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关键词： 2D van der Waals dielectrics   Interpretable machine learning   High-throughput materials screening   Sub-1 nm EOT   Gate leakage current   Band alignment  

摘要： Two-dimensional (2D) van der Waals (vdW) dielectrics are promising for ultrascaled 2D electronics because their dangling-bond-free surfaces can suppress interfacial disorder and leakage in ultrathin gate stacks, yet experimentally validated candidates remain scarce and exhaustive first-principles screening is prohibitively expensive. Here, an interpretable machine-learning framework is developed to predict and screen the out-of-plane ionic (ε_ion,⊥) and electronic dielectric (ε_ele,⊥) components of 2D materials from multi-source compositional, structural, and physical descriptors. Different from prior studies that mainly focus on dielectric-property prediction or first-principles screening alone, this work establishes a unified discovery-to-validation pipeline that connects interpretable ML prediction with EOT-dependent leakage evaluation and interfacial feasibility analysis. After correlation filtering and recursive feature elimination, XGBoost delivers the best performance, achieving R² = 0.78 for ε_ion,⊥ and R² = 0.86 for ε_ele,⊥. SHAP analysis uncovers physically consistent trends, with periodic-row disparity promoting ionic polarization and bandgap dominating electronic screening. High-throughput inference on 216 previously unexplored vdW monolayers identifies 45 gate-dielectric candidates satisfying E_g > 3 eV and 3 < ε_r,⊥ < 10. First-principles calculations validate wide bandgaps, dielectric anisotropy, and favorable band offsets with common 2D channels. Leakage modeling versus equivalent oxide thickness further indicates sub-1 nm EOT downscaling under logic-relevant constraints and, in selected channel–polarity combinations, near-DRAM leakage levels at EOT = 0.5–1.0 nm. By linking out-of-plane dielectric response, band offsets, and tunneling effective mass, this framework provides a device-oriented design rule that goe

关键词： Game theory   Multiagent systems   Nash equilibrium   Zero-sum   Online optimization  

摘要：

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  We prove alternating gradient descent (AGD) achieves $O(1/T)$ time-average.
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  We introduce a multiagent generalization of AGD and extend our optimization guarantees to network zero-sum games.
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  We introduce a multiagent version of AGD and extend our guarantees to network games.
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  Our method allows learning rates 4x larger than optimistic gradient descent (OGD).
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  With these rates, AGD outperforms OGD by a factor of $\approx$ 3.602 in the 2-agent setting.
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  We extend our results to a new generalization of non-zero-sum games.

关键词： 5H-imidazo[2,1-b]thiazin-5-one   Microwave-assisted organic synthesis (MAOS)   Photophysical   Fluorescence   Quantum yield   Cytotoxic  

摘要：

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  A green protocol for the synthesis of 27 novel 2-substituted 5H-imidazo[2,1-b][1,3]thiazin-5-one 20a-z and 20aa scaffold as cytotoxic agents, has been developed.
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  Several derivatives exhibited moderate to high fluorescence quantum yields (Φ_F = 5–23%) relative to quinine sulphate with 20b exhibiting the highest quantum yield (Φ_F = 23%).
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  The in vitro cytotoxicity activities of 20a-z and 20aa showed several potent analogues.
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  In silico studies, including molecular docking, molecular dynamics (MD) simulations, ADMET and density functional theory (DFT) studies were performed to validate the wet results.

关键词： Molecular beam epitaxy   Growth   In situ   Surfactant   Dilute nitride   Antimony   Solar cells  

摘要： We investigate the molecular epitaxy growth mechanisms of [0.5–1] $\mathrm{\mu }$m-thick 1 eV-bandgap GaInAsNSb layers lattice-matched to GaAs. A combination of in situ growth monitoring and ex situ measurement techniques was used to optimize the growth conditions in order to achieve the best structural and optoelectronic properties. We demonstrate that, while catastrophic growth breakdown occurs at elevated indium concentrations and growth temperatures, this effect can be effectively suppressed by the surfactant effect of antimony. We show that an informed choice of the substrate temperature during growth can lead to an increased photoluminescence intensity of thick 1 eV GaInAsNSb epilayers by more than one order of magnitude. This work provides new insight into the growth mechanisms of dilute nitride-antimonide alloys and offers practical guidelines for improving the material quality required for high-performance $\sim$1-eV absorbers in next-generation multi-junction solar cells.

关键词： Benzofuran   1,3,4-oxadiazoles   BRD4 inhibitors   Docking study   Anti-diabetic  

摘要：

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  Synthesis of a new range of benzofuran-7-carbohydrazides and benzofuran-7-yl-1,3,4-oxadiazoles are presented.
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  The cytotoxicity potentials of the targeted compounds are examined.
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  The BRD4 inhibitory activities of the targeted compounds are examined using TR-FRET assay.
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  Molecular docking analyses further supported the BRD4 inhibitory potential of targeted compounds.
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  The synthesized compounds were evaluated for their antidiabetic potential through α-glucosidase and α-amylase inhibition assays.

关键词： Isatin derivatives   XRD   Hirshfeld surface analysis   PIXEL energy decomposition   QTAIM and NCI analysis   Molecular docking and ADMET  

摘要：

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  Novel N-alkyl isatins: Methisazone analogs for poxvirus therapy.
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  Crystal structures reveal dispersion-driven supramolecular networks.
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  PIXEL/QTAIM/NCI quantify π···π -stacking and C–H^…O bond energetics.
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  Superior docking to vaccinia TMPK vs M^pro validates dual targeting.
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  Drug-like ADMET supports translation of the isatin pharmacophore.

关键词： Structure-guided design   Coronaviral protease inhibitors   1,3,2-oxazaphospholidin-3-one   MERS-CoV   SARS-CoV-2   CC50   50% cytotoxic concentration in cell-based assays   CPE   cytopathic effects   DAAs   direct-acting antivirals   DMSO   dimethyl sulfoxide   DMP   Dess-Martin periodinane   DSC   N,N′-disuccinimidyl carbonate   DTT   dithiothreitol   EC50   the 50% effective concentration in cell culture   GESAMT   general efficient structural alignment of macromolecular targets   IC50   the 50% inhibitory concentration in the enzyme assay   TCID50   the 50% tissue culture infectious dose   TEA   Triethyl amine   XDS   X-ray detector software  

摘要：

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  This discovery of a new class of broad-spectrum inhibitors of coronavirus 3CLpro.
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  The inhibitors contain a 1,3,2-oxazaphospholidin-3-one scaffold.
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  Inhibitors 1 and 2 have EC₅₀ values of 60 and 50 nM against SARS-CoV-2 3CLpro.
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  Inhibitors 1 and 2 have IC₅₀ values of 120 nM and 90 nM against MERS-CoV 3CLpro.
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  Inhibitors 1 has IC₅₀ values of 5.23 nM against recombinant human cathepsin L.
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  High resolution cocrystal structures showed binding between inhibitors and 3CLpro.

关键词： Pyrazolo[1,5-a]pyridine derivatives   2-Phenoxy-N-arylacetamide   Antibacterial activity   Molecular docking   DNA-binding and ADMET profiling  

摘要：

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  A new series of 2-phenoxy-N-arylacetamide–pyrazolo[1,5-a]pyridine hybrids was synthesized through both multicomponent and stepwise strategies.
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  All synthesized compounds were fully characterized using IR, NMR, MS, and elemental analyses.
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  The hybrids exhibited selective antibacterial activity against Gram-positive bacteria, especially Staphylococcus aureus and Bacillus subtilis, with compounds 7b and 7f emerging as the most potent candidates likely due to favorable electronic and lipophilic substitution patterns.
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  Molecular docking studies revealed strong multi-target interactions, particularly with MurA, DNA gyrase B, and PBP1b, supporting a plausible multi-target antibacterial mechanism.
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  DNA-binding and in silico ADMET studies indicated moderate non-intercalative interaction with CT-DNA and favorable drug-like properties.

关键词： Mcl-1 inhibitors   Sulfonimide scaffold   Venetoclax-resistant   Antitumor activity   Drug-likeness optimization   Mcl-1   Myeloid cell leukemia 1   Molm-13_VenR   Venetoclax-resistant Molm-13 cells   MM   multiple myeloma   CML   chronic myeloid leukemia   ALL   acute lymphoblastic leukemia   AML   acute myeloid leukemia   FP   fluorescence polarization   SAR   structure-activity relationship   PIDA   (diacetoxyiodo)benzene   DCM   dichloromethane   MeOH   methanol   rt   room temperature   NaOH   sodium hydroxide   TEA   triethylamine   Cs2CO3   cesium carbonate   CTL assay   CellTiter-Lumi™ Luminescent Cell Viability assay   ITC   Isothermal titration calorimetry   BLI   biolayer interferometry   Co-IP   Co-immunoprecipitation   PARP   poly ADP-ribose polymerase   WB   western blot   PAMPA   parallel artificial membrane permeability assay   SIF   simulated intestinal fluid   SGF   simulated gastric fluid   PK   pharmacokinetic   SD rats   Sprague–Dawley rats   HR-MDS   high-risk myelodysplastic syndromes  

摘要：

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  A series of novel Mcl-1 inhibitors were designed and synthesized.
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  52 showed strong Mcl-1 binding affinity over other Bcl-2 family members.
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  52 showed potential to overcome Venetoclax resistance.
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  52 activated apoptosis in an Mcl-1-dependent manner with low cardiotoxicity.
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  52 possessed favorable druglike properties and oral bioavailability.

关键词： Co/Zr doping   NaNi1/3Fe1/3Mn1/3O2   High-voltage   Structural stability   Sodium-ion batteries  

摘要：

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  Co/Zr doping enlarges Na-layer spacing to optimize lattice structure.
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  The high-voltage O3 → P3 phase transition is suppressed.
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  Co/Zr-doped NFM cathodes exhibit good high-rate performance and air stability.
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  CoZr-NFM||hard carbon full cells deliver high reversible capacity.