bluuebunny/crossref_metadata_2025 huggingface dataset:
Two independent modes of kidney stone suppression achieved by AIM/CD5L and KIM-1
Authors: Matsuura Kyohei , Maehara Natsumi , Hirota Aika , Eguchi Ayaka , Yasuda Keisuke , Taniguchi Kaori , Nishijima Akemi , Matsuhashi Nobuyuki , Shiga Yoshiyuki , Ishii Rumi , Iguchi Yasuhiro , Tanabe Kazunari , Arai Satoko , Miyazaki Toru
Published: August 2022

The prevalence of kidney stones is increasing and its recurrence rate within the first 5 years is over 50%. No treatments that prevent the occurrence/recurrence of stones have reached the clinic. Here, we show that AIM (also called CD5L) suppresses stone development and improves stone-associated physical damages. The N-terminal domain of AIM associates with calcium oxalate crystals via charge-based interaction to impede the development of stones, whereas the 2nd and C-terminal domains capture the inflammatory DAMPs to promote their phagocytic removal. Accordingly, when stones were induced by glyoxylate in mice, recombinant AIM (rAIM) injection dramatically reduced stone development. Expression of injury molecules and inflammatory cytokines in the kidney and overall renal dysfunction were abrogated by rAIM. Among various negatively charged substances, rAIM was most effective in stone prevention due to its high binding affinity to crystals. Furthermore, only AIM was effective in improving the physical complaints including bodyweight-loss through its DAMPs removal effect. We also found that tubular KIM-1 may remove developed stones. Our results could be the basis for the development of a comprehensive therapy against kidney stone disease.
Putting precision and elegance in enzyme immobilisation with bio-orthogonal chemistry
Authors: Pei Xiaolin , Luo Zhiyuan , Qiao Li , Xiao Qinjie , Zhang Pengfei , Wang Anming , Sheldon Roger A.
Published: August 2022

This review focuses on recent advances in the use of elegant bio-orthogonal chemistry in conjunction with rec-DNA to affect highly precise, cost-effective immobilisation of enzymes directly from cell lysate.
Raman spectroscopy for the differentiation of Enterobacteriaceae: a comparison of two methods
Authors: Nakar Amir , Wagenhaus Annette , Rösch Petra , Popp Jürgen
Published: August 2022

A comprehensive dataset of bacteria of the family Enterobacteriaceae was collected and measured with Raman spectroscopy. Fiber-probe based Raman spectroscopy enabled classification with 100% accuracy and remained robust with a validation dataset.
Conformational transition in SPR experiments: impact of spacer length, immobilization mode and aptamer density on signal sign and amplitude
Authors: Pons Marina , Perenon Marine , Bonnet Hugues , Gillon Emilie , Vallée Celio , Coche-Guérente Liliane , Defrancq Eric , Spinelli Nicolas , Van der Heyden Angeline , Dejeu Jérôme
Published: August 2022

The spacer length and immobilization mode impact the Surface plasmon resonance (SPR) signal and affinity measured for small target/aptamer recognition. The signal could be positive, negative or null explained by refractive index increment deviation.
Triphenylamine indanedione as an AIE-based molecular sensor with one-step facile synthesis toward viscosity detection of liquids
Authors: Xu Lingfeng , Xiong Fangzhi , Kang Minqing , Huang Yanrong , Wu Kui
Published: August 2022

AIE-based triphenylamine indanedione molecular sensors were synthesized in a one-step facile manner and designed for viscosity detection in liquids.
Construction of a HPLC-SERS hyphenated system for continuous separation and detection based on paper substrates
Authors: Shen Kerui , Yuan Yaxian , Zhang Chenjie , Yao Jianlin
Published: August 2022

The HPLC-SERS hyphenated system exhibited the complementary capability of on-line separation and continuous structural identification. It was extended to the application in identifying the illegally added hypoglycemic drugs in the practical dietary supplements.
l-Proline-methyl ester derivative-modulated synthesis of gold nanoclusters with promoted peroxidase-mimic activity for monitoring of ofloxacin
Authors: Zhang Xinya , Qiao Juan , Liu Wei , Qi Li
Published: August 2022

Ligands greatly affect the catalytic-properties of AuNCs-nanozymes in TMB oxidation. Adding ofloxacin enhanced the POD-mimic-activity of POMe@AuNCs upon greater ROS yield. A protocol was proposed for monitoring serum ofloxacin.
Fluorescence detection of the human angiotensinogen protein by the G-quadruplex aptamer
Authors: Xi Hui , Jiang Hanlin , Juhas Mario , Zhang Yang
Published: August 2022

Schematic diagram of AGT detection by a G-quadruplex based fluorescent biosensor.
QSAR models reveal new EPAC-selective allosteric modulators
Authors: Mohamed Hebatallah , Shao Hongzhao , Akimoto Madoka , Darveau Patrick , MacKinnon Marc R. , Magolan Jakob , Melacini Giuseppe
Published: August 2022

QSAR models of EPAC-specific allosteric ligands predict the affinity of a promising analogue.
Cobalt-catalyzed C(sp2)–H bond imination of phenylalanine derivatives
Authors: Lukasevics Lukass , Cizikovs Aleksandrs , Grigorjeva Liene
Published: August 2022

Cobalt-catalyzed, picolinamide-directed C–H imination of phenylalanine derivatives is demonstrated. The obtained imine derivatives can be transformed to 1-aminoisoquinolines, providing an attractive alternative to existing methodologies.
Aqueous transfer of colloidal metal oxide nanocrystals via base-driven ligand exchange
Authors: Lakhanpal Vikram S. , Zydlewski Benjamin Z. , Gan Xing Yee , Celio Hugo , Jhong Huei-Ru “Molly” , Ofosu Charles K. , Milliron Delia J.
Published: August 2022

In our work we develop a base-driven ligand stripping method for metal oxide nanocrystals, replacing oleate ligands with hydroxyls to create an aqueous dispersion. We generalize this method across a range of material compositions, particle sizes, and particle shapes to get stable dispersions.
Strong electronic metal–support interaction between Pt and stainless mesh for enhancing the hydrogen evolution reaction
Authors: Li Jin , Luo Jie , Chen Haipeng , Qin Bin , Yuan Changzhou , Wu Naiteng , Liu Guilong , Liu Xianming
Published: August 2022

The strong electron interactions between Pt atoms and Fe atoms can maximize the activity and utilization efficiency of Pt catalysts.
Fluorine dopants in tungsten sulfide boost the efficiency of H2O2electro-synthesisviathe oxygen reduction reaction
Authors: Long Xue , Ling Ying , Chang Chaofeng , Luo Fang , Yang Zehui
Published: August 2022

In this work, we report fluorine-doped tungsten sulfide as an exceptional electrocatalyst for H2O2generation (95% at 0.6 Vvs.RHE).
Facile fabrication of ferroelectric poly(vinylidene fluoride) thin films with pure γ phase
Authors: Mi Ce , Dong Yufei , Wang Shaojuan , Li Huihui , Zhu Lei , Sun Xiaoli , Yan Shouke
Published: August 2022

An ultra-simple heating-cooling strategy for tuning polymorphic phases into 100% γ phase fabricates a PVDF film with excellent ferroelectric properties.
Micropatterning of electrochemiluminescent polymers based on multipolar Ru-complex two-photon initiators
Authors: Mhanna Rana , Durand Nicolas , Savel Paul , Akdas-Kiliç Huriye , Abdallah Stephania , Versace Davy-Louis , Soppera Olivier , Fillaut Jean-Luc , Sojic Neso , Malval Jean-Pierre
Published: August 2022

A highly two-photon active multipolar Ru-complex is used as a reactive photoinitiator for the direct integration and microstructuration of ECL-active materials on electroactive substrates.
Conformational preferences in a series of α-hydroxy ketone derivatives: interplay of conformational energies and lattice cohesive energies
Authors: Sandeep  , Sudheendranath Athul , Venugopalan Paloth , Kumar Anil , Thomas Sajesh P.
Published: August 2022

A detailed structural analysis of a series of α-hydroxy ketone derivatives in terms of lattice energies and conformational energies reveals the competing factors of inter- and intramolecular interactions that direct conformational preferences.
The effect of Sr substitution on the structural and physical properties of manganite perovskites Ca1−xSrxMnO3−δ (0 ≤ x ≤ 1)
Authors: Lamhani Mohammed , Chchiyai Zakaria , Elomrani Abdelali , Manoun Bouchaib , Hasnaoui Abdellatif
Published: August 2022

Calcium manganite (CaMnO3−δ) has been extensively utilized in many applications due to its unique physical and chemical properties.
A piezoelectric quantum spin Hall insulator VCClBr monolayer with a pure out-of-plane piezoelectric response
Authors: Guo San-Dong , Mu Wen-Qi , Guo Hao-Tian , Tao Yu-Ling , Liu Bang-Gui
Published: August 2022

The combination of piezoelectricity with a nontrivial topological insulating phase in two-dimensional (2D) systems, namely piezoelectric quantum spin Hall insulators (PQSHI), is intriguing for exploring novel topological states toward the development of high-speed and dissipationless electronic devices.
Perspective on interface engineering for capacitive energy storage polymer nanodielectrics
Authors: Xie Yunchuan , Fan Xing , Li Xinyi , Zhang Ying , Zhang Zhicheng , Huang Xingyi
Published: August 2022

Polymer nanodielectrics with high breakdown strength (Eb), high energy density (Ue) and low energy loss have great potential to be used as capacitive energy storage materials of high-voltage film capacitors in modern electrical and electronic equipment, such as smart grids, new energy vehicles and pulse powered weapons.
Benchmark ab initio potential energy surface mapping of the F + CH3NH2 reaction
Authors: Szűcs Tímea , Czakó Gábor
Published: August 2022

Ab initio computations reveal several stationary points and their relative energies at the relativistic full-configuration-interaction complete-basis-set limit along the abstraction and substitution pathways of the F + CH3NH2 reaction.
The mechanism for acetate formation in electrochemical CO(2)reduction on Cu: selectivity with potential, pH, and nanostructuring
Authors: Heenen Hendrik H. , Shin Haeun , Kastlunger Georg , Overa Sean , Gauthier Joseph A. , Jiao Feng , Chan Karen
Published: August 2022

The selectivity between high value C–C coupled (C2) products (ethylene and ethanol against acetate) in the electrochemical CO(2)reduction reaction on Cu catalysts is governed by potential, local pH, and roughness.
New insights into the safety assessment of quantum dots: potential release pathways, environmental transformations, and health risks
Authors: Liu Qing , Ding Xiaomeng , Pang Yanting , Cao Yuna , Lei Jialin , Wu Jiawei , Zhang Ting
Published: August 2022

Potential release pathways, environmental transformations and health risks of QDs.
Taming photocatalysis in flow: easy and speedy preparation of α-aminoamide derivatives
Authors: Rodríguez Ricardo I. , Sicignano Marina , García Montaña J. , Enríquez Rodrigo G. , Cabrera Silvia , Alemán José
Published: August 2022

The benefits of using photoflow technology for the synthesis of α-aminoamides with elevated complexity compared to classic batch technology are described. Higher yields, no purification steps, and the opportunity of easy scalability are featured.
Designing a novel heterostructure AgInS2@MIL-101(Cr) photocatalyst from PET plastic waste for tetracycline degradation
Authors: Pham Xuan N. , Vu Van-Tai , Nguyen Hong Van T. , Nguyen T.-Thanh-Bao , Doan Huan V.
Published: August 2022

A photocatalyst with novel heterostructure (between AgInS2 and MIL-101(Cr)) derived from plastic waste was successfully synthesised for improved tetracycline degradation.
Structure-controlled intramolecular charge transfer in asymmetric pyrene-based luminogens: synthesis, characterization and optical properties
Authors: Yu Ze-Dong , Cao Jing-Yi , Li Hua-Long , Yang Guang , Xue Zeng-Min , Jiang Lu , Yu Jia-Ying , Wang Chuan-Zeng , Liu Xiang-Yu , Redshaw Carl , Yamato Takehiko
Published: August 2022

Four asymmetric D–A type pyrene-based luminogens with tunable optical properties were synthesized, which provide an efficient strategy to achieve pyrene-based full-color photoelectric materials.
Cyclam-based iron(iii) and copper(ii) complexes: synthesis, characterization and application as antifungal agents
Authors: Almada Stephanie , Maia Luísa B. , Waerenborgh João C. , Vieira Bruno J. C. , Mira Nuno P. , R. Silva Elisabete , Cerqueira Fátima , Pinto Eugénia , Alves Luis G.
Published: August 2022

Cyclam-based complexes of formulae [{H2(4-CF3PhCH2)2Cyclam}FeCl2]Cl and [{H2(4-CF3PhCH2)2Cyclam}Cu](CH3COO)2·2H2O reveal antifungal activity against diverse unicellular and multicellular fungal species.
Bismuth- and gadolinium-codoped carbon quantum dots with red/green dual emission for fluorescence/CT/T1-MRI mode imaging
Authors: Meng Qin , Wang Yun , Li Chunxing , Hu Xiaoxi
Published: August 2022

The synthesized novel Bi,Gd-CQDs exhibit red and green fluorescence, enabling CT and MR imaging, and providing an approach for multifunctional biological imaging.
Cellulose nanofibrils–graphene hybrids: recent advances in fabrication, properties, and applications
Authors: Trache Djalal , Tarchoun Ahmed Fouzi , Abdelaziz Amir , Bessa Wissam , Hussin M. Hazwan , Brosse Nicolas , Thakur Vijay Kumar
Published: August 2022

The fabrication, properties and applications of hybrids based on cellulose nanofibrils and graphene-based materials, as an emergent class of nanomaterials, have been investigated.
Competition between reverse water gas shift reaction and methanol synthesis from CO2: influence of copper particle size
Authors: Barberis Laura , Hakimioun Amir H. , Plessow Philipp N. , Visser Nienke L. , Stewart Joseph A. , Vandegehuchte Bart D. , Studt Felix , de Jongh Petra E.
Published: August 2022

The hydrogenation of CO2 is a structure sensitive reaction over copper nanoparticles. The particle size effect has been related to the differences in reaction intermediate coverage for different Cu facets whose abundancy vary with the particle size.
Correction: Direct access to the optically active VAChT inhibitor vesamicol and its analogues via the asymmetric aminolysis of meso-epoxides with secondary aliphatic amines
Authors: Sharma Arun , Agarwal Jyoti , Peddinti Rama Krishna
Published: August 2022

Correction for ‘Direct access to the optically active VAChT inhibitor vesamicol and its analogues via the asymmetric aminolysis of meso-epoxides with secondary aliphatic amines’ by Arun Sharma et al., Org. Biomol. Chem., 2017, 15, 1913–1920, https://doi.org/10.1039/C6OB02479C.
A spider hanging inside a carbon cage: off-center shift and pyramidalization of Sc3N clusters inside C84and C86fullerene cages
Authors: Fu Ze , Guo Min , Yao Yang-Rong , Meng Qingyu , Yan Yingjing , Wang Qin , Shen Yi , Chen Ning
Published: August 2022

Structural analysis shows that, in Sc3N@Cs(51365)-C84and Sc3N@D3(19)-C86, the Sc3N clusters are shifted to one side of the cages and unexpectedly pyramidalized inside the large cages of C84and C86, which resembles a spider attached to a web.
Palladium-catalyzed cross-coupling of 2-iodobiphenyls with ortho-chloroacetophenones through dual C–H arylation for the construction of tribenzo[a,c,f]cyclooctanones
Authors: Zuo Xiang , Cheng Cang , Zhang Yanghui
Published: August 2022

A Pd-catalyzed cross-coupling reaction of 2-iodobiphenyls with ortho-chloroacetophenones has been developed through C–H activation. The reaction provides a straightforward method for the construction of tribenzo[a,c,f]cyclooctanones.
Stereoselective synthesis of trisubstituted epoxides via cobalt catalysis
Authors: Bao Honghao , Shi Yixiang , Zhang Junliang , Yang Junfeng , Wu Junliang
Published: August 2022

Catalytic epoxide synthesis by transition-metal catalysis offers an atom- and step-economical route from readily available aldehydes and diazocarbonyl compounds.
Various defects in graphene: a review
Authors: Bhatt Mahesh Datt , Kim Heeju , Kim Gunn
Published: August 2022

Intrinsic and extrinsic defects in graphene affect the performance of graphene in applications such as electronic devices, transparent electrodes, and spintronic devices.
Vanillin-crosslinked chitosan/ZnO nanocomposites as a drug delivery system for 5-fluorouracil: study on the release behaviorviamesoporous ZrO2–Co3O4nanoparticles modified sensor and antitumor activity
Authors: Salahuddin Nehal , Awad Salem , Elfiky Mona
Published: August 2022

Herein, a series of vanillin-crosslinked chitosan (Vn-CS) nanocomposites (NCs) containing various contents of ZnO nanoparticles (NPs) was prepared and characterizedviaFTIR spectroscopy, XRD, TGA, SEM and TEM.
Ascorbic acid-induced fiber-scrolling of titanium carbide Ti3C2Tx MXene
Authors: Cao Jinxin , Wang Yuru , Wei Bingqing , Ye Jiaxin , Zhang Qing
Published: August 2022

Ti3C2Tx can be scrolled up into fibers with ascorbic acid thanks to the accumulated crystalline deformation and diminished electrostatic repulsion.
A facile synthesis of CuSe nanosheets for high-performance sodium-ion hybrid capacitors
Authors: Chen Chen , Hu Qilin , Yang Fan , Xue Hongyu , Zhang Yuning , Yan Hailong , Lu Yang , Luo Yongsong
Published: August 2022

Due to the low price and abundant reserves of sodium resources, sodium-ion batteries have become the main candidate for the next generation of energy storage equipment, particularly for large-scale grid storage and low-speed electric vehicles.
Casiopeinas® third generation, with indomethacin: synthesis, characterization, DFT studies, antiproliferative activity, and nanoencapsulation
Authors: Godínez-Loyola Yokari , Gracia-Mora Jesús , Rojas-Montoya Iván D. , Hernández-Ayala Luis Felipe , Reina Miguel , Ortiz-Frade Luis Antonio , Rascón-Valenzuela Luisa Alondra , Robles-Zepeda Ramón Enrique , Gómez-Vidales Virginia , Bernad-Bernad María Josefa , Ruiz-Azuara Lena
Published: August 2022

Seven new 3rd generation Casiopeinas® are presented with the indomethacin ligand that improves their antiproliferative activity. A chitosan–polyacrylamide nanogel presents good encapsulation and release properties for the more efficient compound.
Effect of the array of amines on the transfection efficiency of cationic peptidomimetic lipid molecules into neural cells
Authors: Yu Xiang , Xiao Hai , Muqier Muqier , Han Shuqin , Baigude Huricha
Published: August 2022

The amino groups in the head group of a cationic lipid play a determinative role regarding the nucleic acid delivery efficiency of the LNP formulated from lipids.
Structure of benzene from mass-correlated rotational Raman spectroscopy
Authors: Heo In , Lee Jong Chan , Özer Begüm Rukiye , Schultz Thomas
Published: August 2022

We present high resolution rotational Raman spectra and derived geometry parameters for benzene isotopologues. Rotational Raman spectra with sub-5 MHz resolution were obtained via high-resolution mass-correlated rotational alignment spectroscopy.
Molecular docking and dynamics based approach for the identification of kinase inhibitors targeting PI3Kα against non-small cell lung cancer: a computational study
Authors: Halder Debojyoti , Das Subham , R. Aiswarya , R. S. Jeyaprakash
Published: August 2022

Non-small cell lung cancer (NSCLC) is an obscure disease whose incidence is increasing worldwide day by day, and PI3Kα is one of the major targets for cell proliferation due to the mutation.
A promising Ruddlesden–Popper oxide cathode for both proton-conducting and oxygen ionic-conducting solid oxide fuel cells
Authors: Peng Shujun , Lei Song , Wen Sisi , Liu Xingyao , Xue Jian
Published: August 2022

A novel Nd1.8La0.2Ni0.74Cu0.21Ga0.05O4+δ cathode is developed for a proton-conducting solid oxide fuel cell with a high peak power density of 1.264 W cm−2 at 800 °C.
Molecularly engineered AIEgens with enhanced quantum and singlet-oxygen yield for mitochondria-targeted imaging and photodynamic therapy
Authors: Xu Fang-Zhou , Zhu Ling , Han Hai-Hao , Zou Jian-Wei , Zang Yi , Li Jia , James Tony D. , He Xiao-Peng , Wang Cheng-Yun
Published: August 2022

Luminogens characteristic of aggregation-induced emission (AIEgens) have been engineered for the development of imaging-guided photodynamic therapeutic (PDT) agents.
Photocatalytic CO2reduction sensitized by a special-pair mimic porphyrin connected with a rhenium(i) tricarbonyl complex
Authors: Kuramochi Yusuke , Sato Ren , Sakuma Hiroki , Satake Akiharu
Published: August 2022

An artificial special pair was connected with a Re 2,2-bipyridine tricarbonyl complex. The special pair derivative acted as a good photosensitizer in photocatalytic CO2reduction, giving CO with high selectivity and durability.
Understanding SUMO-mediated adaptive responses in plants to improve crop productivity
Authors: Clark Lisa , Sue-Ob Kawinnat , Mukkawar Vaishnavi , Jones Andrew R. , Sadanandom Ari
Published: August 2022

The response to abiotic and biotic stresses in plants and crops is considered a multifaceted process. Due to their sessile nature, plants have evolved unique mechanisms to ensure that developmental plasticity remains during their life cycle. Among these mechanisms, post-translational modifications (PTMs) are crucial components of adaptive responses in plants and transduce environmental stimuli into cellular signalling through the modulation of proteins. SUMOylation is an emerging PTM that has received recent attention due to its dynamic role in protein modification and has quickly been considered a significant component of adaptive mechanisms in plants during stress with great potential for agricultural improvement programs. In the present review, we outline the concept that small ubiquitin-like modifier (SUMO)-mediated response in plants and crops to abiotic and biotic stresses is a multifaceted process with each component of the SUMO cycle facilitating tolerance to several different environmental stresses. We also highlight the clear increase in SUMO genes in crops when compared with Arabidopsis thaliana. The SUMO system is understudied in crops, given the importance of SUMO for stress responses, and for some SUMO genes, the apparent expansion provides new avenues to discover SUMO-conjugated targets that could regulate beneficial agronomical traits.
Opioidsubstitutionsbehandlung im Justizvollzug: Der Vergabeaufwand
von Buprenorphin-Depot im Vergleich zu anderen Substitutionsmedikamenten
– eine gesundheitsökonomische Modellrechnung
Authors: Stöver Heino , Keppler Karlheinz
Published: August 2022

Aus einer gesundheitsökonomischen Perspektive werden Überlegungen
zu adäquaten Formen der Organisation und Medikamentenwahl in der
Opioidsubstitutionsbehandlung opioidabhängiger Gefangenen –
v. a. im Hinblick auf Depot-Anwendungen bei der Behandlung –
angestellt.
Genetic Profile in Genes Associated with Sports Injuries in Elite
Endurance Athletes
Authors: Varillas-Delgado David , Gutierrez-Hellín Jorge , Maestro Antonio
Published: August 2022

Injuries are a complex trait that can stem from the interaction of several genes.
The aim of this research was to examine the relationship between muscle
performance-related genes and overuse injury risk in elite endurance athletes,
and to examine the feasibility of determining a total genotype score that
significantly correlates with injury. A cohort of 100 elite endurance athletes
(50 male and 50 female) was selected. AMPD1 (rs17602729), ACE
(rs4646994), ACTN3 (rs1815739), CKM (rs8111989) and MLCK
([rs2849757] and [rs2700352]) polymorphisms were genotyped by using real-time
polymerase chain reaction (real time-PCR). Injury characteristics during the
athletic season were classified following the Consensus Statement for injuries
evaluation. The mean total genotype score (TGS) in non-injured athletes
(68.263±13.197 arbitrary units [a.u.]) was different from that of
injured athletes (50.037±17.293 a.u., p<0.001). The distribution
of allelic frequencies in the AMPD1 polymorphism was also different
between non-injured and injured athletes (p<0.001). There was a TGS
cut-off point (59.085 a.u.) to discriminate non-injured from injured athletes
with an odds ratio of 7.400 (95% CI 2.548–21.495,
p<0.001). TGS analysis appears to correlate with elite endurance
athletes at higher risk for injury. Further study may help to develop this as
one potential tool to help predict injury risk in this population.
SQUID maps magnetic fields of superconducting qubit circuits
Authors: Patrick Chris
Published: August 2022

Scanning superconducting quantum interference device microscopy could help optimize qubit circuits for advanced quantum computing.
Generalized expression for the self-normalized signal in photothermal experiments for multilayered materials in the frequency domain
Authors: Balderas-López J. A.
Published: August 2022

The analytical solution for diffusion of heat for a four-layered material, in a surface absorption model, is used to describe a simple diagram-based construction methodology for obtaining the analytical solution for a general photothermal signal in the transmission and front photothermal configurations. The general expressions derived can be used for analysis during the application of self-normalized photothermal experimental techniques to thermal diffusivity measurements in the frequency domain. The thermally thick limit of these equations can be used to obtain an effective thermal diffusivity expression for multilayered systems that can be used to retrieve the thermal diffusivities of buried layers. If such a system consists of alternating layers of two different materials, as is the case for some heterostructures and superlattices, it is possible to obtain the thermal impedances at the interfaces of the consecutive layers. Although the resulting self-normalized expressions are complex, their thermally thick limit reduces them to linear equations for the photothermal phase and amplitude (amplitude in semi-log scale). This simplifies the analysis required to obtain quantitative results.
Maximizing synchronizability of networks with community structure based on node similarity
Authors: Luan Yangyang , Wu Xiaoqun , Liu Binghong
Published: August 2022

In reality, numerous networks have a community structure characterized by dense intra-community connections and sparse inter-community connections. In this article, strategies are proposed to enhance synchronizability of such networks by rewiring a certain number of inter-community links, where the research scope is complete synchronization on undirected and diffusively coupled dynamic networks. First, we explore the effect of adding links between unconnected nodes with different similarity levels on network synchronizability and find that preferentially adding links between nodes with lower similarity can improve network synchronizability more than that with higher similarity, where node similarity is measured by our improved Asymmetric Katz (AKatz) and Asymmetric Leicht–Holme–Newman (ALHNII) methods from the perspective of link prediction. Additional simulations demonstrate that the node similarity-based link-addition strategy is more effective in enhancing network synchronizability than the node centrality-based methods. Furthermore, we apply the node similarity-based link-addition or deletion strategy as the valid criteria to the rewiring process of inter-community links and then propose a Node Similarity-Based Rewiring Optimization (NSBRO) algorithm, where the optimization process is realized by a modified simulated annealing technique. Simulations show that our proposed method performs better in optimizing synchronization of such networks compared with other centrality-based heuristic methods. Finally, simulations on the Rössler system indicate that the network structure optimized by the NSBRO algorithm also leads to better synchronizability of coupled oscillators.
Experimental analysis of solar light pipes compared to direct and light-well daylight transmission methods for indoor spaces
Authors: Hashemzadeh Elham , Gholipour Gashniani Mostafa , Moosavi Seyed Mohsen
Published: August 2022

Effective use of natural daylight in indoor spaces contributes to reduced energy consumption in electrical systems as well as improved occupants' visual comfort. Present experiments conduct image recording of three-floor level laboratory building models designed for solar daylight transmission through four different methods (simple window, light-well, and solar light pipes using two different flooring materials) under two incident light angles. The image-based analysis of the probability density functions associated with indoor illumination quantifies the qualitative visualizations of different daylight transmission techniques. It is found that using proper diffuser material for simple windows (direct method) may sacrifice nearly 2% of the light intensity, while significantly enhancing the distribution. In addition, the use of light pipes has provided the best distribution in the environment, which, in some cases, has improved the uniformity of light up to 15.7% compared to other methods. It is shown that the visual discomfort in direct and light-well methods due to the glare formation and indoor lighting non-uniformity under inclined incident light angles can be prevented by using light transmission tubes. At the same time, the use of light tubes at vertical angles improves intensity by up to 17.5% in addition to enhanced light distribution. Present findings based on statistical analysis clearly highlight the significance of quantifying the indoor ambient light distribution in addition to the overall intensity of light. From a practical point of view, the present study suggests that the proper implementation of light transmission tubes results in enhanced uniformity and visual comfort of indoor lighting due to glare reduction while providing sufficient light intensities comparable to other daylight transmission methods. For improved solar light pipe designs, it is also suggested to consider their efficiency dependence on the tube length as well as flooring materials.
Controlling polarization of spintronic THz emitter by remanent magnetization texture
Authors: Wu Weipeng , Lendinez Sergi , Kaffash Mojtaba Taghipour , Schaller Richard D. , Wen Haidan , Jungfleisch M. Benjamin
Published: August 2022

Terahertz (THz) sciences and technologies have contributed to a rapid development of a wide range of applications and expanded the frontiers in fundamental science. Spintronic terahertz emitters offer conceptual advantages since the spin orientation in the magnetic layer can be easily controlled either by the externally applied magnetic field or by the internal magnetic field distribution determined by the specific shape of the magnetic elements. Here, we report a switchable terahertz source based on micropatterned magnetic heterostructures driven by femtosecond laser pulses. We show that the precise tunability of the polarization state is facilitated by the underlying magnetization texture of the magnetic layer that is dictated by the shape of the microstructure. These results also reveal the underlying physical mechanisms of a nonuniform magnetization state on the generation of ultrafast spin currents in the magnetic heterostructures. Our findings indicate that the emission of the linearly polarized THz waves can be switched on and off by saturating the sample using a biasing magnetic field, opening fascinating perspectives for integrated on-chip THz devices with wide-ranging potential applications.
Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study
Authors: Giarrusso Sara , Pribram-Jones Aurora
Published: August 2022

The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree–Fock (HF) and Kohn–Sham (KS) states as analytical functions of the external potential, Δv, and of the interaction strength, U. We use this unique circumstance to establish a rigorous comparison between the individual contributions to the correlation energies stemming from the two theories in the {U, Δv} parameter space. Within this analysis of the Hubbard dimer, we observe a change in the sign of the HF kinetic correlation energy, compare the indirect repulsion energies, and derive an expression for the “traditional” correlation energy, i.e., the one that corrects the HF estimate, in a pure site-occupation function theory spirit [Eq. (45)]. Next, we test the performances of the Liu–Burke and the Seidl–Perdew–Levy functionals, which model the correlation energy based on its weak- and strong-interaction limit expansions and can be used for both the traditional and the KS correlation energies. Our results show that, in the Hubbard dimer setting, they typically work better for the HF reference, despite having been originally devised for KS. These conclusions are somewhat in line with prior assessments of these functionals on various chemical datasets. However, the Hubbard dimer model allows us to show the extent of the error that may occur in using the strong-interaction ingredient for the KS reference in place of the one for the HF reference, as has been carried out in most of the prior assessments.
Highly efficient water splitting in step-scheme PtS2/GaSe van der Waals heterojunction
Authors: Zhu Zhiheng , Zhang Chunxiao , Zhou Mengshi , He Chaoyu , Li Jin , Ouyang Tao , Tang Chao , Zhong Jianxin
Published: August 2022

Constructing junction architectures is one of the most promising strategies to improve the photocatalytic activity of two-dimensional semiconductors for the splitting of water. Using first-principles calculations, we demonstrate that the van der Waals heterojunction consisting of PtS2 and GaSe monolayers is a potential step-scheme photocatalyst with high solar-to-hydrogen (STH) efficiency. The stability of the heterojunction is confirmed by phonon dispersion spectrum calculation and ab initio molecular-dynamics simulation. In such a step-scheme heterojunction, GaSe serves as a reduction photocatalyst and PtS2 acts as an oxidation photocatalyst. The built-in electric field and band bending are formed since the work function difference and electrostatic potential difference promote the photo-generated electron (hole) to the conductance band minimum (valence band maximum) of GaSe (PtS2), inducing a step-scheme migrating route and guaranteeing strong redox ability of photo-generated carriers. The hydrogen evolution reduction can proceed driven solely by the photogenerated electrons, while the barrier of the oxygen evolution reaction is only 0.89 eV. More intriguingly, the STH efficiency is predicted up to 36.9% along with the improvement of visible light absorption. The STH efficiency can be enhanced effectively by both in-plane strain and compressive vertical strain. Our findings provide valuable guidance for the potential applications of PtS2/GaSe heterojunction as a photocatalyst for the photocatalytic splitting of water.
Scale effect during the dynamic stall of dynamic airfoil
Authors: Wei Binbin , Gao Yongwei , Hu Shuling
Published: August 2022

Studying the scale effect of dynamic airfoil is helpful for understanding the dynamic stall phenomenon and unsteady wall interference. In this paper, the scale effect of the dynamic stall characteristics of the dynamic National Advisory Committee for Aeronautics 0012 airfoil was studied using time-resolved pressure measurements for the first time, which is different from the Reynolds number effect as the experimental Reynolds number was not varied. The evolution of the pressure field and vortex development characteristics on different scaled models was investigated. Significant scale effects were observed on the dynamic airfoil during its dynamic stall. With the model scale increases from c = 500 to 900 mm, the shear layer vortex and the secondary separation were observed, indicating that vortices on the suction surface were enriched. Furthermore, the vortex-induced suction and its occurrence time were significantly affected. The vortex-induced suction varied from Cp ≈ −4.25 to −1.5. With the model scale increases from c = 500 to 900 mm, the vortex structure occurrence angle of attack was delayed by Δα ≈ 0.5°. Further analyses showed that the scale effects of the dynamic airfoil are attributed to the flow transition and unsteady wall interference interactions. Thus, two physical quantities, Sm and Sw, were innovatively defined to associate the vortex complexity, model scale, and wind tunnel wall pressure. This study helps deepen the understanding of the dynamic stall phenomenon and provides guidance for the unsteady wall interference correction.
Instability of a salt jet emitted from a point source in an external electric field
Authors: Amiroudine S. , Demekhin E. A. , Ganchenko G. S. , Shelistov V. S. , Frants E. A.
Published: August 2022

The objective in the present work is to consider a simple example of instability of a conducting self-similar micro jet in the external electric field, which represents a prototype of some microfluidic instabilities. Salt from a point source is emitted into its own aquatic solution, which is subject to an external uniform velocity field together with an electrostatic field, and is convected downstream and diffused. The flow is considered in microscales so that, in contrast to the classical jets, the Reynolds numbers are practically zero, but the Péclet numbers are large. The parameters are found at which such a microjet is unstable. Along with the linear stability analysis, we have fulfilled the numerical simulations of the full nonlinear system of equations. The numerical simulation qualitatively confirmed the results of the linear stability and showed that this instability visually reminds classical instabilities of free jets and wakes.
Influence of acid and alkali reaction system on the morphology and thermal properties of paraffin@SiO2 phase change microcapsules for heat storage
Authors: Luan Jingde , Liu Yue , Tao Jialu , Qu Daoyu , Yan Zheng , Ke Xin , Zhang Yu
Published: August 2022

Phase change materials are preferred in the field of thermal energy storage in low-medium temperature. Paraffin@SiO2 microcapsules were prepared by a sol–gel method at an acid and alkali reaction system. The field emission scanning electron microscope, Fourier transform infrared spectroscope, differential scanning calorimetry, and thermogravimetric analyzer were adopted to investigate the effect of the acid and alkali reaction system on the morphology, latent heat, and thermal stability of PA@SiO2 microcapsules. In the acid reaction system, the particle size and latent heat of PA@SiO2 microcapsules are in the range from 15 to 30 μm and from 132 to 174 J/g, respectively. However, comparing with the acid reaction system, there was a remarkable reduction in the particle size and latent heat of microcapsules prepared in the alkali reaction system. The initial weightlessness temperatures of PA@SiO2 microcapsules were 40 °C higher than that of paraffin, indicating that the SiO2 shell was beneficial to the microcapsule structure.
Influence of thin-film processing on the performance of organic field-effect transistors
Authors: Panchal Ashutosh , Behera Sushant Kumar , Nath Bidisha , Ramamurthy Praveen C.
Published: August 2022

Due to their functional and processing versatility, organic semiconductors have gained much interest in recent years. Tailoring the charge transport in a polymeric semiconductor system is imperative for developing optimized devices. Factors such as selection of solvent species and annealing temperature play a significant role in deciding the morphology of the polymer semiconductor and hence the device performance. Bottom-gate bottom-contact organic field-effect transistors were fabricated with regioregular poly(3-hexylthiophene) (P3HT) as the active material. The effects of using chlorobenzene and o-dichlorobenzene as the solvents for P3HT and annealing temperatures on the device performance were evaluated. The devices made using chlorobenzene showed greater field-effect mobility compared to those fabricated with o-dichlorobenzene. This behavior can be attributed to the disentanglement of polymer chains in a solvent with better matching solubility parameters and subsequent ease of arranging in ordered structures during processing. Furthermore, annealing the o-dichlorobenzene devices at temperatures closer to the crystallization temperature of P3HT showed an increase in field-effect mobility. At temperatures closer to the crystallization temperature, a polymer film in a semidry state can allow increased ordering of the chains leading to enhanced charge transportation.
Efficient and stable activation by microwave annealing of nanosheet silicon doped with phosphorus above its solubility limit
Authors: Tsai Chun-Hsiung , Savant Chandrashekhar P. , Asadi Mohammad Javad , Lin Yu-Ming , Santos Ivan , Hsu Yu-Hsiang , Kowalski Jeffrey , Pelaz Lourdes , Woon Wei-Yen , Lee Chih-Kung , Hwang James C. M.
Published: August 2022

The relentless scaling of semiconductor devices pushes the doping level far above the equilibrium solubility, yet the doped material must be sufficiently stable for subsequent device fabrication and operation. For example, in epitaxial silicon doped above the solubility of phosphorus, most phosphorus dopants are compensated by vacancies, and some of the phosphorus-vacancy clusters can become mobile around 700 °C to further cluster with isolated phosphorus ions. For efficient and stable doping, we use microwave annealing to selectively activate metastable phosphorus-vacancy clusters by interacting with their dipole moments, while keeping lattice heating below 700 °C. In a 30-nm-thick Si nanosheet doped with 3 × 1021 cm−3 phosphorus, a microwave power of 12 kW at 2.45 GHz for 6 min resulted in a free-electron concentration of 4 × 1020 cm−3 and a junction more abrupt than 4 decades/nm. The doping profile is stable with less than 4% variation upon thermal annealing around 700 °C for 5 min. Thus, microwave annealing can result in not only efficient activation and abrupt profile in epitaxial silicon but also thermal stability. In comparison, conventional rapid thermal annealing can generate a junction as abrupt as microwave annealing but 25% higher sheet resistance and six times higher instability at 700 °C.
Accurate non-adiabatic couplings from optimally tuned range-separated hybrid functionals
Authors: Kretz Bernhard , Egger David A.
Published: August 2022

Precise theoretical calculations of non-adiabatic couplings, which describe the interaction between two Born–Oppenheimer surfaces, are important for the modeling of radiationless decay mechanisms in photochemical processes. Here, we demonstrate that accurate non-adiabatic couplings can be calculated in the framework of linear-response time-dependent density functional theory by using non-empirical, optimally tuned range-separated hybrid (OT-RSH) functionals. We focus on molecular radicals, in which ultrafast non-radiative decay plays a crucial role, to find that the OT-RSH functional compares well to wave-function-based reference data and competes with the accuracy of semi-empirical CAM-B3LYP calculations. Our findings show that the OT-RSH approach yields very accurate non-adiabatic couplings and, therefore, provides a computationally efficient alternative to wave-function-based techniques.
Orbital-free methods for plasmonics: Linear response
Authors: Della Sala Fabio
Published: August 2022

Plasmonic systems, such as metal nanoparticles, are widely used in different areas of application, going from biology to photovoltaics. The modeling of the optical response of such systems is of fundamental importance to analyze their behavior and to design new systems with required properties. When the characteristic sizes/distances reach a few nanometers, nonlocal and spill-out effects become relevant and conventional classical electrodynamics models are no more appropriate. Methods based on the Time-Dependent Density Functional Theory (TD-DFT) represent the current reference for the description of quantum effects. However, TD-DFT is based on knowledge of all occupied orbitals, whose calculation is computationally prohibitive to model large plasmonic systems of interest for applications. On the other hand, methods based on the orbital-free (OF) formulation of TD-DFT can scale linearly with the system size. In this Review, OF methods ranging from semiclassical models to the Quantum Hydrodynamic Theory will be derived from the linear response TD-DFT, so that the key approximations and properties of each method can be clearly highlighted. The accuracy of the various approximations will then be validated for the linear optical properties of jellium nanoparticles, the most relevant model system in plasmonics. OF methods can describe the collective excitations in plasmonic systems with great accuracy and without system-tuned parameters. The accuracy of these methods depends only on the accuracy of the (universal) kinetic energy functional of the ground-state electronic density. Current approximations and future development directions will also be indicated.
Dissociative electron attachment to p-fluoranil and p-chloranil
Authors: Asfandiarov N. L. , Galeev R. V. , Pshenichnyuk S. A.
Published: August 2022

The processes of formation and decay of negative molecular ions (NMI) of p-fluoranil [2,3,5,6-tetrafluoro-1,4-benzoquinone (FA)] and p-chloranil [2,3,5,6-tetrachloro-1,4-benzoquinone (CA)] in the gas phase were investigated. In both cases, long-lived NMIs were found in two resonances, at thermal electron energies and in the region of 0.8–0.9 eV, with lifetimes relative to electron ejection of τa ∼ 600 µs. The dissociation of molecular NIs with the formation of fragment ions [M-COF2]−, [M-CO]−, and Cl− proceeds at microsecond times, which is confirmed by the registration of the corresponding metastable ions. It is shown that the dependence of the lifetime of MNIs on the electron energy can be explained by the presence of a transition state at an energy of ∼0.5 eV.
Probing the manipulation of antiferromagnetic order in CuMnAs films using neutron diffraction
Authors: Poole S. F. , Barton L. X. , Wang M. , Manuel P. , Khalyavin D. , Langridge S. , Edmonds K. W. , Campion R. P. , Novák V. , Wadley P.
Published: August 2022

We describe measurements of the uniaxial magnetic anisotropy and spin-flop rotation of the Néel vector in antiferromagnetic CuMnAs thin films using neutron diffraction. The suppression of the magnetic (100) peak under magnetic fields is observed for films as thin as 20 nm, indicating that they undergo a spin-flop transition. Good agreement is found between neutron diffraction and electrical transport measurements of the spin-flop rotation in the same layer with similar shape and hysteresis of the obtained curves, while the neutron measurements provide a quantitative determination of the spin flop extending throughout the antiferromagnet layer.
Off-critical wetting layer divergence at the liquid/vapor interface of binary liquid mixtures
Authors: Williamson J. Charles , Weatherford Emily E. , DenBeste Makayla M. , Riley K. Caroline , Yee Estella F. , Rogers Sawyer T. , Tibbetts Clara A.
Published: August 2022

Surface wetting phenomena impact chemistry, physics, biology, and engineering. The wetting behaviors of partially miscible binary liquid systems are especially complex. Here, we report evidence of universal behavior in the divergence of wetting layer growth at liquid–vapor interfaces of the cyclohexane + aniline, hexane + o-toluidine, and methanol + carbon disulfide systems. Layer growth on the micron scale was followed using visible light scattering from stirred samples. The layer thicknesses were found to diverge with decreasing temperature when coexistence was approached from the one-phase region, but only for solutions richer in the higher density/higher surface tension component. The onset of divergence was <1 K above the bulk coexistence temperature; nearer the critical composition, the onset temperature was the critical temperature itself. All three systems showed identical divergent wetting properties after variable normalization. In contrast, no divergent wetting layer formation was seen in the benzene + 1,2-propanediol or water + phenol systems. The mathematical sign of the Hamaker constant correlates with the contrasting behaviors. Collectively, these results have implications for theoretical descriptions of adsorption layer growth and crossover behavior, for measurements of complete wetting temperatures, and for practical applications.