bluuebunny/crossref_metadata_2025_split huggingface dataset:
Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn)
Authors: Kloß Marvin , Beerbaum Michael , Baier Dominik , Weinberger Christian , Zysk Frederik , Elgabarty Hossam , Kühne Thomas D. , Tiemann Michael 
Published: September 2024

AbstractCPO‐27 is a metal‐organic framework (MOF) with coordinatively unsaturated metal centers (open metal sites). It is therefore an ideal host material for small guest molecules, including water. This opens up numerous possible applications, such as proton conduction, humidity sensing, water harvesting, or adsorption‐driven heat pumps. For all of these applications, profound knowledge of the adsorption and desorption of water in the micropores is mandatory. The hydration and water structure in CPO‐27‐M (M = Zn or Cu) is investigated using water vapor sorption, Fourier transform infrared (FTIR) spectroscopy, density functional theory (DFT) calculations, and molecular dynamics simulation. In the pores of CPO‐27‐Zn, water binds as a ligand to the Zn center. Additional water molecules are stepwise incorporated at defined positions, forming a network of H‐bonds with the framework and with each other. In CPO‐27‐Cu, hydration proceeds by an entirely different mechanism. Here, water does not coordinate to the metal center, but only forms H‐bonds with the framework; pore filling occurs mostly in a single step, with the open metal site remaining unoccupied. Water in the pores forms clusters with extensive intra‐cluster H‐bonding.
Hydrogen Bonding Interaction Enabled Ru(III)‐Catalyzed Synthesis of (Multi)‐Substituted Pyridines
Authors: Chakraborty Santana , Sikari Rina , Chakraborty Subhajit , Sharma Manisha , Brandão Paula , Paul Nanda D. 
Published: September 2024

AbstractHerein, we report a cost‐effective synthesis of various multi‐substituted pyridine derivatives, especially 2‐aryl pyridines, using secondary alcohols and 1,3‐diol as the primary feedstock with ammonium acetate serving as nitrogen donor, catalyzed by a new well‐defined singlet mono‐radical Ru(III)‐catalyst featuring a cyclopentadienyl group, one PPh3, and a redox‐active scaffold −N1‐(2‐aminophenyl)benzene‐1,2‐diamine having a pendant ‐NH2 arm. The ‐NH2 arm of the catalyst facilitates the generation of the critical reactive intermediates by enhancing the electrophilicity of the carbonyl carbon center of the diols or diketones by forming hydrogen bonds, making it more catalytically effective over the similar other Ru‐catalysts having no pendant ‐NH2 arm. The Ru‐catalyst also functionalizes 2‐aryl pyridine moieties with different coupling partners, such as aryl iodides, terminal alkynes, and styrene derivatives at the o‐position of the phenyl ring.
Ni Surface & Polyacryloyl Hydrazide Mediated Growth of Co3O4@NiCu Alloy Nanocuboids for Effective Methanol Oxidation and Oxygen Evolution Reactions
Authors: Semwal Santosh , Samal Aiswarya , Nayak Saroj Kumar , Urkude Rajashri R. , Sinha Akhoury Sudhir Kumar , Ojha Umaprasana 
Published: September 2024

AbstractStrategies to control the size, shape, and lattice arrangement, introduce doping agents, and induce heterostructuring in electrocatalysts are strongly desirable to tailor their activities. Herewith, a one‐pot strategy utilizing polyacryloyl hydrazide (PAHz) as the composition directing agent and metallic Ni surface as the shape directing agent is employed to grow Co3O4 doped NiCu alloy nanocuboids on Ni foam (NF) under hydrothermal conditions for electrocatalytic H2 production. The resulting bi‐functional electrodes are suitable for methanol oxidation reaction (MOR) coupled green H2 production with effective energy efficiency. The low overall potential (MOR+HER) of 1.78 V to realize the current density (j) value of 100 mA cm−2 and extended durability (100 h@10 mA cm−2) along with the selective conversion of methanol to formate support the viability of the NF‐PAHz‐Co3O4@NiCu for the said operation. The electrode also displays efficacy toward oxygen evolution reaction (OER) activity and jOER value of 100 mA cm−2 is realized at a potential value of 1.65 VRHE with adequate durability. Overall, the synthetic strategy is general, scalable and may be extended to grow other metal oxide doped alloy nanostructures in the future.
Molecular Basis of VCPIP1 and P97/VCP Interaction Reveals Its Functions in Post‐Mitotic Golgi Reassembly
Authors: Liao Tianzhui , Li Ruotong , Lu Ping , Liu Yusong , Yang Rong , Guo Hao , Wu Zhuoxi , Wang Ruiwen , Yuan Ling , Hu Zhengmao , Gao Haishan , Li Faxiang 
Published: September 2024

AbstractThe VCPIP1‐P97/VCP (Valosin‐Containing Protein) complex is required for post‐mitotic Golgi cisternae reassembly and maintenance in interphase. However, the organization and mechanism of this complex in regulating Golgi membrane fusion is still elusive. Here, the cryo‐electron microscopy (cryo‐EM) structures of the human VCPIP1‐P97/VCP complex are presented. These studies reveal that three independent VCPIP1 molecules sit over the C‐terminal substrate exit tunnel formed by P97/VCP homo‐hexamer, resulting in an unusual C3 to C6 symmetric barrel architecture. The UFD1 (unknown function domain 1) from VCPIP1, but not the N‐terminal OTU domain and the C‐terminal UBL domain, docks to the two adjacent D2 domains of P97/VCP, allosterically causing the cofactors binding domain‐NTDs (N‐terminal domains) of P97/VCP in a “UP” and D1 domain in an ATPase competent conformation. Conversely, VCPIP1 bound P97/VCP hexamer favors the binding of P47, and thus the intact SNARE complex, promoting Golgi membrane fusion. These studies not only reveal the unexpected organization of humanVCPIP1‐P97/VCP complex, but also provide new insights into the mechanism of VCPIP1‐P97/VCP mediated Golgi apparatus reassembly, which is a fundamental cellular event for protein and lipid processing.
Complete Mapping of Thermodynamic Stability of Ternary Oxide SrTiO3 (001) Surface at Finite Temperatures
Authors: Rahman Md Mokhlesur , Oh Sehoon , Adhikari Puspa Raj , Lee Jaichan 
Published: September 2024

AbstractThe oxide surface structure plays a vital role in controlling and utilizing the emergent phenomena occurring at the interface of nanoarchitecture. A complete understanding of ternary oxide surfaces remains challenging due to complex surface reconstructions in various chemical and physical environments. Here a thermodynamic framework is developed to treat the stability of ternary oxide surfaces with finite temperature and chemical environments. Strontium titanate, as a representative ternary oxide, is used to establish the complete energy landscape of SrTiO3 (001) surface. The complete mapping yields a comprehensive understanding of various stable SrTiO3 surfaces with finite temperature and chemical potential or vapor pressure of the constituents, i.e., Sr (or Ti) metal and oxygen. This treatment also reveals a stable surface unknown yet with SrTi2O3 stoichiometry, which unveils the missing link between numerous previous experimental observations and the current understanding of SrTiO3 surface. Interestingly, the new surface shows an anisotropic surface‐localized metallic state originating from the characteristic surface structure. The findings would provide a viable way to understand ternary oxide surfaces and further utilize SrTiO3 surfaces for oxide nanoarchitectures.
Coupling Between Electrons and Charge Density Wave Fluctuation and its Possible Role in Superconductivity
Authors: Lee Yeonghoon , Sur Yeahan , Kim Sunghun , Cha Jaehun , Hyun Jounghoon , Lim Chan‐young , Hashimoto Makoto , Lu Donghui , Kim Younsik , Huh Soonsang , Kim Changyoung , Ideta Shinichiro , Tanaka Kiyohisa , Kim Kee Hoon , Kim Yeongkwan 
Published: September 2024

AbstractIn most charge density wave (CDW) systems of different material classes, ranging from traditional correlated systems in low‐dimension to recent topological systems with Kagome lattice, superconductivity emerges when the system is driven toward the quantum critical point (QCP) of CDW via external parameters of doping and pressure. Despite this rather universal trend, the essential hinge between CDW and superconductivity has not been established yet. Here, the evidence of coupling between electron and CDW fluctuation is reported, based on a temperature‐ and intercalation‐dependent kink in the angle‐resolved photoemission spectra of 2H‐PdxTaSe2. Kinks are observed only when the system is in the CDW phase, regardless of whether a long‐ or short‐range order is established. Notably, the coupling strength is enhanced upon long‐range CDW suppression, albeit the coupling energy scale is reduced. Interestingly, the estimation of the superconducting critical temperature by incorporating the observed coupling characteristics into McMillan's equation yields results closely resembling the known values of the superconducting dome. The results thus highlight a compelling possibility that this new coupling mediates Cooper pairs, which provides new insights into the competing relationship not only for CDW but also for other competing orders.
Physics‐Informed Inverse Design of Programmable Metasurfaces
Authors: Xu Yucheng , Yang Jia‐Qi , Fan Kebin , Wang Sheng , Wu Jingbo , Zhang Caihong , Zhan De‐Chuan , Padilla Willie J. , Jin Biaobing , Chen Jian , Wu Peiheng 
Published: September 2024

AbstractEmerging reconfigurable metasurfaces offer various possibilities for programmatically manipulating electromagnetic waves across spatial, spectral, and temporal domains, showcasing great potential for enhancing terahertz applications. However, they are hindered by limited tunability, particularly evident in relatively small phase tuning over 270°, due to the design constraints with time‐intensive forward design methodologies. Here, a multi‐bit programmable metasurface is demonstrated capable of terahertz beam steering facilitated by a developed physics‐informed inverse design (PIID) approach. Through integrating a modified coupled mode theory (MCMT) into residual neural networks, the PIID algorithm not only significantly increases the design accuracy compared to conventional neural networks but also elucidates the intricate physical relations between the geometry and the modes. Without decreasing the reflection intensity, the method achieves the enhanced phase tuning as large as 300°. Additionally, the inverse‐designed programmable beam steering metasurface is experimentally validated, which is adaptable across 1‐bit, 2‐bit, and tri‐state coding schemes, yielding a deflection angle up to 68° and broadened steering coverage. The demonstration provides a promising pathway for rapidly exploring advanced metasurface devices, with potentially great impact on communication and imaging technologies.
Two novel compound heterozygous HOXB1 variants in congenital facial palsy: A case report and a brief review of the literature
Authors: Brugnoli Chiara , Rizzi Susanna , Cesaroni Carlo Alberto , Spagnoli Carlotta , Pregnolato Giovanna , Caraffi Stefano Giuseppe , Napoli Manuela , Pascarella Rosario , Zuntini Roberta , Peluso Francesca , Garavelli Livia , Chiarotto Eleonora , Leon Alberta , Frattini Daniele , Fusco Carlo 
Published: September 2024

AbstractHereditary congenital facial palsy (HCFP) is a medical condition caused by dysfunction of the seventh cranial nerve. HCFP is characterized by feeding difficulties and dysmorphic features in the orofacial region. In some cases hearing loss, strabismus, limb malformations, and musculoskeletal defects may be associated. There are three types of HCFP: HCFP3 (OMIM 614744) results from autosomal recessive pathogenic variants in the HOXB1 gene, while HCFP1 and 2 (OMIM 601471, 604185) are autosomal dominant, genetically less defined conditions. We report on a case of congenital bilateral facial palsy due to two novel compound heterozygous variants in the HOXB1 gene, found by exome sequencing (ES), in a child with facial nerve axonal neuropathy without evidence of nerve hypoplasia on neuroimaging. The results of this report suggest that in individuals with congenital facial paralysis and preserved ocular motor skills, with or without facial nerve hypoplasia and with confirmed facial nerve axonal neuropathy, HOXB1 variants and therefore a diagnosis of HCFP3 should be primarily considered.
Expanding MNS1 Heterotaxy Phenotype
Authors: Maraval Julien , Delahaye‐Duriez Andrée , Racine Caroline , Bruel Ange‐Line , Denommé‐Pichon Anne‐Sophie , Gaudillat Léa , Thauvin‐Robinet Christel , Lucain Marie , Satre Véronique , Coutton Charles ,   AURAGEN Consortium, de Sainte Agathe Jean‐Madelaine , Keren Boris , Faivre Laurence 
Published: September 2024

ABSTRACT
MNS1 (meiosis‐specific nuclear structural protein‐1 gene) encodes a structural protein implicated in motile ciliary function and sperm flagella assembly. To date, two different homozygous MNS1 variants have been associated with autosomal recessive visceral heterotaxy (MIM#618948). A French individual was identified with compound heterozygous variants in the MNS1 gene. A collaborative call was proposed via GeneMatcher to describe new cases with this rare syndrome, leading to the identification of another family. The first patient was a female presenting complete situs inversus and unusual symptoms, including severe myopia and dental agenesis of 10 permanent teeth. She was found to carry compound heterozygous frameshift and nonsense variants in MNS1. The second and third patients were sibling fetuses with homozygous in‐frame deletion variants in MNS1 and homozygous missense variants in GLDN. Autopsies revealed a complex prenatal malformation syndrome. We add here new cases with the ultra‐rare MNS1‐related disorder and provide a review of all published individuals.
Isomeric Dimer Acceptors for Stable Organic Solar Cells with over 19 % Efficiency
Authors: Li Yun , Ge Zhongwei , Mei Le , Ma Haisheng , Chen Yue , Wang Xunchang , Yu Jifa , Lu Guanghao , Yang Renqiang , Chen Xian‐Kai , Yin Shouchun , Sun Yanming 
Published: September 2024

AbstractThe strategy of isomerization is known for its simple yet effective role in optimizing molecular configuration and enhancing the power conversion efficiency (PCE) of organic solar cells (OSCs). However, the impact of isomerization on the design of dimer acceptors has been rarely investigated, and the relationship between the chemical structure and optoelectronic property remains unclear. In this study, we designed and synthesized two dimer acceptor isomers named D‐TPh and D‐TN, which differ in the positional arrangement of their end capping groups. Compared to D‐TN, D‐TPh exhibited enhanced backbone planarity, elevated lowest unoccupied molecular orbital energy level, and more ordered molecular stacking. Consequently, the OSC device based on PM6 : D‐TPh achieved a PCE of 19.05 %, higher than that (PCE=18.42 %) of the device based on PM6 : D‐TN. Large‐area PM6 : D‐TPh devices (1 cm2) yielded a PCE of 18.00 %. More importantly, the extrapolated T80 lifetime of the PM6 : D‐TPh device is over 2800 h with MPP tracking under continuous one‐sun illumination. These results suggest that isomerization strategy is an effective way to optimize the molecular configuration of dimer acceptors for the fabrication of high‐efficiency and stable OSCs.
Experimental and Theoretical Characterization of 4π‐Electron Möbius Aromatic System of a 1,2‐Digermacyclobutadiene†
Authors: Sugahara Tomohiro , Hashizume Daisuke , Espinosa Ferao Arturo , Masada Koichiro , Tokitoh Norihiro , Sasamori Takahiro 
Published: September 2024

AbstractWe present the visualization of the experimental valence electron‐density distribution (EDD) in the isolated 1,2‐digermacyclobutadiene ring system, revealing the unique 4π electron‐delocalization on the four‐membered Ge2C2 ring. A remarkably high Möbius 4π‐electron aromatic character in the Ge2C2 ring can be suggested from theoretical calculations, in sharp contrast to the significant antiaromaticity of the all‐carbon cyclobutadiene ring.
Research on the photoluminescence properties and stability of Cu2+‐doped perovskite CsPbCl1.5Br1.5 quantum dots
Authors: Liu Maolin , Lin Changqing , Ou Weicheng , Lu Zehui , He Jiayi , Chen Xiaojie , Liu Fengbin , Lin Guoxiao , Xu Guojie , Wang Han , Pan Chunyang 
Published: September 2024

AbstractCu:CsPbClxBr3‐x quantum dots (QDs) with different Cu‐to‐Pb molar ratios were synthesized via a solvent‐based thermal synthesis method, and highly stable blue‐light PCL@Cu:CsPbClxBr3‐x composite fibers (CFs) were prepared by electrohydrodynamic (EHD) technology. The photoluminescence (PL) properties of these Cu2+‐doped Cu:CsPbClxBr3‐x QDs and the stability of polymer encapsulation were investigated in this study. The results showed that with increasing Cu2+ concentration, the CsPbCl1.5Br1.5 QDs maintained their initial cubic crystal structure. The doping of Cu2+ ions effectively eliminated the surface defects of CsPbCl1.5Br1.5 QDs, facilitating excitonic recombination through radiative pathways. The PL quantum yield (PLQY) of Cu:CsPbCl1.5Br1.5 QDs increased to 85%. In addition, The fiber encapsulation method effectively improved the stability of the Cu:CsPbCl1.5Br1.5 QDs, After 3 days in water, the fluorescence intensity still remains at the initial 90%. Based on these results, it is believed that Cu:CsPbCl1.5Br1.5 QDs have promising applications in optoelectronic devices in the future.
Antibacterial GO@SiO2 nanofluids/natural rubber composite films with and simultaneously enhanced mechanical strength and elongation at break: A new strategy beyond nanofillers
Authors: Xu Xinxin , Ji Shangchao , Shi Lei , Chen Hailong , Liu Dong , Dai Jiawen , Yin Xianze , Shentu Baoqing , Zheng Long 
Published: September 2024

AbstractDeveloping nonchemical cross‐linked natural rubber (NR) latex gloves with antibacterial properties and simultaneously enhanced mechanical strength and elongation at break is challenging. In this study, liquid‐like silica (SiO2) nanofluids (SiO2 nfs) with hard SiO2 cores and soft organic molecule shells are synthesized and then self‐assembled with graphene oxide (GO) via electrostatic interactions to create GO@SiO2 nfs hybrids, which are blended with NR latex. Strong hydrogen bonding and electrostatic interactions between NR latex particles and GO@SiO2 nfs hybrids form physically cross‐linked GO@SiO2 nfs/NR composite films. The rigid GO in the hybrids provided reinforcement, while the vicious SiO2 nfs facilitated the energy dissipation during stretching. This synergy results in simultaneous improvements in the mechanical strength and elongation at break of the GO@SiO2 nfs/NR composite films. Their tensile strength increased by 95.2% compared with pure NR films and by 20.6% compared with GO/NR composite films, and the elongation at break improved by 27.8% and 19.4%, respectively. Furthermore, the presence of quaternary ammonium cation in SiO2 nfs conferred excellent antibacterial efficacy against Escherichia coli and Staphylococcus aureus to the GO@SiO2 nfs/NR composite films. These results offer valuable insights for the development of high‐performance, nonchemical cross‐linked NR latex products.
Ultra‐high stretchability and wide temperature range adhesion hydrogels for flexible sensor
Authors: Gao Zijian , Sun Shengyu , Guan Xin , Yang Yongqi , Sun Jian , Ren Hailun , Jin Zhaohui 
Published: September 2024

AbstractEnsuring adhesion over wide temperature range is of considerable significance for hydrogel‐based wearable sensors, especially in extreme environments. In this research, a hydrogel with adhesive properties over a wide temperature range (−20–80°C) was prepared by copolymerizing 2‐acrylamido‐2‐methylpropanesulfonic acid (AMPS), acrylic acid (AAc), and sodium lignosulfonate (LS) in binary solvent of H2O and glycerol (Gly). Hence, the hydrogel acquires adhesive properties through the establishment of non‐covalent interactions with the substrate surface, encompassing hydrogen bonding, metal complexation, and electrostatic interactions. At −20°C, ambient temperature (20°C), and 80°C, the hydrogel exhibits significant shear strength of 39.8, 74.3, and 46.9 kPa. In addition, chemical crosslinking points, hydrogen bonding and electrostatic interaction are imparted with good mechanical properties to withstand large tensile and flexible deformation, achieving a fracture stress of 120 kPa and a strain of 14,288%. Furthermore, the hydrogel exhibits outstanding electrical conductivity, reaching up to 1.58 S/m owing to a substantial concentration of free conductive ions. Moreover, this sensor is able to provide a constant and stable change in electrical resistance signal and is used to monitor human movement signals. This makes it possible to employ AAc/AMPS/H2O/Gly/LS hydrogels as wearable flexible sensors in extreme environments.
Experimental investigation on plugging and transport characteristics of low‐density preformed particle gels in fractured tight reservoirs for enhanced oil recovery
Authors: Du Daijun , Fan Huancai , Pu Wanfen , Song Mingming , Zhang Yangyang , Dou Yajuan 
Published: September 2024

AbstractA novel low‐density multistage expansion preformed particle gel (LDMPG) was synthesized to mitigate gas breakthrough. To investigate LDMPG's potential of fractures plugging and enhanced oil recovery, the structure, micromorphology, expansion property, and thermal stability were characterized, followed by core‐flooding experiments. Experimental results indicated that hollow glass microspheres (HGMs) were grafted onto LDMPG through chemical modification and polymerization. The LDMPG can expand 30 times under formation conditions, while maintaining a density of 1.06 g/cm3. The temperature resistance can withstand up to 120°C, while the salt resistance can tolerate up to 200,000 mg/L. After 90 days of aging, the transition pressure and toughness coefficient were 107.9 KPa and 0.82, the retention rates were 81.9% and 85.4%, respectively. The core flooding experiments demonstrated that LDMPG can effectively plug fractures, thereby enhancing the oil displacement efficiency of the matrix by approximately 19%. All the results indicated that LDMPG had great potential in conformance control of fractured tight reservoirs.
Enhancing polyethylene‐based nanocomposites through ethylene plasma polymerization of carbon nanotubes and sequential ultrasound dispersion with melt mixing method
Authors: García‐Padilla Erika E. , Neira‐Velázquez María G. , Soria‐Arguello Gustavo , Kú‐Herrera José J. , Narro‐Céspedes Rosa I. , Cuellar‐Gaona Claudia Gabriela , Ortíz‐Rodríguez Juan C. 
Published: September 2024

AbstractThis study investigates the enhancement of linear low‐density polyethylene (LLDPE) nanocomposites with multiwalled carbon nanotubes (CNT) at concentrations of 1, 3, and 6% w/w. To improve the interfacial interaction between the CNT and the polymeric matrix, CNT were treated using ethylene cold plasma (P‐CNT) in a rotary reactor. The incorporation of CNT into the polymer was carried out by a melt mixing process (MMP) and a sequential ultrasound dispersion method followed by melt mixing (UDM‐MMP). The thermal stability of nanocomposites with 6% P‐CNT increased by 45°C compared to pristine LLDPE. Electrical conductivity reached 2.5 × 10−2 S/cm for nanocomposites with 6% CNT. The elastic modulus increased from 519.52 MPa (LLDPE) to 714.63 MPa (6% CNT) and 795.43 MPa (6% P‐CNT), which further improving to 731.42 MPa (6% CNT) and 841.27 MPa (6% P‐CNT) using UDM‐MMP. Additionally, yield stress rose from 16.35 MPa to 21.28 MPa (6% CNT) and 22.06 MPa (6% P‐CNT), reaching 21.47 MPa and 22.28 MPa with UDM‐MMP. Tensile strength increased from 21.31 MPa to 25.15 MPa (6% CNT) and 25.9 MPa (6% P‐CNT), achieving 26.82 MPa (6% P‐CNT) with UDM‐MMP. These results highlight a significant improvement in conductivity, rigidity, and mechanical strength, emphasizing their potential for advanced applications.