Large language models (LLMs) have demonstrated remarkable reasoning capabilities across various natural language tasks. However, comparable breakthroughs in scientific discovery remain limited, as understanding complex chemical and physical phenomena demands multidimensional representations that extend far beyond language alone. Transition metal complexes (TMCs) are a well-recognized paradigm, essential for the development of catalysts and functional materials. The exploration of their vast and intricate design space, characterized by diverse coordination geometries and topological structures, poses significant challenges within language-based representations interpretable by LLMs. To address this limitation, we introduce 3DTMC-LLM, the first multimodal LLM designed specifically for TMCs. 3DTMC-LLM achieves efficient alignment of structural and textual spaces through a pretrained 3D encoder trained on 12 million TMCs, combined with a lightweight single-token projection layer. In downstream tasks, including knowledge/description generation, property prediction, and the more challenging reactivity modeling, 3DTMC-LLM was benchmarked against state-of-the-art closed-source LLMs (e.g., GPT-5.2) as well as domain-specific machine learning models. It achieved competitive or improved performance on several tasks, particularly those with strong three-dimensional dependencies. This framework highlights the potential of multimodal approaches to accelerate research in TMCs and suggests broader opportunities for advancing the development of the general-purpose chemistry model.

Correction for 'Evolutionary aspect of spike glycoprotein's conformational dynamics' by Wentao Xu et al., Phys. Chem. Chem. Phys., 2026, 28, 5645-5655, https://doi.org/10.1039/D5CP04391C.

Nucleation is a key rate-limiting process in phase transition and phase separation. Recent studies highlight a significant discrepancy between experimentally measured nucleation rates and theoretical predictions, particularly when dynamic structural reordering occurs along multi-step pathways. To bridge this gap, we develop a multi-shell model with a space-time-dependent order-parameter field to describe the reordering-nucleation process, where structural reorganization couples with the early growth of condensed clusters. Through stochastic simulations, we track the time-resolved evolution of heterogeneous structural order inside growing clusters. Path analysis of the first-passage problem in early-stage nucleation demonstrates that shifting the reordering rate alters the nucleation rate by several orders of magnitude. Furthermore, as the coupling strength increases, the relationship between the mean first-passage time and reordering susceptibility shifts from monotonic to non-monotonic, exhibiting a turnover effect. We quantitatively rationalize these behaviors with an effective nucleation barrier that accounts for non-equilibrium properties. Our findings elucidate the mechanisms behind multi-step nucleation and offer a predictive framework for future studies.

The conformational transition of the receptor binding domain (RBD) of the SARS-CoV-2 spike (S) protein from the "closed" to the "open" state is an important dynamic event influencing the infectivity of the virus. However, how accumulating mutations reshape these conformational dynamics during viral evolution remains to be clarified. In this study, we observed the motion of the RBD of fully glycosylated S protein trimers from wild type to Omicron (BA.2, BA.4&5) variants by using all-atomic molecular dynamics simulations. Our study indicates that, although a fully converged free energy landscape in all motion directions was not obtained, analysis of the molecular dynamics trajectories reveals significant differences in the RBD motional patterns among variants due to mutations. Studies have shown that specific surface mutations of the Omicron variant exhibit a strong coupling effect with glycan dynamics. This effect remodels the "glycan gate" conformation mediated by N165 and N343 glycans and subsequently regulates the motion of the RBD. These findings elucidate the molecular mechanism between viral surface mutations and glycan dynamic regulation, providing a new theoretical basis for understanding the evolutionary adaptability and biological function of the virus.

Achieving long operational stability is critical for advancing high-performance organic solar cells (OSCs) towards commercialization. Designing a charge transport layer with optimal electrical-physical-chemical compatibility is a pivotal strategy. Herein, we demonstrate an electron transport layer (ETL) by incorporating in-situ fluorinated carbon dots (FCDs) in a coherent polymer to construct the crystallinity-enhanced FCD network (netFCD) via strong hydrogen bonding. Uniquely, netFCD-based ETLs offer very strong electrical and mechanical contact with their all-sided (cathode and active layer) interfaces. The reduced basicity feature of netFCD prevents unexpected interfacial reactions with non-fullerene acceptors. Meanwhile, netFCD-based ETLs enable barrier-free devices with high electron mobility and hole blocking. Using the strategically designed netFCD with the interesting features as “all-in-one” ETL, the inverted OSCs (i-OSCs) achieve 20.01% PCE (Certified PCE: 19.78%). The OSCs maintained 85% of their initial PCE after 1800 hours of operation under 80 ± 5% humidity while the flexible i-OSCs realized 95% of the initial PCEs after 10,000 bending cycles, advancing the operational (i.e., photoelectrical), mechanical, and environmental stability in OSCs with different structures. This work contributes to developing not only feasible bulk-to-interface interlayer designs but also green and low-cost materials to promote OSCs as sustainable and green energy sources. Long-lasting organic solar cells require transport layers stable in electrical, mechanical and chemical aspects. Cui et al. fabricated a fluorinated carbon dot/polymer electron transport layer, which delivers high efficiency together with excellent humidity and bending stability.

Halide post‐treatment has emerged as a promising strategy for achieving pure‐blue emission in mixed‐halide perovskites by facilitating the incorporation of low‐solubility chloride while simultaneously passivating defects to enhance luminescence. Despite the demonstrated success in anion exchange, the specific influence of organic cations in post‐treatment solutions has remained insufficiently explored, limiting further optimization of this technique. Here, the role of cations is investigated by comparing two structurally similar organic cations in halide post‐treatment agents, i.e., 4‐fluorophenylethylammonium (FPEA + ) and phenylethylammonium (PEA + ). The findings reveal a stark contrast in their effects on 3D perovskite surfaces. Through enhanced surface binding and fluorine‐induced hydrophobicity, FPEA + mitigates lattice damage from the solvent penetration during post‐treatment, enabling a mild perovskite modification that better preserves the 3D perovskite structure while effectively passivating surface defects. Conversely, the PEA + treatment causes partial degradation of the 3D perovskite, forming a defective 2D/3D grain surface and introducing a new 2D layer in inter‐grain regions. By replacing PEA + with FPEA + in the conventional halide post‐treatment, the mixed‐halide perovskite light‐emitting diode performance is significantly enhanced, achieving peak external quantum efficiencies of 16.2% at 483 nm, 11.1% at 475 nm, and 7.6% at 466 nm, with all devices exhibiting excellent color purity and spectral stability.

Although terahertz has potential applications for sensing and communication, it is challenging to develop an integrated terahertz (THz) detector on a chip working at room temperature. Phonon excitation, by temperature or a THz field, can modulate the electronic polarization or transport through electron-phonon coupling. We studied the surface charge polarization of CMOS-compatible aluminum nitride (AlN) under an external THz field by first-principles calculations. Although carrier generation in wide-gap AlN is minimal under THz radiation, our calculated results demonstrate that atomic displacement A ( t ) , driven by THz field, can induce change of static electronic polarization through the nonlinear phononic effect ( gamma i j k A j A k ) . Especially, the detectable bandwidth of THz is tunable by chemical doping of the heavier Sc element. This work presents a novel design principle for efficient room-temperature THz detection integrated on-chip by measuring the change of surface charge polarization induced by THz-driven lattice vibrations.

Terahertz (THz) has broad applications for imaging, spectroscopy, and high-data-rate communication. However, THz detection at room temperature remains a significant challenge. By model Hamiltonian including electron-phonon coupling and photon-electron interaction within dipole approximation, we demonstrate that atomic displacement A(t) driven by THz field E(t) can induce static nonlinear electronic polarization in semiconductors without spatial inversion symmetry by nonlinear optic effect (alpha ijkEjEk), Raman effect (beta ijkAjEk), and nonlinear phononic effect (gamma ijkAjAk). Our numerical calculations also reveals that nonlinear phononic effect dominates the change of static polarization in ferroelectric semiconductor BaTiO3 irradiated by THz field. This work presents a design principle for efficient THz detection at room temperature by monitoring the change of surface polarization induced by THz-driven lattice vibration.

Since the 1970s, nickel has proven to be an exceptionally efficient catalyst for cross-coupling reactions, particularly in the activation of C-O bonds, which serves as an environmentally friendly alternative to organic halides. The relentless exploration by chemists of the synthetic methodologies and mechanisms of this field has progressively fostered the emergence of an increasingly mature yet intricate discipline. Despite its apparent complexity, the core patterns remain hidden within some significant works. The development of large language models (LLMs) has provided unprecedented opportunities to navigate this complex landscape and uncover hidden patterns. Here, we introduce GPT-NiCOBot, a modular platform that integrates LLMs with chemistry-specific tools to autonomously extract reactions and identify key patterns in reagents and catalysts from peer-reviewed papers. Moreover, by combining the core citation network with in-depth chemical knowledge, this platform constructs a more effective and comprehensive research assistance framework. This system demonstrates the potential of LLMs to accelerate research in nickel catalysis and suggests broader applications in other chemical subfields.

Modeling the stochastic reaction dynamics is a significant task to explain the modern measurements of non-equilibrium processes at mesoscopic scales. Marcus's transition-state theory describes the reaction rate of a single-step reaction event, but how it can enlighten a multi-step stochastic reaction process in a continuous chemical-state space remains elusive. In this paper, we develop a stochastic Marcus state model with continuation methods for different reaction systems. The time-resolved evolutions of the probability density functions are expressed via Fokker-Planck equations where the drift and diffusion coefficients are determined by the free-energy functions and reorganization energy. In a system with infinitesimal-reaction transitions, the model allows a scale-invariant transform that preserves its generic form, and the equation of motion describes the over-damped Langevin dynamics space that follows the fluctuation-dissipation theorem in the chemical-state. We also prove that the Onsager reciprocal relation can be retrieved as long as the free energy obeys Schwarz's theorem, which reveals its generality in classical closed near-equilibrium systems.

Topological magnonics opens avenues for robust, reconfigurable, and scalable magnon-based spintronic devices. In this paper, we propose a Floquet no-go theorem for magnetically ordered systems, which identifies forbidden auxiliary hoppings induced by circularly polarized laser light. Based on this theorem and perturbation theory, we establish a set of rules for engineering topological magnons from massless Dirac magnons. We demonstrate the realization of topological magnons in both non-Bravais lattice ferromagnets and Bravais lattice antiferromagnets, along with calculations of their magnon band topological properties and thermal Hall conductivities. We discuss potential material candidates for experimental realization of our results. Our research establishes a systematic framework for engineering topological magnons in magnetically ordered systems, thereby expanding the search scope for topological magnon materials.

Ferroelectric lithium tantalate (LiTaO3) is widely used in electro-optic modulators and acousto-optic devices due to its strong nonlinear optical properties. However, unlike other electro-optic materials, the fundamental origin of its electro-optic response remains relatively unexplored. In this work, we use first-principles calculations to investigate the origin of the linear electro-optic effect in LiTaO3 by analyzing its electronic, ionic, and piezoelectric contributions to the electro-optic tensor. We find that the dominant component, r33, is not primarily influenced by low-frequency soft phonon modes, as is typical in titanate-based materials. Instead, it is strongly affected by a specific frequency A1 vibrational mode that significantly alters the Ta-O bond. Furthermore, we assess the piezoelectric contribution by calculating the piezoelectric strain tensor and the elasto-optic tensor. This study reveals the fundamental mechanisms driving the electro-optic response in trigonal LiTaO3 and provides insights for designing advanced nonlinear optical materials.

Formamidinium-rich triiodide perovskites show great promise as light-absorption layers for next photovoltaic technology. However, the intricate process of phase transformation during the crystallization of this perovskite typically results in the presence of undesired hexagonal phases, leading to a degradation in solar cell efficiency and stability. Here we report the use of a hydrogen-bonded eutectic molecule (EM) as a [PbI6]4− octahedra ligand to promote the dominant formation of corner-sharing octahedra. Our results demonstrate that the increased ratio of corner-sharing octahedra to face-sharing octahedra can prompt a complete phase transformation and facilitate the formation of pure cubic structure perovskite. Perovskite solar cells based on EM-fabricated films provide a power conversion efficiency of 25.8

Perovskite light-emitting diodes (PeLEDs) have recently achieved a great breakthrough in external quantum efficiency (EQE). However, the operational stability of pure primary color PeLEDs lags far behind because of serious ion migration. Herein, a self-stabilized quasi-2D perovskite is constructed with a strategically synthesized ion-migration-inhibition ligand ((IMI)ligand) to realize highly stable and efficient pure green PeLEDs approaching the standard green light of Rec. 2020. The( IMI)ligand takes the role to not only eliminate migration pathways and anchor halide ions to suppress the ion migration but to also further enhance the crystalline orientation and energy transfer in quasi-2D perovskites. Meanwhile, the self-stabilized quasi-2D perovskite overcomes the degradation of electrical performance caused by conventional exogenous passivation additives. Ultimately, the figure of merit of the pure green quasi-2D PeLEDs is at least double that of previous works. The devices achieve an EQE of 26.2% and operational stability of 920 min at initial luminance of 1000 cd m(-2).

It is generally difficult to achieve high quality in low-n-value (MA-free) FA-based Dion-Jacobson (DJ) 2D perovskites due to their low crystallinity, random well-width distribution of multiple quantum wells (QWs) with disordered orientation, which has seriously hindered further advances in photovoltaics. Meanwhile, pure-phase DJ 2D perovskites with uniform QWs width and fixed low-n values are highly desirable for high efficiency and stability. Herein a novel 4APP(FA)3Pb4I13-based quasi-DJ-2D perovskite is presented first, where 4APP is 4-aminopiperidinium. The remarkable rigidity of 4APP and its strong hydrogen bonding with the perovskites prolong the perovskite intrinsic stability. the tri-solvent engineering approach is further established by matching solvent properties to achieve pure-phase DJ-2D perovskites with uniform QWs width structure and finely oriented crystal grains, which enhance the power conversion efficiency of unencapsulated solar cells by 48%, representing one of the highest values in MA-free DJ 2D perovskite with n <= 4. Remarkably, the unencapsulated devices retain 95% of their initial PCE after 2000 h of operation under 1-sun illumination at 40 degrees C, and 3000 h exposure in the air at 85 degrees C and 60-90% relative humidity (RH). The simultaneous control of rigidity and phase purity in DJ-2D perovskites will open up new directions for fundamental research and application exploration. This work presents a novel 4APP(FA)3Pb4I13-based quasi-DJ-2D perovskite, where 4APP is 4-aminopiperidinium. The remarkable rigidity of 4APP prolongs the perovskite intrinsic stability. It also establishes tri-solvent engineering to achieve pure-phase DJ-2D perovskites that improve solar cell efficiency by 48%. It is concluded that controlling rigidity and phase purity simultaneously in 2D perovskites will lead to new directions for fundamental research.image

Mixed-halide perovskite nanocrystals (PeNCs) featuring bandgap-tunable luminescence with narrow bandwidth have emerged as promising electroluminescent materials for light-emitting diodes (LEDs) to satisfy the color standard of Rec. 2100. However, the phase segregation of mixed-halide perovskites severely restricts the spectral stability and lifetime of perovskite LEDs (PeLEDs). Here, we report that the introduction of multifunctional side-chain-promoted polymer architectures in the synthesis of I/Br-mixed PeNCs to suppress halide segregation and enable electroluminescent stability of the PeLEDs up to similar to 2500 min, which is the longest to our knowledge. Meanwhile, the PeLEDs exhibit the pure-red electroluminescence spectrum with Commission Internationale de l'Eclairage coordinates (0.705, 0.292) at one of the highest external quantum efficiencies reported to date, 23.6%. Fundamentally, the as-proposed polymer ligand architecture simultaneously offers long-term nanocrystal dispersion, good charge transport, defect elimination, and phase segregation suppression. Overall, the work demonstrates the potential of the multifunctionalized polymer ligands for developing high-performance PeLEDs toward practical applications.

Reading difficulty (RD) is associated with phonological deficits; however, it remains unknown whether the phonological deficits are different in children and adults with RD as reflected in foreign speech perception and production. In the current study, using functional Near-infrared spectroscopy (fNIRS), we found less difference between Chinese adults and Chinese children in the RD groups than the control groups in the activation of the right inferior frontal gyrus (IFG) and the dorsolateral prefrontal cortex (DLPFC) during Spanish speech perception, suggesting slowed development in these regions associated with RD. Furthermore, using multivariate pattern analysis (MVPA), we found that activation patterns in the left middle temporal gyrus (MTG), premotor, supplementary motor area (SMA), and IFG could serve as reliable markers of RD. We provide both behavioral and neurological evidence for impaired speech perception and production in RD readers which can serve as markers of RD.

Reading disability (RD) may be characterized by reduced print-speech convergence, which is the extent to which neurocognitive processes for reading and hearing words overlap. We examined how print-speech convergence changes from children (mean age: 11.07+0.48) to adults (mean age: 21.33+1.80) in 86 readers with or without RD. The participants were recruited in elementary schools and associate degree colleges in China (from 2020 to 2021). Three patterns of abnormalities were revealed: (1) persistent reduction of print-speech convergence in the left inferior parietal cortex in both children and adults with RD, suggesting a neural signature of RD; (2) reduction of print-speech convergence in the left inferior frontal gyrus only evident in children but not adults with RD, suggesting a developmental delay; and (3) increased print-speech convergence in adults with RD than typical adults in the bilateral cerebella/fusiform, suggesting compensations. It provides insights into developmental differences in brain functional abnormalities in RD.

For stable operation of ultrathin flexible transparent electrodes (uFTEs), it is critical to implement effective risk management during concurrent multi-loading operation of electrical bias and mechanical folding cycles in high-humidity environments. Despite extensive efforts in preparing solution-processed uFTEs with cost-effective and high-throughput means, achieving in-situ nano-adhesion in heterogeneous metal-oxide nanocomposites remains challenging. In this work, we observed by serendipity liquid-like behaviour of transparent metal-oxide-semiconductor zinc oxide nanoparticles ( ZnO NPs) onto silver nanowires ( Ag NWs) developed by in-situ solution processed method (iSPM). This enabled us to address the long-standing issue of vulnerability in the nanocomposite caused by the interface of dissimilar materials between Ag NWs and ZnO NPs, resulting in a remarkably improved multi-loading operation. Importantly, substrate-integrated uFTEs constituted of the metal-oxide nanocomposite electrode semi-embedded in the polymer matrix of greatly thin <0.5 μm thickness is successfully demonstrated with the smooth surface topography, promoted by the tri-system integration including (i) Ag NW- Ag NW, (ii) ZnO NP- ZnO NP, and (iii) Ag NW- ZnO NP systems. Our finding unveils the complex interfacial dynamics associated with the heterogeneous interface system between Ag NWs and ZnO NPs and holds great promise in understanding the in-situ nano-adhesion process and increasing the design flexibility of next generation solution-processed uFTEs.

Mixed Br/Cl perovskite nanocrystals (PeNCs) exhibit bright pure-blue emission benefiting for fulfilling the Rec. 2100 standard. However, phase segregation remains a significant challenge that severely affects the stability and emission spectrum of perovskite light-emitting diodes (PeLEDs). Here, we demonstrate the optimization of the spacing between polydentate functional groups of polymer ligands to match the surface pattern of CsPbBr 1.8 Cl 1.2 PeNCs, resulting in effective synergistic passivation effect and significant improvements in PeLED performances. The block and alternating copolymers with different inter-functional group spacing are facilely synthesized as ligands for PeNCs. Surprisingly, block copolymers with a higher functional group density do not match PeNCs, while alternating copolymers enable efficient PeNCs with the high photoluminescence intensity, low non-radiative recombination rate and high exciton binding energy. Density functional theory calculations clearly confirm the almost perfect match between alternating copolymers and PeNCs. Finally, pure-blue PeLEDs are achieved with the emission at 467 nm and Commission Internationale de l′Eclairage (CIE) coordinates of (0.131, 0.071), high external quantum efficiency (9.1 %) and record spectral and operational stabilities (~80 mins) in mixed-halide PeLEDs. Overall, this study contributes to designing the polymer ligands and promoting the development of high-performance and stable pure-color PeLEDs towards display applications.