structure is reported for record C3H4storage and C3H4/C3H6separation by thermodynamic–kinetic synergism along with entropy–enthalpy balanced adsorption sites.
In vivo visualization of enantioselective targeting of amyloid and improvement of cognitive function by clickable chiral metallohelices
Authors: Du Zhi , Liu Chun , Liu Zhenqi , Song Hualong , Scott Peter , Du Xiubo , Ren Jinsong , Qu Xiaogang
Published: November 2022

Chiral metallohelix ΛA inhibited amyloid-β aggregation with enantioselectivity in vivo. Beyond the intrinsic bioactivity, alkyne-bearing ΛA was employed as a building block for convenient visualization and versatile modification via click reaction.
Voids induce wide-range modulation of elasticity for magnetic elastomers
Authors: Urano Rio , Saosamniang Pruetsakorn , Kaneko Tatsuo , Kawai Mika , Mitsumata Tetsu
Published: November 2022

The relationship between the magnetorheological effect and the void ratio for a polyurethane magnetic elastomer with voids was investigated using a dynamic viscoelastic measurement under a magnetic field of 500 mT.
Radar waveform design and processing using joint amplitude‐frequency‐phase modulation
Authors: Zhao Tiehua , Wu Qihua , Zhao Feng , Liu Xiaobin , Xiao Shunping
Published: November 2022

Radar waveform design is facing severe challenges with the development of radar countermeasure technology, such as easy access to intra‐pulse modulation property and poor anti‐recognition capabilities. Both frequency modulation and phase modulation can improve the waveform countermeasure performance in existing research. Amplitude modulation can also improve the anti‐identification ability of the waveform by increasing the signal complexity in the time domain, which is a newly developing modulation method. A joint amplitude‐frequency‐phase modulation (JAFPM) signal is proposed in this study, which has good waveform confrontation potential due to high waveform complexity and randomness. Besides, an echo processing method which combines matched filtering and compressed sensing reconstruction is further proposed based on sparse sampling characteristics of signal. Simulation results show that more accurate target information can be obtained compared with matched filtering processing under the condition of a low signal‐to‐noise ratio, which demonstrates the effectiveness of the proposed JAFPM radar waveform design and processing method.
Comments about birefringence dispersion, with group and phase birefringence measurements in polarization-maintaining fibers
Authors: Villedieu Thomas , Lablonde Laurent , Boiron Hugo , Steib Adrien , Mélin Gilles , Robin Thierry , Cadier Benoît , Rattier Maxime , Lefèvre Hervé C.
Published: November 2022

A recent JEOS-RP publication proposed Comments about Dispersion of Light Waves, and we present here complementary comments for birefringence dispersion in polarization-maintaining (PM) fibers, and for its measurement techniques based on channeled spectrum analysis. We start by a study of early seminal papers, and we propose additional explanations to get a simpler understanding of the subject. A geometrical construction is described to relate phase birefringence to group birefringence, and it is applied to the measurement of several kinds of PM fibers using stress-induced photo-elasticity, or shape birefringence. These measurements confirm clearly that the difference between group birefringence and phase birefringence is limited to 15–20% in stress-induced PM fibers (bow-tie, panda, or tiger-eye), but that it can get up to a 3-fold factor with an elliptical-core (E-core) fiber. There are also surprising results with solid-core micro-structured PM fibers, that are based on shape birefringence, as E-core fibers.
Underwater multi-frame target images mosaic method based on adaptive image enhancement
Authors: ZHANG Wenbo , LIU Weidong , LI Le , LI Jiyu , LI Yanli , JIAO Huifeng
Published: November 2022

The severe attenuation and scattering of light in the water reduces the effective field of view of the underwater camera, making the scene information contained in a single image limited, and it is difficult to meet the application requirements of the large-scale underwater scenes. To solve this problem, an underwater multi-frame target images mosaic method based on adaptive image enhancement is proposed in this paper. Firstly, the image blur prior is used to achieve the adaptive enhancement of underwater images to suppress the blur and colour distortion of underwater images. Then, the feature point matching method based on the improved SURF realizes the extraction and matching of the feature points of underwater multi-frame target images. Finally, combining with the fusion strategy of gradual in and out, the seamless splicing and fusion of underwater multi-frame target images is realized. The pool and shallow sea tests were carried out respectively, and the results show that the method proposed in this paper increases the number of effective feature point matching and improves the splicing effect.
Underwater magnetic field measurement error compensation based on improved mayfly algorithm
Authors: LI Linfeng , LIU Weidong , LI Le
Published: November 2022

This paper investigates the magnetic filed interference problem when the ROV equipped with a three-axis magnetometer measures the magnetic field of underwater magnetic targets within a short range, and a magnetic field compensation method based on an improved mayfly algorithm is proposed to improve the measurement accuracy of underwater magnetic field information. Firstly, a compensation model is established based on the installation error of the three-axis magnetometer and the interference magnetic field of the ROV. Then, in view of the problem that the original mayfly algorithm is easy to fall into local optimal and the convergence accuracy is poor, the Tent chaotic sequence and the Levy flight mutation strategy are introduced to improve the original mayfly algorithm. Finally, a series of magnetic field information is obtained through the three-axis magnetometer, and the original mayfly algorithm, particle swarm algorithm and improved mayfly algorithm are used to estimate the compensation parameters. The experimental results show that the improved mayfly algorithm has obtained faster convergence speed and higher compensation accuracy than others.
Direct laser writing of resonant periodic nanostructures in thin light-emitting films of CdSe/CdZnS core/shell nanoplatelets
Authors: Azizov Ruslan , Sinev Ivan , Işık Furkan , Shabani Farzan , Pushkarev Anatoly , Yurdakul Iklim , Delikanli Savas , Demir Hilmi Volkan , Makarov Sergey
Published: November 2022

Core/shell CdSe/CdZnS nanoplatelets (NPLs) are a promising class of nanomaterials for lasing applications owing to their low thresholds and high stability of stimulated emission generation as compared with many other types of colloids. Moreover, they can be self-assembled into high-quality thin films by simple methods of deposition. However, the high throughput and reproducible methods for nanopatterning of such films for advanced light-emitting applications are still missing. In this work, we show direct laser writing on thin films assembled from CdSe/CdZnS NPLs using either spin-coating or the self-assembly method for the purpose of fabricating. Using theoretical calculations, we design the period of the structures to achieve high quality-factor optical modes in the emission band of NPLs. In these nanostructured NPL films, fabricated according to the design, we observe photoluminescence enhancement and directional outcoupling effects. The proposed approach holds great potential for LEDs with improved outcoupling and for distributed feedback lasers or lasers based on bound states in the continuum with directly written optical cavities.
Diffusion theory of molecular liquids in the energy representation and application to solvation dynamics
Authors: Okita Kazuya , Kasahara Kento , Matubayasi Nobuyuki
Published: November 2022

The generalized Langevin equation (GLE) formalism is a useful theoretical fundament for analyzing dynamical phenomena rigorously. Despite the systematic formulation of dynamics theories with practical approximations, however, the applicability of GLE-based methods is still limited to simple polyatomic liquids due to the approximate treatment of molecular orientations involved in the static molecular liquid theory. Here, we propose an exact framework of dynamics based on the GLE formalism incorporating the energy representation theory of solution, an alternative static molecular liquid theory. A fundamental idea is the projection of the relative positions and orientations of solvents around a solute onto the solute–solvent interaction, namely the energy coordinate, enabling us to describe the dynamics on a one-dimensional coordinate. Introducing systematic approximations, such as the overdamped limit, leads to the molecular diffusion equation in the energy representation that is described in terms of the distribution function of solvents on the energy coordinate and the diffusion coefficients. The present theory is applied to the solvation dynamics triggered by the photoexcitation of benzonitrile. The long-time behavior of the solvation time correlation function is in good agreement with that obtained by the molecular dynamics simulation.
Bivariational time-dependent wave functions with biorthogonal adaptive basis sets: General formulation and regularization of equations of motion through polar decomposition
Authors: Højlund Mads Greisen , Jensen Andreas Buchgraitz , Zoccante Alberto , Christiansen Ove
Published: November 2022

We derive general bivariational equations of motion (EOMs) for time-dependent wave functions with biorthogonal time-dependent basis sets. The time-dependent basis functions are linearly parameterized and their fully variational time evolution is ensured by solving a set of so-called constraint equations, which we derive for arbitrary wave function expansions. The formalism allows division of the basis set into an active basis and a secondary basis, ensuring a flexible and compact wave function. We show how the EOMs specialize to a few common wave function forms, including coupled cluster and linearly expanded wave functions. It is demonstrated, for the first time, that the propagation of such wave functions is not unconditionally stable when a secondary basis is employed. The main signature of the instability is a strong increase in non-orthogonality, which eventually causes the calculation to fail; specifically, the biorthogonal active bra and ket bases tend toward spanning different spaces. Although formally allowed, this causes severe numerical issues. We identify the source of this problem by reparametrizing the time-dependent basis set through polar decomposition. Subsequent analysis allows us to remove the instability by setting appropriate matrix elements to zero. Although this solution is not fully variational, we find essentially no deviation in terms of autocorrelation functions relative to the variational formulation. We expect that the results presented here will be useful for the formal analysis of bivariational time-dependent wave functions for electronic and nuclear dynamics in general and for the practical implementation of time-dependent CC wave functions in particular.
Density-functional theory vs density-functional fits: The best of both
Authors: Becke Axel D.
Published: November 2022

In a recent paper [A. D. Becke, J. Chem. Phys. 156, 214101 (2022)], we compared two Kohn–Sham density functionals based on physical modeling and theory with the best density-functional power series fits in the literature. With only a handful of physically motivated pre-factors, our functionals matched, and even slightly exceeded, the performance of the best power-series functionals on the general main group thermochemistry, kinetics, and noncovalent interactions (GMTKN55) chemical database of Goerigk et al. [Phys. Chem. Chem. Phys. 19, 32184 (2017)]. This begs the question: how much can their performance be improved by adding power-series terms of our own? We address this question in the present work. First, we describe a series expansion variable that we believe contains more local physics than any other variable considered to date. Then we undertake modest, one-dimensional fits to the GMTKN55 data with our theory-based functional corrected by power-series exchange and dynamical correlation terms. We settle on 12 power-series terms (plus six parent terms) and achieve the lowest GMTKN55 “WTMAD2” error yet reported, by a substantial margin, for a hybrid Kohn–Sham density functional. The new functional is called “B22plus.”
Two-dimensional ferromagnetic materials: From materials to devices
Authors: Wang Hao , Li Xingyuan , Wen Yao , Cheng Ruiqing , Yin Lei , Liu Chuansheng , Li Zhongwei , He Jun
Published: November 2022

The magnetic anisotropy can stabilize long-range ferromagnetic order in pristine two-dimensional (2D) crystals, which inspires the research of fundamental physics and spintronic devices based on 2D ferromagnetic materials. 2D ferromagnetic materials with intriguing magnetic properties offer an excellent platform for studying magnetism at 2D limit and exploring advanced spintronic devices. As the dimensionality decreases to 2D scale, 2D ferromagnetic materials exhibit distinctive magnetic properties compared with their bulk counterparts. In this Perspective, the recent progress and prospects of 2D ferromagnetic materials in magnetism, manipulation, and device applications are highlighted.
Analytical gradients and derivative couplings for the TDDFT-1D method
Authors: Athavale Vishikh , Teh Hung-Hsuan , Shao Yihan , Subotnik Joseph
Published: November 2022

We derive and implement analytic gradients and derivative couplings for time-dependent density functional theory plus one double (TDDFT-1D) which is a semiempirical configuration interaction method whereby the Hamiltonian is diagonalized in a basis of all singly excited configurations and one doubly excited configuration as constructed from a set of reference Kohn–Sham orbitals. We validate the implementation by comparing against finite difference values. Furthermore, we show that our implementation can locate both optimized geometries and minimum-energy crossing points along conical seams of S1/S0 surfaces for a set of test cases.
The effect of defect and substitution on barocaloric performance of neopentylglycol plastic crystals
Authors: Li Fangbiao , Niu Chang , Xu Xiong , Li Min , Wang Hui
Published: November 2022

Plastic crystal neopentylglycol (NPG, C5H12O2) has become an important candidate material in the future solid-state refrigeration field due to its huge colossal barocaloric effects near room temperature. However, NPG encounters significant shortcomings in practical cooling process that hinders its further application. Here, we systematically investigate the effect of defects and substituting a small amount of additional alien molecules on the barocaloric performance of NPG plastic crystals. It is found that low concentration of defects and substitution moderately affect the isothermal entropy, adiabatic temperature, and thermal hysteresis of NPG. Importantly, the substituted carbon nanotubes significantly enhance the thermal conductivity by more than one order of magnitude, arising from structural-modification enhanced acoustic phonons. Using dimensionless variable, we define the comprehensive cooling performance that represents the most promising working materials for barocaloric refrigeration. The present work provides important guidance on improving the barocaloric performance of NPG as prototypical plastic crystals for practical cooling applications.
Stabilization effect of acoustic metasurfaces on broadband disturbances in a Mach 6 boundary-layer flow
Authors: Zhao Rui , Fan Yuxiang , Liu Xiao , Wen Chihyung
Published: November 2022

In this study, acoustic metasurfaces are optimized to suppress broadband frequencies of unstable modes in a Mach 6 boundary-layer flow. The metasurface is cut into five pieces, and geometrical parameters of each piece are optimized to afford a comprehensive admittance response to the local frequencies of the first and second modes. It shows the designed broadband metasurface not only is advantageous for stabilizing disturbances above the metasurface region but also inhibits the fast growth rate of low-frequency disturbances on the downstream smooth wall.
First-principles superadiabatic theory for the dynamics of inhomogeneous fluids
Authors: Tschopp S. M. , Brader J. M.
Published: November 2022

For classical many-body systems subject to Brownian dynamics, we develop a superadiabatic dynamical density functional theory (DDFT) for the description of inhomogeneous fluids out-of-equilibrium. By explicitly incorporating the dynamics of the inhomogeneous two-body correlation functions, we obtain superadiabatic forces directly from the microscopic interparticle interactions. We demonstrate the importance of these nonequilibrium forces for an accurate description of the one-body density by numerical implementation of our theory for three-dimensional hard-spheres in a time-dependent planar potential. The relaxation of the one-body density in superadiabatic-DDFT is found to be slower than that predicted by standard adiabatic DDFT and significantly improves the agreement with Brownian dynamics simulation data. We attribute this improved performance to the correct treatment of structural relaxation within the superadiabatic-DDFT. Our approach provides fundamental insight into the underlying structure of dynamical density functional theories and makes possible the study of situations for which standard approaches fail.
A two-site triplet exciton hopping model: Application to 3P700
Authors: Kandrashkin Yuri E. , van der Est Art
Published: November 2022

A model is presented describing the effect on spin-polarized transient EPR signals caused by incoherent state hopping between two sites. It is shown that the size of the spin state space can be reduced by half to the subspace described by the site-average Hamiltonian and that the dynamics of the system results in a redistribution of the population between its eigenstates. Analytical expressions for the rates of population redistribution and the line shape are derived for the general case in which the back-and-forth rates are unequal. The EPR signals calculated using these expressions are in very good agreement with those obtained by direct numerical solution of the density matrix rate equations. The model is then used to investigate the influence of exciton hopping on triplet state transient EPR spectra. Using the triplet state of the primary donor of Photosystem I as an example, it is shown that the influence of unequal hopping rates becomes more pronounced in the spectrum at longer delay times after the laser flash.
Skewed paternity impacts genetic diversity in a small reintroduced population of western quolls (Dasyurus geoffroii)
Authors: Manning Tessa P. , Austin Jeremy J. , Moseby Katherine E. , Jensen Melissa A.
Published: November 2022

Reintroduction programs can face issues maintaining genetic diversity due to founder effects, and subsequent bottlenecks related to mortality and reproductive skews in the first generations after release. We assessed genetic diversity and undertook a pedigree analysis of 12 founders and 23 first-generation western quolls (Dasyurus geoffroii) at a reintroduced population at Arid Recovery, South Australia, in 2018. Genetic pedigrees showed that five of the eight females and three of the four males produced offspring. We also identified multiple paternity in this species. However, skewed paternity was evident with one male siring 65% of the sampled offspring. The reason for the paternity skew is unclear. The most successful male was smaller in body mass but had the largest home range compared to the other males, was released 4 days prior to two of the other males and spent more time inside the reserve. Failure of 33% of founders to breed in the first year combined with the strong paternity skew indicate that genetic drift and inbreeding pose a risk to the long-term success of this reintroduction. Genetic management, including the release of additional males, has already been undertaken, but may be required longer-term. Future quoll reintroductions should test if releasing all males simultaneously reduces paternity skew, and paternity should be measured through several generations to determine if paternity skew is a reintroduction protocol issue or one that is common in small populations more generally.
Health benefits of oat (Avena sativa) and nutritional improvement through plant breeding interventions
Authors: Sood Vinod Kumar , Sanadya Sanjay Kumar , Kumar Sawan , Chand Subhash , Kapoor Rahul
Published: November 2022

Since the Bronze Age, oat (Avena sativa L.) has been used mainly as an animal feed. Currently, it is in high demand for human consumption because of its nutritional properties, which improve health and wellbeing. Oat is a good source of protein, carbohydrates, lipid, minerals, vitamins and phenolic compounds. However, quality traits are usually polygenic and subjected to non-heritable factors, making quality improvement difficult. Several conventional breeding approaches such as pure line selection, pedigree selection, mutagenesis, wide crosses and polyploidy have been extensively used to develop new and improved oat varieties, commonly for forage purposes. Molecular approaches such as use of molecular markers, QTL mapping, genome-wide association studies, genetic engineering, genomic selection and speed breeding are being utilised to identify traits/genes of interest, produce plants carrying the desired agronomic and climatic resilience traits, and accelerate genetic gain. There has been minimal focus on nutrient enrichment and the development of high-quality, enriched oat genetic resources. Herein, we address and compile much-needed, up-to-date information on comparative analysis of oat nutritional and phytochemical properties with those of other cereals. We also consider the importance and involvement of conventional breeding in the modern approaches. This updated information provides guidance for oat breeders to develop nutrient-enriched varieties and points to future prospects towards oat quality improvement.
The multifaceted role of GCM1 during trophoblast differentiation in the human placenta
Authors: Jeyarajah Mariyan J. , Jaju Bhattad Gargi , Kelly Rachel D. , Baines Kelly J. , Jaremek Adam , Yang Fei-Hung P. , Okae Hiroaki , Arima Takahiro , Dumeaux Vanessa , Renaud Stephen J.
Published: November 2022

Remodeling of the uterine vasculature by invasive extravillous trophoblasts (EVTs) is a critical aspect of human placentation. Insufficient EVT invasion can lead to severe obstetrical complications like preeclampsia, intrauterine growth restriction, and preterm birth. Glial cells missing-1 (GCM1) is a transcription factor that is crucial for proper placentation in mice, and is highly expressed in human syncytiotrophoblast (ST) and EVTs. GCM1 is classically considered a master regulator of ST formation, but little is known about its contribution to the development and function of EVTs. Therefore, in this study we test the hypothesis that GCM1 is a critical regulator of both EVT and ST development and function. We show that GCM1 is highly expressed in human trophoblast stem (TS) cells differentiated into either ST or EVTs. Knockdown of GCM1 in TS cells hindered differentiation into both ST and EVT pathways. When placed in ST media, GCM1-knockdown cells formed small, unstable clusters; when placed in EVT media, cells had altered morphology and transcript profiles resembling cells trapped in an intermediate state between CT and EVT, and invasive capacity through matrix was reduced. RNA sequencing analysis of GCM1-deficient TS cells revealed downregulation of EVT-associated genes and enrichment in transcripts related to WNT signaling, which was linked to decreased expression of the EVT master regulator ASCL2 and the WNT antagonist NOTUM. Our findings reveal an essential role of GCM1 during ST and EVT development, and suggest that GCM1 regulates differentiation of human TS cells into EVTs by inducing expression of ASCL2 and NOTUM.
Exogenous and endogenous spatial attention in crows
Authors: Quest Malte , Rinnert Paul , Hahner Linus , Nieder Andreas
Published: November 2022

Attention describes the ability to selectively process a particular aspect of the environment at the expense of others. Despite the significance of selective processing, the types and scopes of attentional mechanisms in nonprimate species remain underexplored. We trained four carrion crows in Posner spatial cueing tasks using two separate protocols where the attention-capturing cues are shown at different times before target onset at either the same or a different location as the impending target. To probe automatic bottom-up, or exogenous, attention, two naïve crows were tested with a cue that had no predictive value concerning the location of the subsequent target. To examine volitional top-down, or endogenous, attention, the other two crows were tested with the previously learned cues that predicted the impending target location. Comparing the performance for valid (cue and target at same location) and invalid (cue and target at opposing locations) cues in the nonpredictive cue condition showed a transient, mild reaction time advantage signifying exogenous attention. In contrast, there was a strong and long-lasting performance advantage for the valid conditions with predictive cues indicating endogenous attention. Together, these results demonstrate that crows possess two different attention mechanisms (exogenous and endogenous). These findings signify that crows possess a substantial attentional capacity and robust cognitive control over attention allocation.
Three-dimensional chiral morphodynamics of chemomechanical active shells
Authors: Yin Sifan , Li Bo , Feng Xi-Qiao
Published: November 2022

Morphogenesis of active shells such as cells is a fundamental chemomechanical process that often exhibits three-dimensional (3D) large deformations and chemical pattern dynamics simultaneously. Here, we establish a chemomechanical active shell theory accounting for mechanical feedback and biochemical regulation to investigate the symmetry-breaking and 3D chiral morphodynamics emerging in the cell cortex. The active bending and stretching of the elastic shells are regulated by biochemical signals like actomyosin and RhoA, which, in turn, exert mechanical feedback on the biochemical events via deformation-dependent diffusion and inhibition. We show that active deformations can trigger chemomechanical bifurcations, yielding pulse spiral waves and global oscillations, which, with increasing mechanical feedback, give way to traveling or standing waves subsequently. Mechanical feedback is also found to contribute to stabilizing the polarity of emerging patterns, thus ensuring robust morphogenesis. Our results reproduce and unravel the experimentally observed solitary and multiple spiral patterns, which initiate asymmetric cleavage in
Xenopus
and starfish embryogenesis. This study underscores the crucial roles of mechanical feedback in cell development and also suggests a chemomechanical framework allowing for 3D large deformation and chemical signaling to explore complex morphogenesis in living shell-like structures.
The effect of masks on cognitive performance
Authors: Smerdon David
Published: November 2022

The use of face masks has been a key response to the COVID-19 pandemic in almost every country. However, despite widespread use of masks in classrooms and offices around the world, almost nothing is known about their effects on cognitive performance. Using a natural experiment, I show that mandatory mask wearing has a negative causal effect on the cognitive performance of competitive chess players. I analyzed the quality of almost 3 million chess moves played by 8,531 individuals (ages 5–98 y) in 18 countries before and during the pandemic. Wearing a mask decreased the quality of players’ decisions—a measure of their cognitive performance—by approximately one-third of an SD. However, the disruptive effect of masks is relatively short-lived, gradually weakening such that there is no measurable disadvantage from wearing a mask after roughly 4 h of play. The mask effect is driven by a large, negative effect for experts, with minimal change in performance at lower levels, and is stronger in high-incentive competitions. I provide support for a distraction mechanism whereby masks interfere with performance when working memory load is high.
Spatial contextual recognition memory updating is modulated by dopamine release in the dorsal hippocampus from the locus coeruleus
Authors: Gálvez-Márquez Donovan K. , Salgado-Ménez Mildred , Moreno-Castilla Perla , Rodríguez-Durán Luis , Escobar Martha L. , Tecuapetla Fatuel , Bermudez-Rattoni Federico
Published: November 2022

Detecting novelty is critical to consolidate declarative memories, such as spatial contextual recognition memory. It has been shown that stored memories, when retrieved, are susceptible to modification, incorporating new information through an updating process. Catecholamine release in the hippocampal CA1 region consolidates an object location memory (OLM). This work hypothesized that spatial contextual memory updating could be changed by decreasing catecholamine release in the hippocampal CA1 terminals from the locus coeruleus (LC). In a mouse model expressing Cre-recombinase under the control of the tyrosine hydroxylase (TH) promoter, memory updating was impaired by photoinhibition of the CA1 catecholaminergic terminals from the LC (LC-CA1) but not from the ventral tegmental area (VTA-CA1). In vivo microdialysis confirmed that the extracellular concentration of both dopamine (DA) and noradrenaline (NA) decreased after photoinhibition of the LC-CA1 terminals (but not VTA-CA1) during the OLM update session. Furthermore, DA D1/D5 and beta-adrenergic receptor antagonists disrupted behavior, but only the former impaired memory updating. Finally, photoinhibition of LC-CA1 terminals suppressed long-term potentiation (LTP) induction in Schaffer’s collaterals as a plausible mechanism for memory updating. These data will help understand the underpinning mechanisms of DA in spatial contextual memory updating.
Inappropriate prescribing of opioids for patients undergoing surgery
Authors: Varady Nathan H. , Worsham Christopher M. , Chen Antonia F. , Smith Eric L. , Woo Jaemin , Jena Anupam B.
Published: November 2022

In response to the opioid epidemic in the United States, states have passed policies aimed at regulating how opioids are prescribed by physicians. For such policies to be effective, however, opioids must be prescribed to the patients for whom they are intended. Whether opioid prescriptions are written for those who are not intended to consume them is empirically difficult to show. In a commercially insured population, we examined opioid prescriptions written for and filled by spouses of patients undergoing outpatient surgery on the day of a patient’s surgery compared with the surrounding days. Because patients may be unable to fill prescriptions themselves immediately after surgery, surgeons may prescribe opioids to a patient’s spouse, which would be clinically inappropriate. Among 450,125 opioid-naïve couples studied, for patients who did not fill perioperative opioid prescriptions themselves, the rate of spousal fills on the day of surgery (DOS) was 2.39 fills per 1,000 surgeries compared with 0.44 fills on all other perioperative days (adjusted odds ratio (aOR), 5.5, 95% CI, 4.6–6.5). Increases in spousal opioid fills were not present for patients that filled opioid prescriptions themselves. These findings suggest intentional, clinically inappropriate prescribing of opioids.
Metal retention and replacement in QueD2 protect queuosine-tRNA biosynthesis in metal-starved
Acinetobacter baumannii
Authors: Jordan Matthew R. , Gonzalez-Gutierrez Giovanni , Trinidad Jonathan C. , Giedroc David P.
Published: November 2022

In response to bacterial infection, the vertebrate host employs the metal-sequestering protein calprotectin (CP) to withhold essential transition metals, notably Zn(II), to inhibit bacterial growth. Previous studies of the impact of CP-imposed transition-metal starvation in
A. baumannii
identified two enzymes in the de novo biosynthesis pathway of queuosine-transfer ribonucleic acid (Q-tRNA) that become cellularly abundant, one of which is QueD2, a 6-carboxy-5,6,7,8-tetrahydropterin (6-CPH
4
) synthase that catalyzes the initial, committed step of the pathway. Here, we show that CP strongly disrupts Q incorporation into tRNA. As such, we compare the
Ab
QueD2 “low-zinc” paralog with a housekeeping, obligatory Zn(II)-dependent enzyme QueD. The crystallographic structure of Zn(II)-bound
Ab
QueD2 reveals a distinct catalytic site coordination sphere and assembly state relative to QueD and possesses a dynamic loop, immediately adjacent to the catalytic site that coordinates a second Zn(II) in the structure. One of these loop-coordinating residues is an invariant Cys18, that protects QueD2 from dissociation of the catalytic Zn(II) while maintaining flux through the Q-tRNA biosynthesis pathway in cells. We propose a “metal retention” model where Cys18 introduces coordinative plasticity into the catalytic site which slows metal release, while also enhancing the metal promiscuity such that Fe(II) becomes an active cofactor. These studies reveal a complex, multipronged evolutionary adaptation to cellular Zn(II) limitation in a key Zn(II) metalloenzyme in an important human pathogen.