Scientific Resource Catalog
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A dual-channel framework for range-separated local hybrid functionals (RS2LH framework) has been developed. It uses two local mixing functions (LMFs) for the coordinate-space mixing of semi-local and exact exchange-energy densities, one for the short-range, one for the long-range contributions. It…
We present a comprehensive first-principles study of the structural, electronic, and magnetic properties of the multiferroic Aurivillius phase Bi5Ti3MnO15. Among ten symmetry-inequivalent configurations arising from distinct distributions of Mn3+ across the perovskite B sites, we find a clear energ…
FINDING: Penrose tiling and quasicrystals realize 5-fold symmetry through aperiodic order, linked to H₃ and H₄ root systems and golden ratio scaling. MATH: - Golden ratio φ = (1+√5)/2 ≈ 1.618; its reciprocal φ⁻¹ ≈ 0.618; φ² ≈ 2.618; φ⁻² ≈ 0.382. - Penrose tiling uses two rhombi with acute angles 36…
ABSTRACT Controlling long‐range exciton diffusion remains a central challenge in organic photocatalysts because of the inherent trade‐off between extended π‐conjugation and long‐range structural order. Here, we report a topochemical polymerization strategy that converts a single‐crystalline hydroge…
ABSTRACT This study investigates a water‐free photocurable composite system based on an ionic methacrylic acid (MAA)–triethanolamine (TEOA) reactive medium that includes starch as a bio‐based filler. Without pretreating the starch, the system incorporated starch as a physically dispersed filler wit…
This study focuses on the binary δ-Co2.5Zn17.5 and pseudobinary δ-Co2.5-xMnxZn17.5 (x = 0-1.2) intermetallic phases, prepared via a high-temperature synthetic route. The crystal structure and atomic distribution of δ-Co2Mn0.5Zn17.5 were established using X-ray and neutron diffraction experiments. T…
Abstract This study investigates the effect of alkyl grafting on the interfacial properties and Pickering emulsifying efficiency of cellulose nanocrystals (CNCs). CNCs were modified with octylamine or dodecylamine through periodate oxidation, followed by reductive amination to tune their hydrophili…
The performance of coatings, corrosion barriers, photocatalysts, and tribological materials is greatly influenced by in situ surface properties, requiring highly sensitive and reproducible operando surface characterization methods. We previously developed a temperature-programmed photoelectron emis…
FINDING: Penrose tiling inflation-deflation operator eigenvalues are algebraic integers in Q(√5), with the dominant eigenvalue being φ² = φ + 1 = 2.618..., linking aperiodic order to the golden ratio quadratic field. MATH: - Inflation-deflation operator (substitution matrix) for Penrose tiling (e.g…
We develop a theory of the heterocrystalline state, in which inequivalent local unit-cell or amorphous order fields form an extensive architecture that cannot be reduced to one compatible cell orbit or to a macroscopic mixture. The fundamental field is a unit-cell rupture operator, , defined on the…
The accumulation of waste steadily increases as the population grows. This includes all types of waste, from industrial to household. This has a direct effect on the environment, which affects the climate and the ecosystem. As such, effective ways to manage, reduce, and control this waste are of gr…
The transformation of waste into nanomaterials offers a sustainable approach to address global waste management challenges while producing high-value materials for a wide range of applications. This chapter discusses the classification of waste-derived nanomaterials from waste sources (e.g., agricu…
Introduction and Aims Infectious alveolar defects in dentistry present a persistent clinical dilemma, necessitating approaches that simultaneously promote osseous repair and suppress microbial adhesion. This study aimed to characterize the bifunctional properties of curcumin-derived carbon dots (Cu…
This whitepaper introduces an architectural design and multiphysics verification for a Functionally Graded Nanocomposite Weave (FGNW) tailored for sub-light relativistic spacecraft hulls and advanced propulsion cowlings. It establishes a continuous atomic gradient transitioning from an ultra-inert…
Biobased polyamides offer an attractive route to more sustainable plastics, but identifying monomer combinations that yield targeted polymer properties remains challenging. Here, we screened diamines to identify monomers that enhance the thermal stability of polyamides synthesized from dimethyl fur…
Abstract Dibenzofuran (DBF) and dibenzothiophene (DBT), which contain oxygen and sulfur atoms, possess high triplet energy levels and strong electron transport properties. With the heteroatoms fused with two benzene rings, these molecules combine the stability of aromatic rings with the electronic…
FINDING: Platonic solids are the only five convex regular polyhedra, arising from constraints on vertex figures and face angles, and they appear in molecular geometry (e.g., bubble clusters, crystallographic forms). MATH: Euler's formula: V - E + F = 2. For regular polyhedra: each vertex has same n…
Photodetectors are essential optoelectronic devices that convert incident light into electrical signals, with broad applications in optical communication, environmental monitoring, imaging, defence technologies, biomedical sensing, and astronomical observation. The rapid development of modern optoe…
Replicating the nonlinear, pressure-dependent mechanical behavior of native arteries remains a central challenge in small-diameter vascular graft design, where compliance mismatch between synthetic grafts and host vessels is strongly linked to graft failure. Building on a silk fiber-reinforced algi…
Separating o-xylene from all C8 aromatic isomers (m-xylene, p-xylene, and ethylbenzene) is critical for industry but remains a formidable challenge due to their quite similar physicochemical properties. While metal-free frameworks offer an ideal solution via selective adsorption, their development…