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关键词： Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine   Phase transition   Rapid compression   Time-resolved Raman spectroscopy  

摘要： We present time-resolved Raman spectroscopy measurements to study the structural response of $\beta$-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) up to 20 GPa and over compression rates ranging from 0.03 to 1.07 GPa/s using a dynamic diamond anvil cell. Similar to previous static high pressure results, two phase transitions of $\beta \to \zeta$ and $\zeta \to \varepsilon$ were observed at approximately 5.7 and 9.5 GPa, respectively, regardless of the compression rate. This can be attributed to the fast transition kinetics of a displacive transition mechanism. Further, when decompressed to ambient pressure, all the phase transitions are reversible and there is no chemical reaction. Our results clearly indicate that little effect of the investigated compression rates on the structural response of $\beta$-HMX, suggesting the behavior of $\beta$-HMX during manufacture, transport or handling can be molded using the existing static high pressure data, which will contribute to the prediction of the safety of $\beta$-HMX based explosives and development of kinetic initiation models.

关键词： P2X7R antagonist   Antitumor immunity   PD-1 resistance   Drug repurposing   Breast cancer  

摘要：

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  Novel P2X7R antagonist 17d was discovered on the basis of a drug-repurposing strategy.
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  17d exerts dual action by curbing tumor progression and reactivating antitumor T-cell immunity.
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  17d potentiates anti-PD-1 therapy, effectively reversing treatment resistance.

摘要： The authors regret following errors in the published paper. Adding the "Editor Disclosure Statement" to the article. © 2026 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.

关键词： Froth flotation   Selective depressant   3-Mercapto-1-propanol   Pentlandite   Pyrite   Surface chemisorption  

摘要： Efficient flotation separation of pentlandite from pyrite is central to improving the utilization efficiency of nickel-cobalt sulfide resources. In this work, 3-mercapto-1-propanol (3-MP) was employed as a selective pyrite depressant in Ni-Co sulfide flotation. The selective depression mechanism was elucidated through single-mineral, artificial mixed-mineral and real ore flotation tests, combined with contact angle measurements, adsorption measurements, Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy characterizations. Single-mineral flotation results demonstrated that 3-MP reduced pyrite recovery to 19% while maintaining pentlandite recovery steadily at 75%. In artificial mixed-mineral flotation, 3-MP significantly upgraded the nickel concentrate grade, with a nickel recovery of 85.42%. Open-circuit flotation (one rougher, one scavenger and two cleaner stages) on a real ore yielded a nickel concentrate assaying 3.40% Ni and 1.73% Co, corresponding to enrichment ratios of 5.7-fold and 5.6-fold, respectively, and the sulfur recovery to the concentrate was merely 10.07%, indicating favorable practical application potential of this reagent. Surface analyses confirmed that 3-MP chemically bonds with Fe sites on the pyrite surface via its thiol group (–SH), while exhibiting negligible interaction with Ni sites on pentlandite, thereby leaving the surface properties and collector adsorption behavior of pentlandite unaffected and ensuring its excellent floatability. This work provides a theoretical basis and technical support for the efficient separation and utilization of nickel-cobalt sulfide resources.

关键词： Telmisartan   Synthetic process   Crystal structure   DFT investigation   Spectroscopic investigation  

摘要：

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  The electrostatic potentials and activation energies of compound 4 and its positional isomers were studied to elucidate the selectivity of nitration reaction.
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  Single crystals of compound 5 and compound 6 were grown via solvent evaporation and characterized by X-ray diffraction.
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  IR and Raman spectra of three intermediates were systematically analyzed, and the ν(N–H), ν(N–C), and ν(N = C) were assigned.

关键词： Acetylcholinesterase   Molecular dynamic   Naphthalene-1,4‑dione   Neurotoxicity  

摘要：

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  Compound 4i, featuring a pyrrolidine moiety with a meta-substituted amino-phenyl linker, was identified as a highly potent AChE inhibitor with an IC₅₀ of 0.11 ± 0.02 µM.
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  Enzyme kinetics confirmed that 4i acts as a competitive inhibitor, directly targeting AChE active site with a low inhibition constant of K_i = 0.12 µM.
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  Molecular docking and 100 ns dynamics simulations confirmed that 4i binds stably to both the catalytic (CAS) and peripheral (PAS) sites of AChE, with key hydrogen bonds and π–π stacking interactions.
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  Compound 4i displayed low neurotoxicity in SH-SY5Y cells, retaining >80% viability at 30 µM, highlighting its promising safety as an Alzheimer lead candidate.

关键词： Antiferromagnetic transition   Electrical transport   High pressure   Phase transition   Raman spectroscopy  

摘要： Single -crystal Co_1/3NbS₂ was successfully synthesized under high-pressure and high-temperature conditions and was systematically characterized via structural, component, and magnetic measurements. Magnetization measurements revealed a paramagnetic to antiferromagnetic (PM-AFM) phase transition at 28.4 K. Electrical conductivity, Raman spectroscopy and X-ray diffraction measurements were performed on Co_1/3NbS₂ at high pressures (up to 46.1 GPa). We observed an anomaly (an inflection) in the temperature dependence of the resistivity at 4.4 GPa, and the inflection point shifted towards higher temperatures with increasing pressure. The abnormal resistivity above 2.1 GPa was closely related to the complete suppression of magnetic order. The electrical resistivity tended to change with increasing pressure at 9.0 and 15.0 GPa. The spectroscopic and crystallographic results demonstrated a redshift in the v₁’ and v₂ peaks, indicating a potential topological phase transition at approximately 9.7 GPa. Moreover, an isostructural phase transition occurred in the material at 15.3 GPa, accompanied by the splitting of several Raman peaks. Above 23.1 GPa, the Raman spectrum exhibited an abrupt change, which was associated with a pressure-induced volume change in the material.

关键词： 1,1,4,4-tetracyanobutadiene   Dicyanoquinodimethane   Infrared photoresponsivity   Organic photodetector   Triphenylamine  

摘要： In this study, the effect of electron-withdrawing electron accepting groups, i.e. 1,1,4,4-tetracyanobutadiene and dicyanoquinodimethane, on the optoelectrical properties of four newly developed derivatives of triphenylamine having methoxy and ethynylbenzene groups is investigated. The molecular structure–property relationships are analyzed from the perspective of potential applications of the compounds as non-fullerene absorbers in near-infrared organic photodetectors. The developed molecular design enables to tune the optical band gaps from 1.24 to 2.0 eV, spanning various red and near-infrared regions. Charge-extracting properties are influenced by various energy levels, with ionization potentials ranging from 5.69 to 6.07 eV and electron affinities varying from 4.07 to 4.74 eV. Either hole or electron mobility values estimated by the tools of time-of-flight and charge carrier extraction by linearly increasing voltage are in the wide range of 8 × 10⁻⁶-4.6 × 10⁻⁴ cm² Vs at the electric field of 9.6 × 10⁵ V/cm. The solitary and binary organic photodetectors are fabricated to demonstrate the potential of the compounds for photodetection. The photoresponsivity value of 5.5 × 10⁻³ A/W and shot-noise-limited specific detectivity of 0.93 × 10¹¹ Jones at 850 nm are achieved using the developed non-fullerene low-molar-mass acceptors as red/near-infrared absorbers. The use of hosts with high hole mobility values decreased the rising and falling times of the photo-responses to under 10 μs in binary organic photodetectors.

关键词： 5-HT6R   FAAH   1,3,5-Triazine   Neuroprotection   Selenocompounds   Alzheimer's disease  

摘要：

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  Optimized 1,3,5-triazines as dual 5-HT₆R antagonists and FAAH inhibitors.
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  S- and Se-bioisosteric strategy for enhanced dual-target activity.
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  Broad neuroprotection in SH-SY5Y and HT-22 (Aβ_1-42, Glutamate) cell models.
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  Lead with high brain uptake (Kp = 0.78) and in vivo cognitive rescue.