bluuebunny/crossref_metadata_2025_split huggingface dataset:
FAEC‐GAN: An unsupervised face‐to‐anime translation based on edge enhancement and coordinate attention
Authors: Lin Hong , Xu Chenchen , Liu Chun 
Published: January 2023

AbstractAnimation is a widely loved artistic form with high abstraction and powerful expression. The task of image translation from face to anime involves complex geometric and texture transformations, and requires the generated images with clear lines. The existing unsupervised image translation frameworks are often ineffective for this task. According to the characteristics of animation image, we propose an animation translation method based on edge enhancement and coordinate attention, which is called FAEC‐GAN. We design a novel edge discrimination network to identify the edge features of images, so that the generated anime images can present clear and coherent lines. And the coordinate attention module is introduced in the encoder to adapt the model to the geometric changes in translation, so as to produce more realistic animation images. In addition, our method combines the focal frequency loss and pixel loss, which can pay attention to both the frequency domain information and pixel information of the generated image to improve the visual effect of the image. The experimental results demonstrate that FAEC‐GAN is superior to the state‐of‐the‐art methods in the task of face‐to‐animation image translation.
Spatial adaptivity with boundary refinement for smoothed particle hydrodynamics fluid simulation
Authors: Xu Yanrui , Song Chongming , Wang Xiaokun , Ban Xiaojuan , Wang Jiamin , Zhang Yalan , Chang Jian 
Published: January 2023

AbstractFluid simulation is well‐known for being visually stunning while computationally expensive. Spatial adaptivity can effectively ease the computational cost by discretizing the simulation space with varying resolutions. Adaptive methods nowadays mainly focus on the mechanism of refining the fluid surfaces to obtain more vivid splashes and wave effects. But such techniques hinder further performance gain under the condition where most of the vast fluid surface is tranquil. Moreover, energetic flow beneath the surface cannot be adequately captured with the interior of the fluid still being simulated under coarse discretization. This article proposes a novel boundary‐distance based adaptive method for smoothed particle hydrodynamics fluid simulation. The signed‐distance field constructed with respect to the coupling boundary is introduced to determine particle resolution in different spatial positions. The resolution is maximal within a specific distance to the boundary and decreases smoothly as the distance increases until a threshold is reached. The sizes of the particles are then adjusted towards the resolution via splitting and merging. Additionally, a wake flow preservation mechanism is introduced to keep the particle resolution at a high level for a period of time after a particle flows through the boundary object to prevent the loss of flow details. Experiments show that our method can refine fluid–solid coupling details more efficiently and effectively capture dynamic effects beneath the surface.
Amine Functionalization Within Hierarchically‐Porous Zeotype Framework for Plasmonic Catalysis over PdAu Nanoparticles
Authors: Verma Priyanka , Mori Kohsuke , Kuwahara Yasutaka , Manzoli Maela , Morandi Sara , Fukuhara Choji , Raja Robert , Yamashita Hiromi 
Published: January 2023

AbstractPlasmonic catalysis has revealed improved product yield and selectivity in various chemical transformation reactions over the past decade. In this report, the effect of tertiary amine (‐NR3) functionalization on the surface of hierarchically‐porous zeotype (HP‐AlPO‐5) materials to enhance the plasmon‐mediated catalysis, utilizing a combination of the plasmonic antenna (Au) and catalytic reactor (Pd) nanoparticles (NPs) was investigated. The catalysts have been characterized using enhanced techniques such as HAADF‐STEM, FT‐EXAFS, and probe‐based FT‐IR to reveal the proximity and interaction between bimetallic NPs, and thermal stability of amines in the presence of Au or PdAu NPs. Interestingly, a four‐fold enhancement in the Suzuki‐Miyaura coupling reaction product yield was obtained over PdAu/HP‐AlPO‐5‐NR3 when compared with the analogous plasmonic catalyst with no amine functionalization under visible light irradiation. A range of amines were functionalized and their influence in the nucleation, uniform growth and stabilization of catalytic active site (Pd) and formation of electron‐rich species under visible light irradiation has also been investigated. The presence of tertiary amine in the nanostructured catalyst enhanced the turnover number (TON) significantly under light irradiation conditions in comparison to dark conditions. This study provides an enriched understanding of plasmon‐driven chemistry, where the maximized reaction rate enhancement requires the existence of active metal species and the formation of electron‐enriched species under light irradiation conditions.
NaWuReT and YounGeCatS Joint Summer School – Shaping a Green Future by Reaction Engineering and Catalysis
Authors: Naliwajko Pawel , Friedland Jens , Börnhorst Marion 
Published: January 2023

AbstractSustainability has become one of the greatest scientific challenges of our time. Redesigning the chemical value chain with sustainable reactions and non‐fossil feedstocks, closing cycles in energy storage and digitalization demand interdisciplinary scientific excellence. The summer school organized by the early career researchers groups of Germanys reaction engineering and catalysis community aimed to bring together young scientists from reaction engineering and catalysis with experts from industry and academia to work on sustainable chemistry, energy storage and digitalization. During three days of lectures, workshops and intensive group work, the hot topics of our time were discussed and seminal ideas to tackle current challenges were formed.
Clinicopathological practice in the differential diagnosis of mucoepidermoid carcinoma from neoplasms with mucinous component
Authors: Zhu Yuelu , Li Yan , Guo Lei , Li Wenbin , Mu Jiali , Zhang Haifeng , Li Xin , Ying Jianming , Lu Haizhen 
Published: January 2023

AbstractBackgroundThe differential diagnosis of mucoepidermoid carcinoma (MEC) from neoplasm undergoing mucinous features brings more pitfalls to pathologists. Combining specific MAML2 gene rearrangement and histological characteristics may be the solution.MethodsTwenty‐five tumors with mucinous components were selected for differential diagnosis of MEC. All the cases were detected for MAML2 gene rearrangement. The cases diagnosed as MEC were classified into four variants: classic, oncocytic, Warthin‐like, and nonclassified, and they were graded using the Brandwein system. The histological characteristics of non‐MECs were summarized for differential diagnosis. Univariate survival analysis was performed on MECs.ResultsThere were 16 MECs; 62.5% were MAML2 rearranged. For the low‐, intermediate‐, and high‐grade MECs, the rate of rearrangement was 83.3%, 100%, and 28.6%, respectively. Both the oncocytic and Warthin‐like MECs were MAML2 rearranged. For the classic and nonclassified MECs without MAML2 rearrangement, non‐keratinized squamoid cells and distinctive mucinous cells were essential diagnostic criteria. On survival analysis, all the disease progression occurred in high‐grade MECs (p = 0.038). Nine cases were diagnosed as non‐MECs: pleomorphic adenoma with mucinous metaplasia showed no ex‐capsular involvement; metaplastic Warthin tumor appeared with overt keratinization and residual oncocytic bilayered epithelium; mix squamous cell and glandular papilloma showed an endobronchial papillary growing pattern; adenosquamous carcinoma was accompanied by squamous carcinoma in situ of the overlying mucosa. All the non‐MECs were negative for MAML2 rearrangement.ConclusionThe application of combining MAML2 rearrangement and histological characteristics is helpful in the differential diagnosis between MEC and other tumors with mucinous components.
Plenates: Anion‐Dependent Self‐Assembly of the Pyrrole Cage Encapsulating Silver(I) Clusters
Authors: Sarwa Aleksandra , Białońska Agata , Garbicz Mateusz , Szyszko Bartosz 
Published: January 2023

AbstractThe self‐assembly of 2,5‐diformylpyrrole, tris(2‐aminoethyl)amine, and silver(I) yielded, depending on the size and basicity of the anion, new cascade complexes or plenates, that is, cryptates incorporating Agnn+clusters. The nature of the product was counterion‐dependent, and its formation was either driven by cascade anion binding or by argentophilic interactions stabilizing the cluster within the cavity. The reaction of plenates with tetrabutylammonium halides resulted in the protonation‐coupled replacement of the Ag33+with anion(s), yielding cascade cryptates.
On the Catalytic Performance of (ZrO)n (n=1–4) Clusters for CO Oxidation: A DFT Study
Authors: Ye Ya‐Ling , Pan Kai‐Yun , Wang Wen‐Lu , Ni Bi‐Lian , Sun Wei‐Ming 
Published: January 2023

AbstractThe unique characteristic of superatoms to show chemical properties like those of individual atoms opens a new avenue towards replacing noble metals as catalysts. Given the similar electronic structures of the ZrO superatom and the Pd atom, the CO oxidation mechanisms catalysed by (ZrO)n (n=1–4) clusters were investigated in detail to evaluate their catalytic performance. Our results reveal that a single ZrO superatom exhibits superior catalytic ability in CO oxidation than both larger (ZrO)n (n=2–4) clusters and a Pd atom, indicating the promising potential of ZrO as a “single‐superatom catalyst”. Moreover, the mechanism of CO oxidation catalysed by ZrO+/− suggests that depositing a ZrO superatom onto the electron‐rich substrates is a better choice for practical catalysis application. Accordingly, a graphene nanosheet (coronene) was chosen as a representative substrate for ZrO and Pd to assess their catalytic performances in CO oxidation. Acting as an “electron sponge”, this carbon substrate can both donate and accept charges in different reaction steps, enabling the supported ZrO to achieve enhanced catalytic performance in this process with a low energy barrier of 19.63 kcal/mol. This paper presents a new realization on the catalytic performance of Pd‐like superatom in CO oxidation, which could increase the interests in exploring noble metal‐like superatoms as efficient catalysts for various reactions.
Effect of Humidity on Crystal Growth of CuSCN for Perovskite Solar Cell Applications
Authors: Kogo Atsushi , Murakami Takurou N. 
Published: January 2023

AbstractCopper(I) thiocyanate (CuSCN) is one of the most robust hole‐transport materials for perovskite solar cells (PSCs). However, the power conversion efficiency of CuSCN‐based PSCs is low due to difficulty in crystallization of CuSCN. In this study, we focused on humidity conditions during the aging process of CuSCN‐based PSCs to improve their performance. PSCs aged in humid air, i. e., at a relative humidity of 70 %, exhibited better performance (efficiency; 10.6 %) than those aged in lower humidity (5.9 %) due to improved crystallinity of CuSCN layers. The results of the study provide insights into how to improve fabrication process of CuSCN‐based PSCs for higher stability and efficiency.
Relativistic Density Functional NMR Tensors Analyzed with Spin‐free Localized Molecular Orbitals
Authors: Fernández‐Alarcón Alberto , Autschbach Jochen 
Published: January 2023

AbstractThe front cover artwork is provided by Dr. Alberto Fernández‐Alarcón. The image symbolizes the interactions of a molecule, via its orbitals, with an electromagnetic field, to produce the spectroscopic signals observed in NMR. Read the full text of the Concept at 10.1002/cphc.202200667.
Rotation‐Inversion Isomerization of Tertiary Carbamates: Potential Energy Surface Analysis of Multi‐Paths Isomerization Using Boltzmann Statistics
Authors: Jameson Brian , Glaser Rainer 
Published: January 2023

AbstractThe front cover artwork is provided by Prof. Rainer Glaser's group at the Missouri University of Science and Technology. The image shows one of four potential energy surfaces generated from our rotation‐inversion study of tertiary carbamates and highlights two of the eight possible transition state pathways between two ensembles of E‐ and Z‐minima. In the context of synthetic studies of fluorinated carbamates R1O−CO−N(R2)CH2CF3, we unexpectedly observed two sets of 13C NMR quartets for the CF3 group and we needed to understand their origin. Read the full text of the Research Article at 10.1002/cphc.2022005442.
Reentrant 2D Nanostructured Liquid Crystals by Competition between Molecular Packing and Conformation: Potential Design for Multistep Switching of Ionic Conductivity
Authors: Hamaguchi Kazuma , Lu Huanjun , Okamura Shota , Kajiyama Satoshi , Uchida Junya , Sato Shunsuke , Watanabe Go , Ishii Yoshiki , Washizu Hitoshi , Ungar Goran , Kato Takashi 
Published: January 2023

AbstractReentrant phenomena in soft matter and biosystems have attracted considerable attention because their properties are closely related to high functionality. Here, we report a combined experimental and computational study on the self‐assembly and reentrant behavior of a single‐component thermotropic smectic liquid crystal toward the realization of dynamically functional materials. We have designed and synthesized a mesogenic molecule consisting of an alicyclic trans,trans‐bicyclohexyl mesogen and a polar cyclic carbonate group connected by a flexible tetra(oxyethylene) spacer. The molecule exhibits an unprecedented sequence of layered smectic phases, in the order: smectic A‐smectic B‐reentrant smectic A. Electron density profiles and large‐scale molecular dynamics simulations indicate that competition between the stacking of bicyclohexyl mesogens and the conformational flexibility of tetra(oxyethylene) chains induces this unusual reentrant behavior. Ion‐conductive reentrant liquid‐crystalline materials have been developed, which undergo the multistep conductivity changes in response to temperature. The reentrant liquid crystals have potential as new mesogenic materials exhibiting switching functions.
Investigation of SnS2‐rGO Sandwich Structures as Negative Electrode for Sodium‐Ion and Potassium‐Ion Batteries
Authors: Li Chengping , Pfeifer Kristina , Luo Xianlin , Melinte Georgian , Wang Jinsong , Zhang Zhengfu , Zhang Yingjie , Dong Peng , Sarapulova Angelina , Ehrenberg Helmut , Dsoke Sonia 
Published: January 2023

AbstractSodium‐ion and potassium‐ion batteries (NIBs and KIBs) are considered promising alternatives to replace lithium‐ion batteries (LIBs) in energy storage applications due to the natural abundance and low cost of Na and K. Nevertheless, a critical challenge is that the large size of Na+/K+ leads to a huge volume change of the hosting material during electrochemical cycling, resulting in rapid capacity decay. Among negative candidates for alkali‐metal‐ion batteries, SnS2 is attractive due to the competitively high specific capacity, low redox potential and high abundance. Porous few‐layer SnS2 nanosheets are in situ grown on reduced graphene oxide, forming a SnS2‐rGO sandwich structure via strong C−O−Sn bonds. This nano‐scaled sandwich structure not only shortens Na+/K+ and electron transport pathways but also accommodates volume expansion, thereby enabling high and stable electrochemical cycling performance of SnS2‐rGO. This work explores the influence of different conductive carbons (Super P and C65) on the SnS2‐rGO electrode. In addition, the effects of the electrolyte additive fluoroethylene carbonate (FEC) on the electrochemical performance in NIBs and KIBs is evaluated. This work provides guidelines for optimized electrode structure design, electrolyte additives and carbon additives for the realization of better NIBs and KIBs.
Digital cytology: Current status and future prospects
Authors: Saini Tarunpreet , Bansal Baneet , Dey Pranab 
Published: January 2023

AbstractAimsIn this paper, we reviewed the basic principle and the currentstatus of digital cytopathology.Materials and MethodsWe reviewed the published papers on digitalcytology and analysed its future prospects.ResultsVirtualcytology using digital platform is being increasingly used to render diagnosisrather than conventional glass slide microscopy. Whole slide imaging (WSI)offers the prospect of true virtual microscopy and in the near future, may evenreplace glass slides in routine practice. It may be pivotal in diagnosing andtraining pathology graduates faster and more accurately.ConclusionThe digital cytopathology is a promising field and may have great impact indiagnosis, research and teaching.
Construction of three‐dimensional crumpled Ni‐Co TMOs for electrochemical energy storage
Authors: Zheng Guoxu , Yu Xinbiao , Huang Xinzhe , Deng Yufeng , Yuan Zhuo , Song Mingxin 
Published: January 2023

AbstractDue to excellent electrochemical performances, mixed transition metal oxides (TMOs) as electrode materials have attracted scholarly attention. However, the issues of volume expansion, unstable structure, and low electrical conductivity have limited their development for lithium battery (LIB). Drawing on the strategy of MOFs derivation synthesis combined with low temperature hydrothermal method, this study successfully synthesized the three‐dimensional (3D) NiCo2O4@Fe2O3 with a flower‐like crossing channel and a surface crumpled structure. As anode for LIBs, NiCo2O4@Fe2O3 exhibits more reliable performance than Ni−Co oxides. Our experiments verified that the Ni−Co composite electrical conductivity and cycling stability were both improved by the Fe2O3 coating. Under the high current density of 1000 mA g−1, the capacity decay rate of NiCo2O4@Fe2O3 tends to be stable after 60 cycles, and the capacity remains at 945 mAh g−1 after 400 cycles. Besides, the specific crossing porous‐channel structure mode improved the composite's carrier transport efficiency, and coulombic efficiency reached 100 % after 400 cycles. Noteworthy is the fact that the crumpled surface structure formed by the 2D Ni−Co nanosheets promotes the construction of heterostructures, further enhances the interface capacitance effect, and strengthens the rating capacity.
Evolution of the theoretical description of the isoelectric focusing experiment: III. Carrier ampholyte behavior in transient, bidirectional isotachophoresis
Authors: Vigh Gyula , Gaš Bohuslav 
Published: January 2023

AbstractIn modern isoelectric focusing (IEF) systems, where (i) convective mixing is prevented by gels or small cross‐sectional area separation channels, (ii) current densities vary spatially due to the presence of electrode vessels with much larger cross‐sectional areas than those of the gels or separation channels, and (iii) electrophoretic and diffusive fluxes do not balance each other, stationary, steady‐state pH gradients cannot form (open‐system IEF). Open‐system IEF is currently described as a two‐stage process: A rapid IEF process forms the pH gradient from the carrier ampholytes (CAs) in the first stage, then isotachophoretic processes degrade the pH gradient in the second stage as the extreme pI CAs are moved into the electrode vessels where they become diluted. Based on the ratios of the local effective mobilities and the local conductivities (/ values) of the anolyte, catholyte, and the CAs, we pointed out in the preceding paper (Vigh G, Gas B, Electrophoresis 2023, 44, 675‐88) that in open‐system IEF, a single process, transient, bidirectional isotachophoresis (tbdITP) operates from the moment current is turned on. In this paper, we demonstrate some of the operational features of the tbdITP model using the new ITP/IEF version of Simul 6.
Intergenerational arsenic exposure on the mouse epigenome and metabolic physiology
Authors: Colwell Mathia L. , Flack Nicole , Rezabek Amanda , Faulk Christopher 
Published: January 2023

AbstractInorganic arsenic (iAs) is one of the largest toxic exposures to impact humanity worldwide. Exposure to iAs during pregnancy may disrupt the proper remodeling of the epigenome of F1 developing offspring and potentially their F2 grand‐offspring via disruption of fetal primordial germ cells (PGCs). There is a limited understanding between the correlation of disease phenotype and methylation profile within offspring of both generations and whether it persists to adulthood. Our study aims to understand the intergenerational effects of in utero iAs exposure on the epigenetic profile and onset of disease phenotypes within F1 and F2 adult offspring, despite the lifelong absence of direct arsenic exposure within these generations. We exposed F0 female mice (C57BL6/J) to the following doses of iAs in drinking water 2 weeks before pregnancy until the birth of the F1 offspring: 1, 10, 245, and 2300 ppb. We found sex‐ and dose‐specific changes in weight and body composition that persist from early time to adulthood within both generations. Fasting blood glucose challenge suggests iAs exposure causes dysregulation of glucose metabolism, revealing generational, exposure, and sex‐specific differences. Toward understanding the mechanism, genome‐wide DNA methylation data highlights exposure‐specific patterns in liver, finding dysregulation within genes associated with cancer, T2D, and obesity. We also identified regions containing persistently differentially methylated CpG sites between F1 and F2 generations. Our results indicate the F1 developing embryos and their PGCs, which will result in F2 progeny, retain epigenetic damage established during the prenatal period and are associated with adult metabolic dysfunction.
Nitrous oxide emissions from rice paddy: Impacts of rice straw and water management
Authors: Rassaei Farzad 
Published: January 2023

AbstractTypically, organic amendment additions like rice straw (RS) are used in agriculture to improve soil quality. The application of RS may influence the production of methane and nitrous oxide (N2O), which may increase the amount of accessible nutrients and organic matter (OM). When compared to farmers' practices of continuous flooding irrigation (CFI), water management (WM) techniques like alternative wetness and dryness irrigation (AWDI) in paddy rice cultivation boost water use efficiency and may result in lower greenhouse gas (GHGs) emissions. A randomized complete block design (RCBD) was employed to evaluate the impacts of WM (CFI and AWDI), RS (15.0 and 30.0 ton ha−1), and their interaction (RS*WM) on the N2O emission and rice yield in a rice paddy calcareous soil. In comparison to control, a single application of RS at 15.0 and 30.0 ton ha−1significantly reduced N2O emissions by 16.20% and 31.40% (p < 0.01). AWDI regime increased N2O emissions by 67.0% in comparison to the CFI regime (p < 0.01). According to two tailed Pearson correlation, the correlations between AWDI and N2O emissions in the days following rice planting were significantly positive at 0.01 levels. In AWDI regime, adding RS significantly reduced N2O emissions by 18.68% and 31.55% in 15.0 and 30.0 ton ha−1added RS, respectively, compared to solo WM treatments (p < 0.01). Both RS rates resulted in a considerable increase in biomass and rice grain while AWDI had no significant effect on them. Our study shows that AWDI saved 18.50% water in comparison with CFI regime.