Lauryl-NrTP6 lipopeptide self-assembled nanorods for nuclear-targeted delivery of doxorubicin.

Targeted delivery offers solutions for more efficient therapies with fewer side effects. Here, lipopeptides (LPs) prepared by conjugation of the nuclear-targeting peptide analogue H-YKQSHKKGGKKGSG-NH (NrTP6) and two lauric acid chains are used to encapsulate the chemotherapeutic agent doxorubicin (DX) through a solvent-exchange protocol. LPs spontaneously form nanosized rod-like assemblies in phosphate buffer.

Host-Matrix Interactions and Molecular Functionalization: Shaping the Delayed Emission Properties of Indenophenanthridine Derivatives.

The advancement of organic room temperature phosphorescence (RTP) materials has attracted considerable interest owing to their extensive applications. Their distinct advantages, including a metal-free composition, low toxicity, and facile synthesis under ambient conditions, make them highly desirable. This study examines the delayed fluorescence (DF) and RTP of metal-free, amorphous indenophenanthridine (IND)-based derivatives (1-10) and provides insights into molecular functionalisation and host matrix effects on delayed emission (RTP and DF).

Self-Healing Superhydrophobic Coatings with Multiphase Repellence Property.

Developing versatile, scalable, and durable coatings that repel various matters in different service environments is of great importance for engineered materials applications but remains highly challenging. Here, the mesoporous silica microspheres (HMS) fabricated by the hard template method were utilized as micro-nanocontainers to encapsulate the hydrophobic agent of perfluorooctyltriethoxysilane (F13) and the corrosion inhibitor of benzotriazole (BTA), forming the functional microsphere of F-HMS(BTA). Moreover, the synthesized organosilane-modified silica sol adhesive (SMP) and F-HMS(BTA) were further employed as the binder and functional filler to construct a superhydrophobic self-healing coating of SMP@F-HMS(BTA) on various engineering metals through scalable spraying.

The low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states.

Two synchrotron-based studies on 4H-pyran-4-thione, photoelectron spectroscopy and vacuum ultraviolet (VUV) absorption spectra were performed. A highly resolved structure was observed in the photoelectron spectrum (PES), in contrast to an earlier PES study, where little structure was observed. The sequence of ionic states was determined using configuration interaction and coupled cluster methods.

Inference of Onsager coefficient from microscopic simulations by machine learning.

Dynamic density functional theory (DDFT) is a fruitful approach for modeling polymer dynamics, benefiting from its multiscale and hybrid nature. However, the Onsager coefficient, the only free parameter in DDFT, is primarily derived empirically, limiting the accuracy and broad application of DDFT. Herein, we propose a machine learning-based, bottom-up workflow to directly extract the Onsager coefficient from molecular simulations, circumventing partly heuristic assumptions in traditional approaches.

Motif-driven dynamics and intermediates during unfolding of multi-domain BphC enzyme.

Understanding the folding mechanisms of multi-domain proteins is crucial for gaining insights into protein folding dynamics. The BphC enzyme, a key player in the degradation of polychlorinated biphenyls consists of eight identical subunits, each containing two domains, with each domain comprising two "βαβββ" motifs. In this study, we employed high-temperature molecular dynamics simulations to systematically analyze the unfolding dynamics of a BphC subunit.

Self-consistent electron density with shell structure using neural network-based Pauli potential.

The orbital-free density functional theory (OF-DFT) based method is a convenient tool to carry out electronic structure calculations scaling almost linearly with the number of electrons. However, the main impediment in the application of this method is the unavailability of the accurate form for the non-interacting kinetic energy functional in terms of electron density. The Pauli kinetic energy functional is the unknown part of the kinetic energy functional, and the corresponding Pauli potential appears in the governing Euler equation.

Modulation of the Second-Beyond Coordination Structure in Single-Atom Electrocatalysts for Confirmed Promotion of Ammonia Synthesis.

Although microenvironments surrounding single-atom catalysts (SACs) have been widely demonstrated to have a remarkable effect on their catalytic performances, it remains unclear whether the local structure beyond the secondary coordination shells works as well or not. Herein, we employed a series of metal-organic frameworks (MOFs) with well-defined and tunable second-beyond coordination spheres as model SAC electrocatalysts to discuss the influence of long-distance structure on the ammonia synthesis from nitrate, which were synthesized and denoted as Cu-NDI-X (X = NMe, H, F). It is first experimentally confirmed that the remote substitution of function groups beyond the secondary coordination sphere can remarkably affect the activity of ammonia synthesis.

Biphasic Coacervation Controlled by Kinetics as Studied by De Novo-Designed Peptides.

Coacervation is generally treated as a liquid-liquid phase separation process and is controlled mainly by thermodynamics. However, kinetics could make a dominant contribution, especially in systems containing multiple interactions. In this work, using peptides of (XXLY)SSSGSS to tune the charge density and the degree of hydrophobicity, as well as to introduce secondary structures, we evaluated the effect of kinetics on biphasic coacervates formed by peptides with single-stranded oligonucleotides and quaternized dextran at varying pH values.

Scalable Synthesis of 2D ErOCl with Sub-meV Narrow Emissions at Telecom Band.

Van der Waals (vdWs) materials are promising candidates for hetero-integration with silicon photonics toward miniaturization and integration. VdWs materials like molybdenum telluride and black phosphorus, despite being prominent, exhibit air sensitivity, and their room temperature emissions can be significantly broadened by tens of meV. Here, a self-encapsulation strategy is developed to scalably synthesize robust 2D vdWs ErOCl with sub-meV narrow emissions at the telecom C-band.

Self-Reconstruction of High Entropy Alloys for Efficient Alkaline Hydrogen Evolution.

Alkaline water (HO) electrolysis is currently a commercialized green hydrogen (H) production technology, yet the unsatisfactory hydrogen evolution reaction (HER) performance severely limits its energy conversion efficiency and cost reduction. Herein, PtRuFeCoNi high entropy alloys (HEAs) is synthesized and subsequently exploited electrochemically induced structural oxidation processes to construct self-reconfigurable HEAs, as an efficient alkaline HER catalyst. The optimized self-reconstructed PtRuFeCoNi HEAs with the HEAs and cobalt rutheniate interface (HEAs-CoRuO) exhibits excellent alkaline HER performance, requiring just 11.

Induction of Nanoscale Magnetic Ordering in Non-Ferrous Layered Double Hydroxides: Stabilizing Spintronic Electrocatalysis.

Inducing magnetic ordering in a non-ferrous layered double hydroxides (LDHs) instigates higher spin polarization, which leads to enhanced efficiency during oxygen evolution reaction (OER). In nano-sized magnetic materials, the concept of elongated grains drives domain alignment under the application of an external magnetic field. Hence, near the solid electrode interface, modified magnetohydrodynamics (MHD) positively impacts the electrocatalytic ability of non-ferrous nanocatalysts.

Donor-Interacting Arylated Carbazole Self-Assembled Monolayer Enables Highly Efficient and Stable Organic Photovoltaics.

Carbazole-derived self-assembled monolayers (SAMs) are promising materials for hole-extraction layer (HEL) in conventional organic photovoltaics (OPVs). Here, a SAM Cbz-2Ph derived from 3,6-diphenylcarbazole is demonstrated. The large molecular dipole moment of Cbz-2Ph allows the modulation of electrode work function to facilitate hole extraction and maximize photovoltage, thus improving the OPV performance.

Position Optimization of Bulky Tetraphenylsilane in Multiple Resonance Molecules for Highly Efficient Narrowband OLEDs.

Multiple resonance (MR)-type thermally activated delayed fluorescence (TADF) emitters have garnered significant interest due to their narrow full width at half maximum (FWHM) and high electroluminescence efficiency. However, the planar structures and large singlet-triplet energy gaps (ΔEs) characteristic of MR-TADF molecules pose challenges to achieving high-performance devices. Herein, two isomeric compounds, p-TPS-BN and m-TPS-BN, are synthesized differing in the connection modes between a bulky tetraphenylsilane (TPS) group and an MR core.

Revealing the Principles of Confining Electroplated Lithium beneath the CVD Grown Single Layer 2D Materials.

Owing to the nanoscale thickness, excellent mechanical and chemical stabilities, 2D materials including graphene and hexagonal boron nitride have emerged as promising artificial solid electrolyte interphase (SEI) candidates for lithium metal batteries. However, whether the implementation of 2D materials is beneficial to electrochemical performance remains controversial, and the key to confining the electroplated Li beneath the 2D materials remains elusive. Here, a nanocrystalline graphene (NG) film is synthesized on high-carbon Cu and the Li plating/stripping behavior on Cu grown with different 2D materials is investigated.

Utilizing deep learning to predict Alzheimer's disease and mild cognitive impairment with optical coherence tomography.

Introduction: Diagnostic performance of optical coherence tomography (OCT) to detect Alzheimer's disease (AD) and mild cognitive impairment (MCI) remains limited. We aimed to develop a deep-learning algorithm using OCT to detect AD and MCI.

Methods: We performed a cross-sectional study involving 228 Asian participants (173 cases/55 controls) for model development and testing on 68 Asian (52 cases/16 controls) and 85 White (39 cases/46 controls) participants.

Strong quantum nonlocality without entanglement in every -partition.

The orthogonal product set with quantum nonlocality can enhance the confidentiality of information without consuming entanglement resources. The confidentiality increases with the reinforcement of its nonlocality. However, the orthogonal product sets with the strongest nonlocality need an enormous number of quantum states.

Recent advances in nanomedicine design strategies for targeting subcellular structures.

The current state of cancer treatment has encountered limitations, with each method having its own drawbacks. The emergence of nanotechnology in recent years has highlighted its potential in overcoming these limitations. Nanomedicine offers various drug delivery mechanisms, including passive, active, and endogenous targeting, with the advantage of modifiability and shapability.

Carbon nanotubes at bilayer in-plane graphene/hBN with interlayer twist angles abnormally enhance its interlayer stress transfer.

A possibility of unprecedented architecture may be opened up by combining both vertical and in-plane heterostructures. It is fascinating to discover that the interlayer stress transfer, interlayer binding energy, and interlayer shear stress of bi-layer Gr/hBN with CNTs heterostructures greatly increase (more than 2 times) with increase the numbers of CNTs and both saturate at the numbers of CNTs = 3, but it causes only 10.92% decrease in failure strain.

Relationships of eating behaviors with psychopathology, brain maturation and genetic risk for obesity in an adolescent cohort study.

Unhealthy eating, a risk factor for eating disorders (EDs) and obesity, often coexists with emotional and behavioral problems; however, the underlying neurobiological mechanisms are poorly understood. Analyzing data from the longitudinal IMAGEN adolescent cohort, we investigated associations between eating behaviors, genetic predispositions for high body mass index (BMI) using polygenic scores (PGSs), and trajectories (ages 14-23 years) of ED-related psychopathology and brain maturation. Clustering analyses at age 23 years ( = 996) identified 3 eating groups: restrictive, emotional/uncontrolled and healthy eaters.

NIR-II photo-accelerated polymer nanoparticles boost tumor immunotherapy via PD-L1 silencing and immunogenic cell death.

Immune checkpoint blockade (ICB) therapy is a widely favored anti-tumor treatment, but it shows limited response to non-immunogenic "cold" tumors and suffers from drug resistance. Photodynamic therapy (PDT), as a powerful localized treatment approach, can convert a "cold tumor" into a "hot tumor" by inducing immunogenic cell death (ICD) in tumor cells, thereby enhancing tumor immunogenicity and promoting tumor immunotherapy. However, the effectiveness of PDT is largely hindered by the limited penetration depth into tumor tissues.

Cost-Effective Strategy of Enhancing Machine Learning Potentials by Transfer Learning from a Multicomponent Data Set on ænet-PyTorch.

Machine learning potentials (MLPs) offer efficient and accurate material simulations, but constructing the reference ab initio database remains a significant challenge, particularly for catalyst-adsorbate systems. Training an MLP with a small data set can lead to overfitting, thus limiting its practical applications. This study explores the feasibility of developing computationally cost-effective and accurate MLPs for catalyst-adsorbate systems with a limited number of ab initio references by leveraging a transfer learning strategy from subsets of a comprehensive public database.

Octaethyl vs Tetrabenzo Functionalized Ru Porphyrins on Ag(111): Molecular Conformation, Self-Assembly and Electronic Structure.

Metalloporphyrins on interfaces offer a rich playground for functional materials and hence have been subjected to intense scrutiny over the past decades. As the same porphyrin macrocycle on the same surface may exhibit vastly different physicochemical properties depending on the metal center and its substituents, it is vital to have a thorough structural and chemical characterization of such systems. Here, we explore the distinctions arising from coverage and macrocycle substituents on the closely related ruthenium octaethyl porphyrin and ruthenium tetrabenzo porphyrin on Ag(111).

Influence of Lewis basicity on the S induced synthesis of 0D CsPbBr hexagonal nanocrystals and its implications for optoelectronics.

Perovskite nanocrystals (NCs) with their excellent optical and semiconductor properties have emerged as primary candidates for optoelectronic applications. While extensive research has been conducted on the 3D perovskite phase, the zero-dimensional (0D) form of this promising material in the NC format remains elusive. In this paper, a new synthesis strategy is proposed.