Dicyanoisophorone NIR probe for high-performance recognition of Zn²⁺ and Cd²⁺: Spectroscopic features, DFT analysis, and practical applications

Physical properties of Cu2CoSnS4 thin films: Combined experimental characterization and GGA+U DFT analysis

Pyridazine- and triazine–acetophenone derivatives: synthesis, crystal structure, Hirshfeld surface, DFT analysis, and multitarget docking against DPP-4/CYP7A1/GSK-3β

Synthesis, characterization, and DFT analysis of a brushite/PEG6000 composite for Pb(II) adsorption from aqueous solutions

Synthesis, In-vitro and In-silico studies of ether linked polyhydroquinoline derivatives for the management of diabetes mellitus.

Synthesis, DFT analysis, and photodetector performance of nanospindle-like structured thin films of a chloronitrophenyltriazolopyrimidine derivative

The role of Zr and ZrO2 in promoting hydrogen storage on Mg Al alloys: A DFT analysis

Hecogenin derivative as an anti-breast cancer agent: Mechanistic insights from multi-computational analysis.

Computational identification of marine microalgal metabolites as human voltage-dependent anion channel 1 modulators: Virtual screening, DFT analysis, molecular dynamics simulation, and machine learning-supported cheminformatic validation

Integrated DFT and SCAPS-1D analysis of Tl2AgAsX6 (X = Cl, I) double perovskites for advanced energy-harvesting devices

Lewis acid catalysis plays a central role in controlling the reactivity and selectivity of pericyclic reactions by polarizing the reacting fragments and stabilizing the corresponding transition states. In this work, the endo reaction pathway is examined in the absence of catalysis and in the presence of the Lewis acids BF3 and AlCl3 to clarify how differences in Lewis acidity translate into changes in transition-state structure and electronic organization. Emphasis is placed on identifying the origin of catalytic enhancement and stereochemical effects through a combined topological and spectroscopic analysis of the transition states, providing a consistent mechanistic picture based on electron density redistribution and noncovalent interactions. All stationary points were located using density functional theory, and transition states were confirmed by frequency and intrinsic reaction coordinate calculations. Infrared spectra were obtained directly from harmonic frequency analyses and used to assess changes in carbonyl activation upon Lewis acid coordination. The electronic structure of the transition states was further analyzed using the quantum theory of atoms in molecules (QTAIM) to characterize bond critical points associated with forming bonds and Lewis acid-substrate interactions. Noncovalent interaction (NCI) analysis, combining reduced density gradient scatter plots and real‑space isosurfaces, was employed to visualize and compare weak stabilizing interactions across uncatalyzed and catalyzed systems. Together, these complementary methods provide a unified description of transition‑state polarization and catalytic effects.

Secure dissemination of high-resolution satellite imagery remains challenging because many image-tailored ciphers either (i) emphasize permutation-heavy designs without sufficiently strong, plaintext-adaptive nonlinearity, or (ii) provide strong security metrics but fall short on scalable, near-real-time performance and robustness assessment under realistic channel impairments. To address these gaps, this work proposes a three-stage chaos-chess hybrid encryption pipeline for color satellite images that couples fractional-order hyperchaotic key generation with lightweight algebraic mixing, dynamic substitution, and structured bit-level diffusion. First, multiple images are optionally augmented and each RGB channel is partitioned into [Formula: see text] pixel matrices that are mixed via invertible matrices derived from a 6D fractional-order hyperchaotic Vaidyanathan system, providing efficient confusion suitable for parallelization. Second, plaintext-sensitive S-boxes are constructed online from a 4D fractional-order hyperchaotic system and applied per channel to enhance nonlinearity and satisfy stringent criteria (NL [Formula: see text], SAC [Formula: see text], low LAP and DAP). Third, the resulting bit-streams are diffused by traversing [Formula: see text] blocks using Knight's Tour paths and XORing with 4D hyperchaotic key-streams to amplify avalanche propagation. Experiments on satellite and natural images demonstrate high ciphertext randomness (entropy [Formula: see text]), strong differential resistance (NPCR [Formula: see text], UACI [Formula: see text]), near-zero adjacent-pixel correlation (PCC [Formula: see text]), and a large key space ([Formula: see text]), while measured runtimes indicate suitability for real-time or near-real-time operation. Noise-like ciphertexts and lossless recovery are verified via visual, histogram, and DFT analyses, and robustness under occlusion and noise attacks (salt-and-pepper, Gaussian) is evidenced. The resulting modular design provides a scalable pathway for protecting remote sensing data and supports future integration with ROI-aware processing and hardware acceleration.

The persistence of pharmaceutical residues in aquatic systems necessitates the development of robust and recyclable adsorbents for trace-level contaminant removal. In this work, a Zn(II)-based mixed-linker coordination polymer, [Zn(Phen)(5-NIP)]ₙ (Phen = 1,10-phenanthroline; 5-NIP = 5-nitroisophthalate) (Zn-CP), was synthesized via a solvothermal method and evaluated for the adsorption of the antibiotic Trimethoprim (TMP) from aqueous media. Structural characterization by single-crystal X-ray diffraction revealed a one-dimensional zigzag chain architecture featuring periodically exposed aromatic and carboxylate moieties that provide accessible adsorption sites. Batch adsorption experiments quantified by UHPLC-MS/MS demonstrated high TMP removal efficiency (up to ~ 97%) at trace concentrations under optimized conditions. Adsorption kinetics were reasonably described by both pseudo-first-order and pseudo-second-order models, with the pseudo-first-order model giving a slightly better empirical fit, while nonlinear isotherm analysis showed that both Langmuir and Freundlich models described the equilibrium data well, with Freundlich giving a marginally better fit and the Langmuir model providing a model-estimated apparent capacity of 84.27 µg g-1, suggesting suitability for low-concentration pharmaceutical remediation rather than high-load adsorption applications. Thermodynamic analysis indicated a spontaneous and predominantly physisorption-driven interaction. The material exhibited excellent chemical stability and retained its adsorption performance over 10 regeneration cycles, retained 97.4% of its initial adsorption capacity, and showed a mass recovery of 96.5%. FTIR, XPS, and DFT analyses suggest that hydrogen bonding and π-π interactions between TMP and the exposed functional groups of Zn-CP govern the adsorption mechanism. This study highlights the potential of structurally robust mixed-linker coordination polymers as recyclable adsorbents for trace-level and environmentally relevant pharmaceutical polishing/remediation in aqueous systems.

Viologen-based chromic materials are of considerable interest because their radical-mediated optical responses are highly sensitive to molecular and supramolecular environments. Herein, a viologen-derived ligand, H2bccd [H2bccd = 1,1'-bis((2'-carboxybiphenyl-4-yl)methyl)-4,4'-bipyridinium dichloride], was used to construct three closely related crystalline solids, Bcbbd (1), HBcbbd·Cl·2H2O (2), and HBcbbd·I (3), under hydrothermal conditions, enabling a systematic investigation of how deprotonation degree, counterion identity, and packing mode regulate chromic behavior. Structural analyses show that 1 is a fully dechlorinated and doubly deprotonated species with a highly symmetric packing motif, whereas 2 and 3 are monodeprotonated structures with similar chain-like stacking but different counterion/guest environments. These structural variations lead to markedly different stimulus-responsive properties. Compound 2 exhibits rapid photochromism from colorless to cyan under UV irradiation, while 1 and 3 display obvious thermochromism. All three compounds show electrochromic activity, and 2 further exhibits dual electrochromism arising from stepwise redox processes. Combined crystallographic, spectroscopic, PXRD, EPR, and DFT analyses suggest that the distinct chromic behaviors originate from differences in donor-to-viologen electron transfer, halide-assisted through-space interactions, and crystal-packing-mediated radical stabilization. This work provides a useful model for understanding structure-regulated chromism in viologen-based solids.

Cancer is an ongoing severe health complication and public health concern. Efforts have been made to overcome this; however, the emergence of multidrug resistance (MDR) remains a major hurdle for available therapies, limiting their effectiveness. Therefore, in this study, an AI-integrated computational framework was employed to identify a promising compound from Camellia sinensis targeting P-glycoprotein and enhance its binding affinity based on dynamic insights. Camellia sinensis, also known as green tea, is one of the well-known plants for its anticancer properties. A total of 209 compounds from Camellia sinensis were curated and screened, of which 32 compounds were prioritized based on the drug-likeness screening and selected for molecular docking analysis. Among the screened compounds, quercetin exhibited the highest docking score toward P-glycoprotein, with a docking score of - 7.751kcal/mol. Subsequently, quercetin was further optimized and enhanced through the AI-based approach, resulting in five derivatives, among which Q5 was found to be most suitable and had the enhanced docking score compared to the parent compound, i.e., - 7.832kcal/mol. The ADME analysis of both compounds was performed, and the AI-derived lead showed more promising drug-like properties than quercetin. Additionally, the molecular dynamics simulation was performed for 500ns, along with post-simulation analysis, including RMSD, RMSF, PCA, and MMGBSA. The analysis demonstrated the minimal RMSD fluctuations and maintained conformational integrity, along with retention of binding stability with a moderate redistribution throughout the simulation period, showing the complex's reliable stability. Additionally, the DFT analysis was accomplished to examine the electronic properties of the AI-derived lead (Q5). Collectively, based on the computational analysis, the study demonstrates that the AI-enhanced quercetin derivative, Q5, is promising and can serve as a potential lead compound. However, the experimental evaluation is required to ensure the efficacy and safety of the AI-enhanced lead.

Nickel-based layered materials have attracted considerable attention due to their high efficiency in ozone decomposition and related advantages. Despite unclear ozone decomposition mechanisms, this study synthesized nickel hydroxide to systematically investigate their catalytic performance and structural evolution, aiming to elucidate the critical relationship between the catalyst's crystalline structure and its activity. The results indicate that Ni(OH)2 transforms into NiOOH during ozone decomposition, with catalytic activity determined by the crystalline phase of the resultant NiOOH species. Ni(OH)2 enriched with hydroxyl groups tends to experience deep oxidation, yielding γ-NiOOH characterized by an expanded interlayer spacing. This phase exhibits superior ozone decomposition efficiency, sustaining an ozone conversion rate exceeding 93% under conditions of 80% relative humidity and a space velocity of 840 L·g-1·h-1. Conversely, catalysts that form β-NiOOH demonstrate lower activity. DFT calculations confirm that γ-NiOOH significantly lowers the energy barrier for ozone decomposition. The surface oxygen sites of γ-NiOOH facilitate rapid desorption of oxygen intermediates, effectively mitigating catalyst deactivation. Moreover, DFT analyses indicate that γ-NiOOH possesses a more favorable ozone decomposition mechanism relative to β-NiOOH. This study elucidates the dynamic transformation mechanism of layered nickel hydroxide catalysts during ozone decomposition and underscores the pivotal role of γ-NiOOH in this process.

We report a novel synthetic route to access N-aryl-4-amino-quinolinium salts via a stereoretentive SNAr-type reaction of amines with atropisomeric N-arylquinolin-4-ones, by in situ formation of the corresponding chloroquinolinium chloride salt. Investigation into the properties of the chiral salts was carried out using x-ray crystallography, DFT analysis, cyclic voltammetry and UV-vis spectroscopy. They were revealed to possess high rotational barriers (with lifetimes of millennia), new photophysical properties and low oxidation potentials. A neutral axially chiral quinolinimine could be obtained by a simple deprotonation of the quinolinium salt.

The practical application of two-dimensional MXenes in the field of piezoelectric catalytic antifouling is hindered by their inherent instability and insufficient active sites. To address this, we report a strategy for functionalizing Ti3C2 MXene via in situ alkaline oxidation, specifically by reconfiguring the surface termination groups and terminating the MXene surface with TiO2, to construct a heterostructure Ti3C2 MXene/TiO2 piezocatalyst. This approach not only stabilized the MXene structure but also significantly enhanced its piezocatalytic activity. The uniform growth of TiO2 nanowires on MXene layers, as confirmed by SEM and XRD, created a tightly coupled 1D/2D heterointerface. The optimized heterojunction exhibits excellent piezoelectric catalytic antibacterial efficiency under dark conditions, achieving antibacterial rates of 95.94% (Escherichia coli), 96.83% (Pseudomonas aeruginosa), and 78.2% (Staphylococcus aureus). It also demonstrates a high transient current density (21.89 μA cm-2) and outstanding cycling stability (the performance degradation was less than 7% even after 5 cycles). Combined experimental and DFT analyses reveal that the built-in electric field and work function difference at the heterojunction interface efficiently drive the charge separation and transfer, with ˙O2- and ˙OH being the primary reactive species. This work demonstrates a viable route for the performance enhancement and functional expansion of MXene, providing an effective reference for its application in mechanically driven antifouling technologies.

We installed molecular CO2 reduction (CO2R) catalysts directly onto Si (photo)electrodes. The highly reactive M(5-azido-1,10-phenanthroline)(CO)3X (where M = Mn or Re, X = Br or Cl) complexes readily bubbled when dissolved in polar organic solvents, in both the presence and absence of an ultraviolet light source. When placed on hydrogen-terminated Si (H-Si) and native silicon oxide (SiOx), similar amounts of the complex were attached to the surface under illumination (367 nm, 50-200 mW/cm2) or in the dark. Surprisingly, these films revealed submonolayer coverages instead of the multilayered structures we expected. DFT analyses support monolayer formation, showing that the triplet-state nitrene of the complex is more energetically favorable than the singlet state. Using controlled-potential electrolysis experiments, we showed that Re- and Mn-containing films on pSi photoelectrodes generated small amounts of CO when exposed to 1 atm of CO2 and 1 sun illumination. These amounts of CO were an order of magnitude greater than control surfaces, producing 5.59 × 10-7 mol CO/h for Re(az-phen) and 7.83 × 10-7 mol CO/h for Mn(az-phen) films. Much of the charge passed at the pSi electrodes was consumed by the competing hydrogen evolution reaction, which we attribute to the low molecular coverage and the presence of native oxide on the electrode surface after attachment. This work demonstrates the feasibility of reacting azide-containing ligands with Si surfaces. Still, it highlights the need for alternative ligand structures and reaction conditions to form multilayer films.

In this study, we report the design of a bioinspired synaptic potentiometric NO2 sensor based on a WSe2/polypyrrole (PPy) nanocomposite, synthesized via a facile liquid-phase exfoliation coupled with an in situ oxidation polymerization process. The resulting core-shell heterostructure exhibits dynamic charge transfer and plasticity behavior, mimicking biological synaptic functions such as potentiation and depression under repetitive gas stimuli. The optimized WSe2/PPy (1:1) device displayed an excellent synaptic sensing response of 7.33 at 100 ppb NO2, with ultrafast response (19 s), recovery (249 s), and an ultralow detection limit of 8.74 ppb at room temperature achieved without any post-annealing treatment. The synergistic interaction between defect-rich WSe2 and nitrogen-active PPy sites enhanced selective NO2 adsorption, while DFT analysis confirmed substantial interfacial charge redistribution and band modulation. Moreover, neural network-assisted learning accurately reproduced and predicted synaptic response patterns (R2 > 0.99), validating the sensor's adaptive recognition behavior. This work demonstrates a hybrid material platform bridging neuromorphic sensing and gas detection, opening pathways toward self-learning, low-power synaptic gas sensors for next-generation environmental and health-monitoring systems. The synergistic effects lead to improved sensitivity and rapid response, highlighting its potential for advanced gas sensing applications.