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关键词： Transition metal hydroxides   2D materials   Molecular dynamics   Elastic constants   Electron localization function   Optical properties   DFT  

摘要：

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  Novel stable metallic 1$\alpha$H and 1$\alpha$BT phases of MoOH/WOH monolayers.
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  1$\alpha$BT possesses a high shear modulus of 356 GPa, larger than steel and aluminum.
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  Anisotropic mechanics; stable to 6%–8% tensile strain.
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  Optical response differs by phase: 1$\alpha$H is in-plane isotropic, while 1$\alpha$BT is in-plane anisotropic.
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  Near-zero-epsilon phenomenon along non-periodic z-direction in both materials.

关键词： Urban microclimate   Data homogenization   Geostatistical interpolation   Satellite–gauge integration   Variogram modeling   Ensemble regression  

摘要：

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  Multi-stage MICE–Random Forest framework reconstructed 50-year urban rainfall records.
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  SNHT homogenization removed shifts from station relocations and instrument changes.
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  DEM and coastal proximity improved external-drift kriging interpolation.
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  Adaptive variogram fitting and grid shifting enhanced interpolation stability.
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  Cross-validation showed high accuracy (R² > 0.97, KGE = 0.90–0.99, NRMSE = 0.05–0.15).

关键词： Single-crystal X-ray diffraction   1,3,4-thiadiazole   Supramolecular architecture   Hirshfeld surface analysis   Density functional theory   Molecular docking   Lanosterol 14-α-demethylase (CYP51)  

摘要： The present study investigates 5-(thiophen-2-yl)-1,3,4-thiadiazol-2-amine using an integrated crystallographic, electronic, and molecular interaction approach. Single-crystal X-ray diffraction reveals an orthorhombic crystal system (Pccn) with two independent molecules (Z′ = 2). Crystal packing is governed by N-H···N and N-H···S hydrogen bonds forming centrosymmetric dimers, supported by π–π interactions and dispersive forces. Hirshfeld surface analysis shows that H···H (22.2%), H···N (26.6%), and H···S (24.1%) contacts dominate the intermolecular interactions. Density Functional Theory calculations indicate a HOMO-LUMO energy gap of 4.22 eV, suggesting moderate chemical hardness and stability. Frontier molecular orbital and electrostatic potential analyses revealed distinct regions of charge distribution, consistent with the observed intermolecular interactions. Molecular docking against lanosterol 14-α-demethylase (CYP51) demonstrates favourable binding (-6.59 kcal mol⁻¹), driven by hydrogen bonding and hydrophobic interactions. These results establish a clear structure-interaction relationship and provide a basis for further exploration of thiadiazole-based systems.

关键词： GNSS-R   Tianmu-1   Antarctica   Surface melting   Slush   Supraglacial lakes  

摘要：

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  First GNSS-R retrieval of Antarctic surface melt.
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  GNSS-R detects supraglacial lakes even under refrozen ice layers.
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  GNSS-R detects severe melt, complementing microwave radiometers.
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  GNSS-R enhances coastal melt mapping, with finer details than 19 GHz radiometers.

关键词： Diaphorase subunit   Direct electron transfer-type bioelectrocatalysis   Flow reactor   Formate dehydrogenase   NADH regenerating system  

摘要： Nicotinamide adenine dinucleotide redox couple (NAD⁺/NADH) plays important roles in vivo as a redox cofactor, making NADH regeneration systems valuable to the biochemical industry. Among various methods, electrochemical NADH regeneration employing direct electron transfer (DET)-type bioelectrocatalysis offers low overpotentials and high specificity without the need for mediators. A recombinant β subunit (diaphorase subunit) of formate dehydrogenase 1 (FoDH1B) from Methylorubrum extorquens AM1 has reportedly shown DET-type activity in NAD⁺/NADH interconversion. In this study, a heterologous expression system for FoDH1B in Escherichia coli (EcFoDH1B) was constructed to improve protein expression efficiency, and its electrochemical properties were elucidated, exhibiting 10-fold higher DET-type activity than that expressed in M. extorquens AM1. In addition, appropriate conditions for the DET-type reaction were investigated. Furthermore, a bioelectrochemical NADH regeneration flow reactor was constructed using an EcFoDH1B-modified carbon felt electrode, achieving a turnover frequency of 10,000 h⁻¹ and a Faradaic efficiency over 90% at a low overpotential (0.10 V).

关键词： Iron   Nitroxyl   Cluster   TEMPO   Oxide  

摘要： In attempts to generate complexes containing both nitroxyl and nitroxide ligands (TEMPO(0/-) or ABNO(0/- metathetical methods were employed with MnBr2(THF)2 and various iron halides. While eta 2-and eta 1-TEMPO (or ABNO) were found to be the dominant binding motifs, deoxygenation proved to be a common path. A successful synthesis of eta 2-& micro;-O,N-TEMPO)2Na}2Mn (1) was realized, and the structure of eta 2-& micro;-O,N-TEMPO)2Na (TEMPO TEMPO)2Fe (2) can be rationalized as having a nitroxyl bound to Na cation, in an Fe(III) complex whose total spin of S = 2 reflects an S = 5/2 core antiferromagnetically coupled to the nitroxyl. In one instance, the products of deoxygenation were contained in a diiron product TMP)(TEMPO)5(& micro;-O)Fe2Li2 (5, TMP = tetramethylpiperidide). In other cases, unprecedented aggregates formed as tentative formulations suggest they contain "[(TMP)6Fe(& micro;3-O)]6" (3) and "{(TEMPO)2Na}4Fe6(& micro;3-O)4(& micro;4-O)2(TEMPO)2}" (4). [Na(ABNO)]6(THF)4 (NaABNO) was crystallographically characterized as a pseudo hexamer of stacked cubes. Metathetic utilization of NaABNO afforded (ABNO)6(& micro;-O)Fe2Na2 (7 and the ABN (9-azyl-bicyclo[3.3.1]nonane) unit coproduced was tentatively identified in the byproduct (eta 2-ABNO)2(ABNO)(ABN)Fe (6). While the goal of homoleptic nitroxyl/ nitroxide complexes was unrealized, clearly these reagents are effective means of producing oxidic aggregates.

关键词： 1-Haloalkyne   C(sp)-Cl bond activation   Carbyne   Rhenium  

摘要： 1-Haloalkynes or alkynyl halides (X-C ≡ C-R) are valuable substrates for organic and organometallic syntheses. The formation of σ-acetylene-metal complexes from C(sp)-X bond activations have been demonstrated on Ni, Pt, Ir, Rh, Pd, and Au metals, which are the key intermediates of many catalytic reactions. In this work, we report the first examples of C(sp)-X bond activation on Re center, generating novel Re(VI) carbyne complexes.

关键词： Glutaredoxin 1   Renal cell carcinoma   Sorafenib resistance   Ferroptosis   Bioinformatics  

摘要： Sorafenib resistance has limited the therapeutic efficacy in advanced renal cell carcinoma (RCC). Glutaredoxin 1 (GRX1, also known as GLRX), a redox-regulating oxidoreductase belonging to the thioredoxin superfamily, may mediate this resistance through ferroptosis suppression, but the underlying mechanisms remain incompletely understood.

关键词： Fusarium sp. YIM F04813 (Nectriaceae)   Cassia obtusifolia (Fabaceae)   Antimicrobial activity   Microbial biotransformation  

摘要：

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  Three undescribed 9-amino-1,10-anthracenedione derivatives were isolated.
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  Their complete NMR data were provided for the first time.
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  The single-crystal X-ray analysis definitively confirmed the structure.
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  Cassiaobtusin C displayed potent in vitro antibacterial activity against the drug-resistant pathogens MRSA and VRE.

关键词： HIV   Hepatitis B virus   Hepacivirus   Polymerase chain reaction   Interassay   Agreement  

摘要：

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  Quantification of HBV DNA, HIV and HCV RNA allows monitoring of disease progression.
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  We assessed agreement between Xpert and cobas HIV-1, HBV and HCV viral load assays.
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  Samples were analyzed prospectively with both GeneXpert and cobas 6800 PCR systems.
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  A large majority of samples (96%) were within 95% limits of agreement.
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  We noted interchangeable viral load between Xpert and cobas HIV-1, HBV and HCV assays.