bluuebunny/crossref_metadata_2025_split huggingface dataset:
Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN3 from ab initio Lattice Dynamics
Authors: Tong Zhen , Zhang Yatian , Pecchia Alessandro , Yam ChiYung , Zhou Liujiang , Dumitrică Traian , Frauenheim Thomas 
Published: January 2023

AbstractUsing a density functional theory‐based thermal transport model, which includes the effects of temperature (T)‐dependent potential energy surface, lattice thermal expansion, force constant renormalization, and higher‐order quartic phonon scattering processes, it is found that the recently synthesized nitride perovskite LaWN3 displays strong anharmonic lattice dynamics manifested into a low lattice thermal conductivity (κL) and a non‐standard κL∝T−0.491 dependence. At high T, the departure from the standard κL∝T−1 law originates in the dual particle‐wave behavior of the heat carrying phonons, which includes vibrations tied to the N atoms. While the room temperature κL=2.98 W mK‐1 arises mainly from the conventional particle‐like propagation of phonons, there is also a significant atypical wave‐like phonon tunneling effect, leading to a 20% glass‐like heat transport contribution. The phonon broadening effect lowers the particle‐like contribution but increases the glass‐like one. Upon T increase, the glass‐like contribution increases and dominates above T = 850 K. Overall, the low κL with a weak T‐dependence points to a new utility for LaWN3 in energy technology applications, and motivates synthesis and exploration of nitride perovskites.
Toward Efficient Two‐Photon Circularly Polarized Light Detection through Cooperative Strategies in Chiral Quasi‐2D Perovskites
Authors: Wu Wentao , Shang Xiaoying , Xu Zhijin , Ye Huang , Yao Yunpeng , Chen Xueyuan , Hong Maochun , Luo Junhua , Li Lina 
Published: January 2023

AbstractOrganic–inorganic hybrid perovskites carry unique semiconducting properties and advanced flexible crystal structures. These characteristics of organic–inorganic hybrid perovskites create a promising candidacy for circularly polarized light (CPL) detection. However, CPL detections based on chiral perovskites are limited to UV and visible wavelengths. The natural quantum well structures of layered hybrid perovskites generate strong light–matter interactions. This makes it possible to achieve near‐infrared (NIR) CPL detection via two‐photon absorption in the sub‐wavelength region. In this study, cooperative strategies of dimension increase and mixed spacer cations are used to obtain a pair of chiral multilayered perovskites (R‐β‐MPA)EA2Pb2Br7 and (S‐β‐MPA)EA2Pb2Br7 (MPA = methylphenethylammonium and EA = ethylammonium). The distinctive bi‐cations interlayer and multilayered inorganic skeletons provide enhanced photoconduction. Moreover, superior photoconduction leads to the prominent NIR CPL response with a responsivity up to 8.1 × 10−5 A W−1. It is anticipated that this work can serve as a benchmark for the fabrication and optimization of efficient NIR CPL detection by simple chemical design.
Reprogramming of Mitochondrial Respiratory Chain Complex by Targeting SIRT3‐COX4I2 Axis Attenuates Osteoarthritis Progression
Authors: Zhang Yijian , Liu Yang , Hou Mingzhuang , Xia Xiaowei , Liu Junlin , Xu Yong , Shi Qin , Zhang Zhongmin , Wang Liang , Shen Yifan , Yang Huilin , He Fan , Zhu Xuesong 
Published: January 2023

AbstractMitochondrial homeostasis is of great importance for cartilage integrity and associated with the progression of osteoarthritis (OA); however, the underlying mechanisms are unknown. This study aims to investigate the role of mitochondrial deacetylation reaction and investigate the mechanistic relationship OA development. Silent mating type information regulation 2 homolog 3 (SIRT3) expression has a negative correlation with the severity of OA in both human arthritic cartilage and mice inflammatory chondrocytes. Global SIRT3 deletion accelerates pathological phenotype in post‐traumatic OA mice, as evidenced by cartilage extracellular matrix collapse, osteophyte formation, and synovial macrophage M1 polarization. Mechanistically, SIRT3 prevents OA progression by targeting and deacetylating cytochrome c oxidase subunit 4 isoform 2 (COX4I2) to maintain mitochondrial homeostasis at the post‐translational level. The activation of SIRT3 by honokiol restores cartilage metabolic equilibrium and protects mice from the development of post‐traumatic OA. Collectively, the loss of mitochondrial SIRT3 is essential for the development of OA, whereas SIRT3‐mediated proteins deacetylation of COX4I2 rescues OA‐impaired mitochondrial respiratory chain functions to improve the OA phenotype. Herein, the induction of SIRT3 provides a novel therapeutic candidate for OA treatment.
MOFs Containing Solid‐State Electrolytes for Batteries
Authors: Jiang Shu , Lv Tingting , Peng Yi , Pang Huan 
Published: January 2023

AbstractThe use of metal–organic frameworks (MOFs) in solid‐state electrolytes (SSEs) has been a very attractive research area that has received widespread attention in the modern world. SSEs can be divided into different types, some of which can be combined with MOFs to improve the electrochemical performance of the batteries by taking advantage of the high surface area and high porosity of MOFs. However, it also faces many serious problems and challenges. In this review, different types of SSEs are classified and the changes in these electrolytes after the addition of MOFs are described. Afterward, these SSEs with MOFs attached are introduced for different types of battery applications and the effects of these SSEs combined with MOFs on the electrochemical performance of the cells are described. Finally, some challenges faced by MOFs materials in batteries applications are presented, then some solutions to the problems and development expectations of MOFs are given.
How About Vanadium‐Based Compounds as Cathode Materials for Aqueous Zinc Ion Batteries?
Authors: Lv Tingting , Peng Yi , Zhang Guangxun , Jiang Shu , Yang Zilin , Yang Shengyang , Pang Huan 
Published: January 2023

AbstractAqueous zinc‐ion batteries (AZIBs) stand out among many monovalent/multivalent metal‐ion batteries as promising new energy storage devices because of their good safety, low cost, and environmental friendliness. Nevertheless, there are still many great challenges to exploring new‐type cathode materials that are suitable for Zn2+ intercalation. Vanadium‐based compounds with various structures, large layer spacing, and different oxidation states are considered suitable cathode candidates for AZIBs. Herein, the research advances in vanadium‐based compounds in recent years are systematically reviewed. The preparation methods, crystal structures, electrochemical performances, and energy storage mechanisms of vanadium‐based compounds (e.g., vanadium phosphates, vanadium oxides, vanadates, vanadium sulfides, and vanadium nitrides) are mainly introduced. Finally, the limitations and development prospects of vanadium‐based compounds are pointed out. Vanadium‐based compounds as cathode materials for AZIBs are hoped to flourish in the coming years and attract more and more researchers' attention.
The outcomes of patients with chronic myeloid leukemia treated with third‐line BCR::ABL1 tyrosine kinase inhibitors
Authors: Jabbour Elias J. , Sasaki Koji , Haddad Fadi G. , Issa Ghayas C. , Garcia‐Manero Guillermo , Kadia Tapan M. , Jain Nitin , Yilmaz Musa , DiNardo Courtney D. , Patel Keyur P. , Kanagal‐Shamanna Rashmi , Champlin Richard , Khouri Issa F. , Dellasala Sara , Pierce Sherry A. , Kantarjian Hagop 
Published: January 2023

AbstractThe BCR::ABL1 tyrosine kinase inhibitors (TKIs) have improved the outcomes of patients with chronic myeloid leukemia (CML). After failing second‐generation TKI (2G‐TKI), the optimal third‐line therapy in chronic phase CML (CML‐CP) is not well established. We analyzed 354 patients with CML‐CP treated with a third‐line BCR::ABL1 TKI at our institution, and in the PACE and OPTIC trials, and evaluated the outcome after alternate 2G‐TKIs or ponatinib. We performed a propensity score matching analysis to compare outcomes and multivariate analysis to identify variables associated with survival. One hundred seventy‐three (49%) patients received 2G‐TKIs and 181 (51%) ponatinib. Patients in the ponatinib group had more cardiovascular risk factors (34% versus 19%) and higher disease burden (BCR::ABL1 transcript levels >1%, 165/175 [94%] versus 75/135 [55%]; p < .001) compared with the 2G‐TKI group. Among the 173 evaluable patients treated with ponatinib, 89 (52%) achieved 2 + −log reduction of baseline transcripts (20% 2‐log reduction and 32% 3 + −log reduction). Among the 128 evaluable patients treated with 2G‐TKIs, 44 (34%) achieved 2 + −log reduction of baseline transcripts (13% 2‐log reduction and 21% 3 + −log reduction). With a median follow‐up of 46 months, the 3‐year progression‐free survival was 59% (60% before matching) with 2G‐TKI and 83% (81% before matching) with ponatinib (p < .001). The 3‐year survival was 83% (81% before matching) with 2G‐TKI and 87% (89% before matching) with ponatinib (p = .03). By multivariate analysis, third‐line therapy with ponatinib was the only independent factor associated with better survival (p = .003). In conclusion, ponatinib is an optimal treatment for patients with CML‐CP failing two prior TKIs.
Valorization of mullet roe by‐products for the production of polyunsaturated fatty acids rich oils
Authors: Kalogianni Eleni P. , Georgiou Despoina , Charisis Aggelos , Exarhopoulos Stylianos , Tzika Paraskevi 
Published: January 2023

AbstractThis work examines the potential valorization of mullet roe by‐products for the production of mullet roe oil using mild processes. Three different extraction methods with potential of scale‐up for the food industry, namely pressure (PE), supercritical fluid extraction (SFE), and solvent extraction (SE) are examined. Mild temperature conditions to prevent oil oxidation and (wherever applicable) food‐grade solvents are used. The oil yield, the composition of oils in fatty acids by GC‐FID, the level of oil oxidation (peroxide value (PV), p‐anisidine value (AV), K232 K268, TOTOX)) and the antioxidant activity (DPPH, ABTS) are determined. SE provided the highest oil recovery, followed by SFE and PE (68%, 28% and 10% respectively). The extracted oils had a high concentration of EPA and DHA and a total of 20.7%–24.3% of identified PUFAs among the fatty acids. Oxidation was the lowest in the SFE extracted oil followed by PE, PV was <2.5 meqO2, AV≤10 and TOTOX <15 in all examined oil samples. Further research is needed to optimize processing conditions for the increase in oil recovery.
Anticooperativity and Competition in Some Cocrystals Featuring Iodine‐Nitrogen Halogen Bonds
Authors: Côté Mahée , Ovens Jeffrey S. , Bryce David L. 
Published: January 2023

AbstractPhenomena such as anticooperativity and competition among non‐covalent bond donors and acceptors are key considerations when exploring the polymorphic and stoichiomorphic landscapes of binary and higher‐order cocrystalline architectures. We describe the preparation of four cocrystals of 1,3,5‐trifluoro‐2,4,6‐triiodobenzene with N‐heterocyclic compounds, namely acridine, 3‐aminopyridine, 4‐methylaminopyridine, and 1,2‐di(4‐pyridyl)ethane. The cocrystals, which are characterized by single‐crystal and powder X‐ray diffraction experiments, all show moderately strong and directional iodine⋅⋅⋅nitrogen halogen bonds with reduced distance parameters ranging from 0.79 to 0.92 and carbon‐iodine⋅⋅⋅nitrogen bond angles ranging from 165.4(3) to 175.31(7)°. The cocrystal comprising 1,3,5‐trifluoro‐2,4,6‐triiodobenzene and acridine provides a relatively rare example where all three halogen bond donor sites form halogen bonds with three acceptor molecules, overcoming an anticooperative effect. This effect manifests itself through the lengthening of non‐halogen‐bonded C−I bonds, weakening their potential to form halogen bonds. The effect is only observed once two halogen bonds have been formed to 1,3,5‐trifluoro‐2,4,6‐triiodobenzene; one such bond does not appear to be adequate. Among the four cocrystals studied, competition between the pyridyl nitrogen atoms and the amine nitrogen atoms suggests that the former are the preferred halogen bond acceptors. Analysis by Hirshfeld fingerprint plots and 13C and 19F magic‐angle spinning solid‐state nuclear magnetic resonance (NMR) spectroscopy provides additional insights into the prevalence of various short contacts in the crystal structures and into the spectral response to halogen‐bond‐induced cocrystallization.
On state‐constrained porous‐media systems with gradient‐type multiplicative noise
Authors: Ciotir Ioana , Goreac Dan , Munteanu Ionut́ 
Published: January 2023

AbstractThe aim of the present paper is to provide necessary and sufficient conditions to maintain a stochastic coupled system with porous media components and gradient‐type noise in a prescribed set of constraints by using internal controls. This work is a complementary contribution to the results obtained by the same authors, also on the viability problem associated to the porous media equation, but with Lipschitz noise. Second, the present paper provides a different framework in which the quasi‐tangency condition can be obtained with optimal speed. In comparison with the aforementioned result, and from a technical point of view, here, we transform the stochastic system into a random‐PDE one, via the rescaling approach, and then we study the viability of random sets. As an application, (stronger) conditions for the stabilization of the stochastic porous media equations are obtained. These are illustrated on a simple example.
Financial Capability and Performance: Assessing Trends Among North Carolina Utilities
Authors: August Olivia , Doyle Martin W. , Patterson Lauren A. , Smull Erika 
Published: January 2023

Key TakeawaysOf 301 analyzed utilities in North Carolina, 51% reported operating revenues less than operating expenditures—operating ratios (ORs) less than 1.Affordability burden and OR were both affected by utilities’ respective population size, population growth or loss rate, and median household income.Annual supplemental funding would be needed to provide all 301 utilities with sufficient revenue to cover operating expenses to ensure ORs are greater than 1.When evaluating consolidation of the utilities into a collective entity, the cumulative revenue of the 301 utilities well exceeded the sum of operating expenses.
Tau, tau kinases, and tauopathies: An updated overview
Authors: Montalto Giulia , Ricciarelli Roberta 
Published: January 2023

AbstractTau is a macrotubule‐associated protein primarily involved in the stabilization of the cytoskeleton. Under normal conditions, phosphorylation reduces the affinity of tau for tubulin, allowing the protein to detach from microtubules and ensuring the system dynamics in neuronal cells. However, hyperphosphorylated tau aggregates into paired helical filaments, the main constituents of neurofibrillary tangles found in the brains of patients with Alzheimer's disease and other tauopathies. In this review, we provide an overview of the structure of tau and the pathophysiological roles of tau phosphorylation. We also evaluate the major protein kinases involved and discuss the progress made in the development of drug therapies aimed at inhibiting tau kinases.
Design, Synthesis, Biological Activity Evaluation and Action Mechanism of Myricetin Derivatives Containing Thiazolebisamide
Authors: Liu Fang , Cao Xiao , Xing Li , He Bangcan , Zhang Nian , Zeng Wei , Xin Hui , Xue Wei 
Published: January 2023

AbstractThe plant diseases caused by a variety of pathogens such as viruses, bacteria and fungi pose a great threat to global food production and food safety. Therefore, the search for green, efficient and pollution‐free pesticides has become an important task. In this article, 23 myricetin derivatives containing thiazolebisamides active groups have been designed and synthesized. Their activities were evaluated by performing in vitro antibacterial and in vivo antiviral assays, microscale thermophoresis (MST) and molecular docking assays. The results of in vivo antiviral assays showed that compounds A4 and A23 exhibited good antiviral activity with EC50 values of 79.0 and 54.1 μg/mL for therapeutic activity and 103.3 and 91.2 μg/mL for protective activity, respectively. The dissociation constants (Kd) values of compounds A4 and A23 against TMV‐CP were 0.021 and 0.018 μM, respectively, determined by microscale thermophoresis (MST), which were much smaller than those of the commercial drug ningnanmycin (NNM), which were 2.84 μM. The interaction of compounds A4, A23 with TMV‐CP was further verified at the molecular level. In addition, in vitro antifungal assays of this series of compounds showed that they exhibited some inhibitory activity against a variety of fungi, especially against the phytophthora capsici. Among them, A13 and A20 showed similar inhibitory activity to the control drug azoxystrobin at 100 μg/mL against the phytophthora capsici.
Compartmental Modeling of Biofouling in Industrial Cooling Circuits
Authors: Jourdan Nicolas , Kanniche Mohamed , Neveux Thibaut , Potier Olivier 
Published: January 2023

AbstractIndustrial cooling circuits with wet cooling towers use raw water to remove residual heat from industrial processes. These circuits are very prone to fouling and particularly biofouling. This work proposes a compartmental model built from a full hydrodynamic characterization (using computational fluid dynamics and experimental, local, and system data) of an industrial cooling circuit and implemented with a biofilm growth model which considers kinetic (temperature, concentrations) as well as hydrodynamic (internal and external transfer) limitations. It can therefore predict the biofouling growth per surface unit in the different part of the circuit, considering the various hydrodynamic conditions, while taking only a few minutes to simulate a full year considering season variation of temperature and water quality.
Reductive Deoxygenative Functionalization of Alcohols by First‐Row Transition Metal Catalysis
Authors: Pang Xiaobo , Shu Xing‐Zhong 
Published: January 2023

Comprehensive SummaryAlcohols are among the most accessible functionalities. Catalytic deoxygenative functionalization of alcohols is highly synthetically appealing. While significant progress has been made on the reactions with nucleophiles, the reactions with electrophilic coupling partners remain a real challenge. This manuscript highlights the advance in this direction, which is mainly achieved by the first‐row transition metals. The low‐valent titanium catalyst has shown the unique reactivity to homolytically cleave the C—OH bonds. The formed carbon radicals could either undergo reduction to give protonation products or couple with carbon fragments to form C—C bonds. This chemistry is initially realized using a stoichiometric amount of titanium reagents and later extended to catalytic variants. Nickel features a variety of oxidation states ranging from Ni0 to NiIV, and both two‐electron oxidative addition and single‐electron process are involved in their activation of an electrophile. These properties enable nickel to catalyze reductive C—C coupling of alcohols with R–X electrophiles. The reaction is first reported on the reactions of allylic alcohols, then extended to benzylic alcohols and, very recently non‐activated alcohols. Recent effort has resulted in many invaluable methodologies that highly improve the reaction efficiency for the construction of aliphatic C—C bonds. The use of cobalt and copper catalysts not only expands the substrate scope of these reactions but also shows the new reactivity and selectivity issues.
Race, geography, and risk of breast cancer treatment delays: A population‐based study 2004–2015
Authors: Reeder‐Hayes Katherine E. , Jackson Bradford E. , Baggett Christopher D. , Kuo Tzy‐Mey , Gaddy Jacquelyne J. , LeBlanc Matthew R. , Bell Emily F. , Green Laura , Wheeler Stephanie B. 
Published: January 2023

AbstractBackgroundTreatment delays affect breast cancer survival and constitute poor‐quality care. Black patients experience more treatment delay, but the relationship of geography to these disparities is poorly understood.MethodsWe studied a population‐based, retrospective, observational cohort of patients with breast cancer in North Carolina between 2004 and 2017 from the Cancer Information and Population Health Resource, which links cancer registry and sociodemographic data to multipayer insurance claims. We included patients >18 years with Stage I–III breast cancer who received surgery or chemotherapy as their first treatment. Delay was defined as >60 days from diagnosis to first treatment. Counties were aggregated into nine Area Health Education Center regions. Race was dichotomized as Black versus non‐Black.ResultsAmong 32,626 patients, 6190 (19.0%) were Black. Black patients were more likely to experience treatment delay >60 days (15.0% of Black vs. 8.0% of non‐Black). Using race‐stratified modified Poisson regression, age‐adjusted relative risk of delay in the highest risk region was approximately twice that in the lowest risk region among Black (relative risk, 2.1; 95% CI, 1.6–2.6) and non‐Black patients (relative risk, 1.9; 95% CI, 1.5–2.3). Adjustment for clinical and sociodemographic features only slightly attenuated interregion differences. The magnitude of the racial gap in treatment delay varied by region, from 0.0% to 9.4%.ConclusionsGeographic region was significantly associated with risk of treatment delays for both Black and non‐Black patients. The magnitude of racial disparities in treatment delay varied markedly between regions. Future studies should consider both high‐risk geographic regions and high‐risk patient groups for intervention to prevent delays.
Safety, Tolerability, and Pharmacokinetics of the Novel Adenosine A2A Antagonist/Inverse Agonist KW‐6356 Following Single and Multiple Oral Administration in Healthy Volunteers
Authors: Tayama Tomonori , Ishiuchi Masatake , Sugiyama Kenichiro , Oka Yuichi , Maeda Hiroshi , Nagata Yoshinori , Hruska Matthew , Kagawa Yoshiyuki 
Published: January 2023

AbstractKW‐6356 is an adenosine A2A receptor–selective antagonist and inverse agonist. We conducted 2 studies: study 6356‐001 (no NCT number), a randomized, double‐blind, placebo‐controlled phase 1 trial of single ascending (1, 3, 10 mg) and multiple (6 mg once daily) oral doses of KW‐6356 in healthy Japanese subjects; and study 6356‐004 (NCT03830528), including a randomized, double‐blind, placebo‐controlled phase 1 trial of single ascending (21, 42, 60 mg) and multiple (24 mg once daily) oral doses of KW‐6356, and a phase 1 open‐label trial of multiple oral doses (6 mg once daily) of KW‐6356 in healthy Japanese and White subjects, to evaluate the safety, tolerability, and pharmacokinetics of KW‐6356. KW‐6356 was well tolerated after administration of single doses of up to 60 mg and multiple doses of up to 24 mg once daily for 14 days. The pharmacokinetics of KW‐6356 were linear after a single dose of up to 60 mg KW‐6356. The mean terminal elimination half‐life of KW‐6356 ranged from 18.4 to 43.1 hours following administration of single doses of 1–60 mg. There was no clear difference in the safety or pharmacokinetics of KW‐6356 between healthy Japanese and White subjects.