Gout is a common chronic disease caused by the deposition of monosodium urate crystals. Previous studies confirmed the anti-gout effects of sunflower receptacles. For example, eupatoriochromene may be one of the most important compounds for reducing uric acid and relieving gout, which can be extracted from the essential oil of sunflower receptacles (EOSR). However, the other active components in EOSR and their anti-gout molecular mechanisms remain unclear. In this work, we employed widespread methods such as network pharmacology, machine learning algorithm, molecular docking, and molecular dynamics simulation, to investigate the anti-gout molecular mechanisms of the EOSR components. The protein-protein interaction (PPI) network confirmed that the components of EOSR exert anti-gout effects mainly by targeting inflammatory targets. GO and KEGG enrichment analyses revealed that the components of EOSR play roles in several important biological pathways, potentially providing anti-gout effects through various mechanisms. Additionally, since the target URAT1 plays a critical role in the treatment of gout, we investigated the interactions between two components of EOSR, Linoleic acid (La) and Kauren-19-oic acid (Koa), and target URAT1 using machine learning algorithm, molecular docking and molecular dynamics simulation. It confirmed that La and Koa can stably bind to URAT1 and shift its conformation to the Inward-facing state. Similar to the positive control Benzbromarone (Ben), both La and Koa induce secondary structural changes in URAT1, with Koa sharing key residues with Ben. This research further indicates the molecular mechanisms of EOSR in treating gout and expands the range of therapeutic agents for it.

Interfacial solvated electrons (${\rm e}^-_{{\rm sol}}s$) possess profound application values in physics, chemistry, and materials, thus attracting ever-growing attention. Although previous studies have unequivocally corroborated the involvement of ${\rm e}^-_{{\rm sol}}s$ in the reaction of alkali metals with water, the mechanism has not been thoroughly revealed. Here, we simulate the solvation and ionization process of a single Na or a metallic ${\rm Na}_8$ cluster at the vacuum-liquid interface by the hybrid functional-based $ab$ initio molecular dynamics (AIMD) method, especially to elucidate the interfacial electron dynamics behavior. Results show that the electron donated by Na or ${\rm Na}_8$ is partially solvated at the interface, a process driven by both the ${\rm Na}^+$ interaction with the electron and its stabilization in water, which promotes electron redistribution, delocalization, and activation. Additionally, solvation increases the $H_2O$ population near HOMO and on unoccupied orbitals, promoting $H_2O$ reorganization and electron transfer. In aqueous solutions, Na is highly ionized and generates a unique pre-solvated electron (${\rm e}^-_{{\rm pre}}$). ${\rm Na}_8$ cluster, on the other hand, is partially solvated through bottom active O-coordinating sites at the interface, polarizes internally, and produces a pre-solvated dielectron (${\rm e}^{2-}_{2 \ {\rm pre}}$), which is followed by $H_2O$ reorganization near the surface and the subsequent hydrogen evolution reaction by proton-coupled electron transfer. Surrounding $H_2O$ molecules form multiple Na-O bonds with the remaining ${\rm Na}^{2+}_8$ to compensate for ${\rm e}^{2-}_{2 \ {\rm pre}}$ loss. Our work displays the microscopic dynamics mechanism of Na and $H_2O$ reaction by AIMD simulation and provides evidence for the participation of ${\rm e}^-_{{\rm pre}}s$ in the hydrogen evolution reaction, which deepens our attention and understanding of redox reactions involving ${\rm e}^-_{{\rm sol}}s.$

Electrochemical nitrogen oxide reduction reaction (NORR) can simultaneously remove atmospheric pollutant NO and produce the important chemical ammonia ($NH_3$), which, therefore, has garnered significant attention. However, the effect of molecule coverage on the catalyst surface on electrocatalytic activity is less discussed. In combination with atomic ab initio thermodynamics and first-principles calculations, the relationship between the NO coverage and catalytic NORR activity on Cu(111) is unraveled in this work. Results indicate that the adsorption stability and the limiting potential ($U_L$) of NORR on Cu(111) is closely related to NO coverage. In the case of standard conditions (1 atm, 300 K), NO adsorption with a coverage of 1/4 monolayer (ML) is the most stable configuration, though the corresponding $U_L$ (0.34 V) is higher than those of 1/9 (0.29 V) and 1/16 ML (0.29 V) adsorption while significantly lower than that of 1 ML (0.78 V). Therefore, our study provides insights into the role of temperature, pressure, and molecule coverage in electrochemical reactions.

Ammonia has been proposed as a potential carbon-free energy source. However, a highly active catalyst is required for ammonia oxidation to promote the combustion rate. In this study, the single-atom copper catalyst loaded on the reconstructed cerium dioxide (100) surface with the pocket-like structure ($Cu_1$/$CeO_4$-t-p) is constructed for ammonia oxidation, and the catalytic process is investigated using the density functional theory calculations corrected by on-site Coulomb interactions (DFT+U). The adsorptions of ammonia and oxygen, the dissociation of ammonia and the oxidation of the dissociated ammonia species are systematically examined.

In the framework of a dynamic vibronic model, we report the influence of both local and nonlocal vibronic coupling on the vibronic energy levels for organic mixed-valence systems, and then evaluate their contributions to photoelectron spectroscopy of a realistic molecule as an example. Our results demonstrate that the variation of nonlocal vibronic coupling constant in the dimeric model doesn’t influence the relative positions of vibronic energy levels. For the spectrum simulated, it tries to maintain the constant difference $2t^0_{ab}$ between the splitting energy levels corresponding to two peaks of the first ionizations.

The inhibition of dewetting in polymer thin films (PTFs) is crucial for their practical applications. Through molecular dynamics simulations, we elucidate the mechanism of interface segregation of single-chain nanoparticles (SCNPs) in inhibiting PTF dewetting. Our study provides atomic-level insights into three key aspects: (1) how SCNP segregation affects the contact angle, (2) how it influences the orientation of matrix chains at the interface, and (3) how the interaction between solvent molecules and cross-linkers within SCNPs influences the dewetting behavior. By employing static droplet and dynamic pre-punched film models, we systematically investigate the effects of SCNP doping concentration and cross-linker-solvent interaction strength. Our results demonstrate that SCNP segregation significantly alters the orientation of linear polymer chains at the interface. In pure polymer films, chain ends preferentially accumulate at the interface due to entropic effects, leading to parallel chain conformations. However, SCNP segregation suppresses this effect, promoting more vertical chain orientations. Furthermore, we find that weaker cross-linker-solvent interactions promote SCNP segregation at the substrate interface, leading to more effective dewetting inhibition. These findings provide fundamental understanding and practical guidance for designing stable polymer thin films through nanoparticle doping.

Nonlinear optical (NLO) materials, with their unique wavelength conversion capabilities, play a crucial role in a wide range of scientific and industrial applications. Despite significant progress, the development of novel NLO materials, particularly those in the deep ultraviolet and mid-infrared regions, remains a challenge. Recent advancements in machine learning (ML) technologies have injected new momentum into materials science research. In this work, we present an integrated data platform incorporating advanced ML techniques, designed to drive the discovery and exploration of inorganic NLO materials. The platform currently includes about 1000 entries with their structures and key properties. Users can apply built-in ML models developed in our group for immediate predictions of NLO properties or train their own models based on specific research needs. Additionally, the platform provides access to the results of deep generative models, allowing users to retrieve newly generated virtual crystal structures, thus expanding the chemical space for NLO materials exploration. This platform not only provides reliable data support for researchers but also holds the potential to accelerate the discovery of novel NLO materials.

Energy transfer (ET) complex is not rare in bioluminescence. Usually, the ET occurs from the donor with higher emission energy to the acceptor with lower absorption energy. However, a blue-shifted ET is observed in the bioluminescence (BL) of Photobacterium phosphoreum (PP). The luminophore, 4a-hydroxy-5-hydro-flavin mononucleotide at the first singlet excited state ($S_1$-HFOH), in solitary PP luciferase (PPLuc) emits light at 495 nm. When a proportional concentration of lumazine protein (LumP) with a substrate of 6,7-dimethyl-8-ribityllumazine (DLZ) is introduced, the emission wavelength changes to 475 nm, accompanied by a 2.1-fold enhancement in intensity. The blueshift is only an observation, whose ET mechanism has not been uncovered over fifty years of research. In the present article, we evidenced that the ET process occurs via a Förster resonance energy transfer (FRET) mechanism by protein-protein docking and molecular dynamics (MD) simulations. Moreover, utilizing the combined quantum mechanics and molecular mechanics (QM/MM) method, we calculated the FRET rate and fluorescence quantum yield. The small Stokes shift of DLZ as well as the strong vibronic couplings of HFOH allow the blue-shifted FRET process. The calculated FRET rate is larger than the radiative and non-radiative decay ones of $S_1$-HFOH, and the fluorescence quantum yield of $S_1$-DLZ is higher than the one of $S_1$-HFOH, which clearly explains the experimentally observed enhancement of the emission intensity. Simultaneously, the blue-shifted FRET mechanism firstly interpreted that the wild-type PP emits 475 nm BL rather than 490 nm one as the other species of bioluminescent bacteria do. This first-time deep investigation establishes a theoretical research paradigm for the theoretical study of ET and holds significance in color regulation in the BL field.

Surfaces and interfaces play a critical role in exploring novel chemical and physical properties because the interactions between surface and adsorbents, as well as interfacial interactions, can be finely tuned by the interface configurations at the atomic level across a wide range, from strong covalent and ionic bonds to weak hydrogen bonds and van der Waals interactions. These interactions enable precise control over molecular adsorption, self-assembly, and activation, facilitating the design of nanostructures and modulation of novel properties. Recent developments in computational technologies, including high-throughput screening and machine learning, have significantly accelerated the discovery of functional materials. This review highlights theoretical progress in manipulating the physical and chemical properties of organic molecules at surfaces and interfaces, with a focus on controlling molecular configuration and magnetism, selective activation, on-surface synthesis, and interfacial engineering of 2D materials. Our goal is to understand the key factors influencing the physical and chemical properties at surfaces and interfaces, with a particular focus on theoretical insights and computational approaches.

Two-dimensional (2D) Ruddlesden-Popper (RP) perovskites have been intensively investigated due to their superior stability and outstanding optoelectronic properties. Although A-site doping in quasi-2D RP-phase perovskites has been extensively studied, the effect of X-site doping remains unknown. Using first-principles calculations, this work demonstrates that ${\rm SCN}^-$ substitution in ${\rm Cs}_2{\rm Pb(SCN)}_2{\rm Br}_2$ induces a structural transformation from isotropic to anisotropic through octahedral tilting along the $b$-axis, reducing octahedral spacing from 5.17 to 4.88 Å. This structural modification enhances carrier mobility, dramatically increases exciton binding energy from 30.47 to 145.39 meV, and improves defect tolerance compared to pristine ${\rm Cs}_2{\rm PbBr}_4.$ These modifications synergistically suppress non-radiative recombination pathways while promoting radiative processes, so that improve its performance as a promising light-emitting diode (LED) material. These findings establish pseudo-halogen substitution as a promising strategy for optimizing carrier transport and radiative efficiency in low-dimensional perovskite LED devices.