Materials Literature
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ABSTRACT Piezochromic materials (PCMs) with remarkable color contrast and fatigue resistance, have important potential applications, but few such organic luminophores have been reported. Herein, we propose an acceptor engineering strategy to develop high‐performance PCMs. Three molecules (TTB, TTN, TTNB) were synthesi…
The field of computational chemistry relies heavily on models – quantum chemical methods, molecular dynamics simulations, and machine learning potential energy surfaces – to predict the behavior of chemical systems. However, these models are inherently approximations, and their validity is often tied to the specific s…
This research investigates the dynamics of molecular phase ordering, shifting the focus from identifying the final phase state to understanding the propagation of order from local to macroscopic scales. We explore how changes in local structure lead to alterations in intermediate-scale structures, ultimately influenci…
This paper introduces the Quantum Reaction Language (QRL), a novel framework for representing and generating chemical reactions using a grammar-based approach. The core concept is that all chemical reactions, regardless of their complexity, can be viewed as a form of language generation. We propose a Reaction Grammar,…
Natural biological materials achieve synergistic strengthening and toughening through soft–stiff dual-phase architectures, inspiring artificial composites. Despite extensive studies on individual bio-inspired designs, systematic comparative investigations under fully unified experimental conditions remain limited. Her…
Abstract Chitosan-based films and coatings are promising biodegradable materials for active and intelligent food packaging, and incorporation of phenolic compounds or extracts can enhance their antioxidant, antimicrobial, and barrier functions. This review synthesizes recent progress on the interactions between chitos…
Ultrasonic excitation induces two distinct modes of cavitation bubble oscillation, i.e., periodic and chaotic. This study extends computational analysis by generalizing the secondary ultrasonic excitation frequency from discrete values to a continuous parameter space, corroborating our prior observations regarding cha…
Abstract Stacking engineering in van der Waals heterostructures offers a powerful route to modulating band alignment and carrier dynamics. Here, we present a theoretical investigation of SiH/GeH van der Waals heterostructures with different stacking configurations. Distinct stacking-dependent band alignments are ident…
Escalating environmental pollution and the increasing complexity of contaminants pose significant challenges to conventional remediation technologies, necessitating the development of innovative, sustainable solutions. This review critically examines the role of next-generation materials in environmental remediation a…
Abstract We demonstrate the simultaneous acquisition of spectral and temporal information in single-molecule fluorescence by means of interferometric autocorrelation at room temperature. Time-correlated single-photon counting is used to assess the spectral dynamics on the picosecond time scale in the search for signat…
Abstract Ion-solid interaction leads to significant modifications in both the surface and bulk of materials, providing a precise route for nanoscale defects control in functional oxides. In this work, we investigate the effects of MeV Au-ion irradiation on α-MoO 3 . Structural, optical, and chemical analysis reveal de…
This note completes the systematic generalization of the earlier 1+1D and 2+1D continuum constructions to three spatial dimensions. A classical nonlinear continuum is equipped with a material derivative, a scalar inertial density, a rank-2 stiffness tensor and a macroscopic flow field. Under an impedance-matching cond…
Рассматривается задача коррекции относительных энергий конформеров молекулярных систем, рассчитанных полуэмпирическим методом GFN2-xTB. Разработанный Δ-machine learning метод использует GFN2-xTB как базовый расчётный уровень, а ансамбль MPNN-моделей предсказывает поправку к относительной энергии конформера. Программна…
Abstract The thermodynamic stability of quasicrystals (QCs) and their relationship to compositionally adjacent phases in intermetallic phase diagrams remain incompletely understood. We examined the icosahedral QC i-ScZn (Sc12Zn88), which is embedded in the Sc–Zn system between the cubic 1/1 approximant crystal (AC) ph…
The Great Rann of Kachchh (GRK) Basin accumulated a huge sediment pile during the Holocene under complex climate-tectonic influences. The clay mineralogical investigations on three sediment cores, namely DS (~32 m), VK (~42 m) and KC (~37 m) show predominant illite and chlorites over the smectite and kaolinites sugges…
Atomically precise metal clusters possess multiple inequivalent coordination sites, enabling site-selective ligand coordination to regulate their structures and chiroptical properties. However, the impact of coordination site on chirality transfer remains poorly understood. Herein, we report the selective functionaliz…
This paper introduces the Molecular Scale-Transition Law, a framework designed to address the fundamental challenge of understanding how chemical rules evolve across scales – from the electronic to the atomic, molecular, and ultimately macroscopic levels. The core of this law proposes the existence of a universal scal…
Nonlocal metamaterials have recently attracted considerable attention across different areas of wave physics, owing to their ability to translate long-range interactions among meta-atoms into a wide array of wave vector-dependent responses and functionalities. Here, we introduce nonlocal transmission-line metamaterial…
The inherent complexity and lack of a unified description within the field of catalysis have presented a significant challenge to understanding and predicting catalytic behavior. This work proposes a novel framework, the Universal Catalyst Genome (UCG), to address this issue. The UCG posits that each catalyst possesse…
The concept of molecular scale closure proposes that a chemical theory valid at one scale should, under specific conditions, be capable of extending its explanatory power to smaller and larger scales. This paper introduces and formalizes the principle of molecular scale closure, defining it as the transition: [ L_i \r…