Materials Literature
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Abstract We present Struct2ML, a scalable, low-latency volumetric inference pipeline that predicts three-dimensional electronic charge densities directly from atomic configurations. By leveraging a 3D U-Net architecture, our method provides a surrogate route to approximate charge-density fields without performing a fu…
Abstract Stabilizing metastable phases in correlated oxides remains challenging because phase selection depends on a coupled lattice–electronic landscape rather than on a single structural parameter. In nondoped VO2 thin films, the intermediate M2 polymorph is particularly difficult to stabilize near room temperature.…
Abstract Pseudohalides such as thiocyanate (SCN–) can stabilize and functionalize two-dimensional (2D) metal halide perovskites, yet their influence on excited-state lifetimes remains unclear. Here, first-principles calculations and nonadiabatic molecular dynamics are used to examine all-inorganic Ruddlesden–Popper (R…
Abstract Flexible electronic devices show great promise in health monitoring due to their wearability and skin compatibility. Comprehensive health assessment relies on multidimensional physiological information, which is difficult to achieve using single-modal sensing. Therefore, developing multimodal high-performance…
Supplementary Material 1.
Environmental pollution by tire wear nanoparticles (TWNPs) represents a silent threat to cell membrane biophysics. This study deciphers the exact mechanical and chemical interactions between carbon black nano-aggregates, vulcanization additives (e.g., 6PPD-quinone), and the polar/non-polar regions of phospholipid bila…
The Y3+-doped Ba(Ce,Zr)O3 type oxide is a proton-conducting ceramic electrolyte that has been widely studied for application in proton ceramic fuel cells (PCFCs), separation membranes, and other electrochemical devices due to its high proton conductivity, chemical stability, and mechanical durability. The mechanical a…
ABSTRACT In the present study, we investigated the effect of low‐density polyethylene (LDPE) on the T‐die extrusion processability and heat‐sealing properties of polypropylene (PP) with structural characterization. LDPE provided strain‐hardening in transient elongational viscosity, which increased the film width, that…
Abstract We numerically study motility-induced phase separation of active particles in two-dimensional convection rolls. We analyze local packing-fraction distributions, density fluctuations, the corresponding phase diagrams, and diffusivity curves to characterize the interplay between self-propulsion, global packing…
Abstract Achieving unipolar n-type transport in Y6-based organic field-effect transistors (OFETs) is challenging due to the intrinsic ambipolar nature of Y6, which leads to low on/off current ratios, high threshold voltages, and unreliable n-type operation. Here, we report a systematic study on polarity control of Y6…
Seawater emerges as a promising source of renewable energy that generates electricity by utilizing the conductive properties of saline water. A seawater-lamp-based energy device can produce low-voltage power through electrochemical reactions between dissimilar metal electrodes. Nonetheless, the presence of a complex i…
Abstract A beta-ketoenamine-linked covalent organic framework named RIO-18, also reported as TpPa COF, featuring CO2-philic C═O/N–H sites and ∼17 Å pores, was incorporated into polyurethane by the casting method at loadings of 0.1–5 wt % to prepare xRIO-18@PU mixed matrix membranes (MMMs). Pure-gas permeation of CO2,…
Against the backdrop of global energy structure transformation and high-end manufacturing industry upgrading, the development of new functional materials has become the key to scientific and technological competition. This paper systematically reviews how artificial intelligence (AI) drives the profound change of the…
Abstract Periodontitis is a chronic inflammatory disease driven by reactive oxygen species (ROS) overproduction and immune dysregulation. Carbon dots derived from traditional Chinese medicine (TCM) integrate the functional chemical features of herbal precursors with the favorable physicochemical properties of nanomate…
Abstract Physics‐informed neural networks (PINNs) have gained increasing attention in chemical process modeling since they can embed first‐principles knowledge into neural network training. However, in practice, the embedded physics is often inaccurate, and experimental data are costly to obtain, raising fundamental q…
Abstract Transparent conducting oxides (TCOs) are critical components of perovskite solar cells (PSCs), motivating the search for low-cost and scalable alternatives to conventional fluorine-doped tin oxide (FTO). Among the proposed alternatives, Al-doped ZnO (AZO) has been widely investigated as a low-cost, indium-fre…
Single-particle cryo-electron microscopy (cryo-EM) pose estimation is traditionally solved anew for each dataset, where iterative refinement is done from scratch while the estimator learns to store the molecule in its weights. In this work, we show that pose inference is a generalizable, specimen-agnostic operation wh…
Аннотация. В работе вводится концепция реактивной толщины вращающейся полигональной сферы (меша). Показано, что при быстром вращении дискретизованной сферы возникает эффект «размытия» геометрии, формирующий двухслойную композитную оболочку. Предложена новая метрика — толщина двойного поля Кендалла–Эйлера (T_KE), связы…
Abstract We demonstrate that the accepted model for transport in semimetals gives incorrect results and introduce a corrected scheme that reproduces experimental data. Carrier densities in semimetals have been systematically overestimated by factors of 2–5 throughout the literature, leading to underestimated mobilitie…
Immunotherapy can reduce treatment-related side effects but shows limited efficacy in “cold tumors,” whose immunosuppressive tumor immune microenvironment is characterized by abundant M2 macrophages and poor T cell infiltration. Because biopsy-based qualitative assessment of the tumor microenvironment is invasive and…