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关键词： Morpholine-appended 1-8-naphthalimide   DNA binding   Molecular Docking   Molecular Dynamics   Cytotoxicity  

摘要：

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  Design and characterized new morpholine appended-1,8-naphthalimide compounds.
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  DNA Binding Studies and Molecular Docking.
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  Molecular simulation studies using global structural stability (RMSD); local flexibility and residue fluctuations (RMSF); compactness and structural Integrity (radius of gyration); solvent accessibility analysis (SASA).
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  In vitro Cytotoxicity against human cell lines.

关键词： Copper   Alkaline corrosion   Inhibitor   Modelling studies   Interfaces  

摘要：

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  Realistic copper surface models were constructed based on XPS results.
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  Surface oxygen species significantly influence inhibitor’s adsorption behavior.
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  Deprotonation enhances the adsorption strength of thiol group on copper.
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  Optimized modeling improves agreement between theory and experiment.

摘要： Symmetric and asymmetric D-A D′ derivatives based on the benzo[1,2-d:4,5-d']bis([1,2,3]thiadiazole) moiety with different donor groups were synthesized. Symmetric dyes were prepared from benzo[1,2-d:4,5-d']bis([1,2,3]thiadiazole) by palladium catalyzed C H (het)arylation reaction. Asymmetric molecules were synthesized from 4-bromobenzo[1,2-d:4,5-d']bis([1,2,3]thiadiazole) by two consecutive cross-coupling reactions: direct C H (het)arylation and Suzuki-Miyaura reaction. Symmetric molecules were shown to exhibit higher emission quantum yields (up to 86%) compared to their asymmetric counterparts due to dual excitation pathways. Time-resolved fluorescence studies revealed two emitting excited states for symmetric 4,8-di(thiophen-2-yl)benzo[1,2-d:4,5-d']bis([1,2,3]thiadiazole): intramolecular charge transfer and locally excited states. The photoluminescence efficiency of symmetric dyes exhibits a weak dependence on the solvent nature, maintaining high values in both polar and low-polar environments. The obtained data correlate well with the results of quantum chemical calculations. Thus, symmetric D-A-D molecules based on [benzo[1,2-d:4,5-d']bis([1,2,3]thiadiazole) may be useful in the design of promising highly luminescent materials.

关键词： Heteroaromatic compounds   Chromophores   Fluorophores   Photophysical properties   Materials science  

摘要：

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  An approach was developed towards organic small-molecule fluorophores.
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  Aromatic bis-olefins were obtained in good overall yields.
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  Photophysical properties of bis-olefins were investigated.
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  Electrochemical gap of aromatic bis-olefins does not exceed 2.65 eV.
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  Simulations accurately replicate photophysical experimental results.

关键词： TEMPO redox mediator   Oxygen vacancies   Rechargeable Mg–O2 batteries   Quasi-solid-state   Overpotential  

摘要：

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  Interfacial TEMPO/ionic-liquid mediation lowers Mg–O₂ charge polarization.
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  Cathode-confined 0.75 M TEMPO/IL gives ∼0.77 V terminal overpotential.
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  The optimized cell sustains 49 discharge–charge cycles at 100 mA g⁻¹.
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  XPS/XANES reveal MgO-dominated products with altered interfacial chemistry.
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  Defect-state modeling rationalizes TEMPO⁺-assisted MgO oxidation.

关键词： Magnetic fuel treatment   Jet A-1   Swirl combustor   OH* chemiluminescence   LIIsoot diagnostics   Emissions  

摘要： Magnetic fuel treatment has been proposed as a low-cost and additive-free technique for improving combustion and reducing emissions. However, its effects on aviation fuels, particularly Jet A-1 under swirl-stabilized combustion conditions, remain insufficiently understood. This study experimentally investigates the influence of magnetic fuel treatment on the combustion and emission characteristics of Jet A-1 in an atmospheric swirl combustor. Jet A-1 was treated using a 7,000 Gauss magnetic field, and its fuel-property changes were evaluated through viscosity measurements and FTIR absorption analysis using n-hexane as a simple alkane model compound. Combustion experiments were conducted using a non-swirling bluff-body configuration (S = 0) and an axial swirler (S = 0.82) over different equivalence ratios. OH* chemiluminescence imaging, laser-induced incandescence (LII), and FTIR exhaust-gas analysis were employed to characterize the reaction zone, soot distribution, and gaseous emissions. The results showed that magnetic treatment temporarily reduced the dynamic viscosity of Jet A-1 by approximately 2.7%, while the FTIR spectra of n-hexane indicated changes in the absorption intensities of CH₂ and CH₃ vibration modes after magnetic exposure. These results suggest possible short-term changes in bulk fuel properties and molecular-level behavior, although they should be regarded as qualitative indications rather than direct evidence of Jet A-1 combustion mechanisms. For the combustion results, the magnetically treated Jet A-1 generally exhibited stronger OH* chemiluminescence, shorter lift-off lengths, and lower LII soot intensities than the untreated fuel. In the emission analysis, CO emissions were reduced by up to 34.5% for the S0 configuration and 11.1% for the S45 configuration at ER = 1.4 after magnetic treatment. The HC emission of S0_UM was approximately 13% lower than that of S0_NM on average, and the N₂O emission decreased by

关键词： Quasi-solid-state sodium metal batteries   In situ polymerized composite electrolyte   Multi-channel ion transport pathways   Stable electrode/electrolyte interface   Fire safety  

摘要：

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  The o-UiO-66-F₄ endowed with coordinatively unsaturated Zr⁴⁺ sites, promotes the ring-opening polymerization of DOL.
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  UFQSE induces NaF-rich SEI, its Na⁺ channels and TFSI⁻-anchoring sites suppress dendrites and reduce interfacial resistance.
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  Lewis acid–base interactions weaken Na⁺ coordination; UFQSE enables flame retardancy alongside high ionic conductivity.

关键词： Biomedical   DFT   Simulation   Vibration   Docking   Optimization   Anti-cancer  

摘要：

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  DHCD crystal structure confirmed by single-crystal XRD in orthorhombic system.
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  NBO and DFT analyses reveal π–π* delocalization and strong hydrogen bonding.
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  Hirshfeld analysis shows dominant N–H···O and van der Waals intermolecular contacts.
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  HOMO–LUMO gap (4.07 eV) indicates electronic stability and reactive potential.
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  Docking and MD simulations confirm stable binding with target protein 6VHG.

关键词： Electrocatalytic urea synthesis   Cu-based single-atom alloy   CN coupling mechanism   Density functional theory  

摘要： Electrocatalytic urea synthesis provides a promising alternative to conventional energy-intensive industrial processes, yet its progress remains largely limited by the unclear C N coupling mechanism and insufficient catalyst regulation strategies. Using density functional theory calculations, we screened a series of Cu-based single-atom alloys and identified the Zn₁Cu(1 1 1) system as a promising candidate owing to its thermodynamic stability, favorable *CO adsorption behavior, and accessible first C N coupling kinetics. Electronic structure analyses reveal that Zn incorporation promotes its surrounding electron accumulation toward the adjacent Cu sites, thereby optimizing the adsorption of CO/NO-derived intermediates and then facilitating key C N coupling steps. Subsequently, the most favorable reduction pathways were identified by evaluating the stepwise competition among C N coupling, *CO protonation, and the protonation of N-containing intermediates. Compared with pristine Cu(1 1 1), Zn₁Cu(1 1 1) lowers the maximum kinetic barrier from 1.02 eV to 0.85 eV toward urea formation at -0.35 V vs. RHE. More importantly, this study provides atomic-level insight into Cu-based single-atom alloys for electrocatalytic C N coupling and establishes a systematic theoretical workflow for other C N coupling reactions.

关键词： Copper(II) complexes   1,10-phenanthroline   Adenine   Mixed-ligand   Antibacterial activity molecular docking   DFT  

摘要：

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  Novel mixed-ligand Cu(II) complexes incorporating 1,10-phenanthroline and adenine were successfully synthesized and structurally characterized with square pyramidal geometry.
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  Mixed-ligand complexes exhibited significantly enhanced antibacterial activity compared to free ligands and standard antibiotics, particularly against Gram-negative bacteria.
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  The perchlorate-containing complex showed the highest antibacterial efficacy, suggesting a crucial role of counter ions in modulating biological activity.
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  DFT calculations revealed a substantial decrease in HOMO–LUMO energy gap upon complex formation, indicating increased chemical reactivity and electrophilicity.
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  Molecular docking studies demonstrated strong binding affinities of Cu(II) complexes toward key bacterial enzymes, supported by diverse non-covalent interactions.