Tuning the electronic properties of WS/ScC heterostructures surface functionalization: a first-principles study.

This study, based on first-principles calculations using density functional theory (DFT), investigates the electronic properties of WS/ScC heterostructures regulated by surface functionalization with hydrogen (H) and fluorine (F) atoms. The WS/ScC heterostructure is composed of monolayer WS (a direct bandgap semiconductor) and monolayer ScC (a metallic MXene). In the absence of functionalization, strong interfacial coupling leads to the metallization of the WS layer, resulting in the metallic behavior of the heterostructure.

Effect of pressure on the thermoelectric performance of monolayer Janus MoSSe materials with different native vacancy defects.

The presence of vacancy defects in two-dimensional (2D) materials can substantially influence their thermoelectric performance. In this study, we employed first-principles methods combined with the non-equilibrium Green's functional formalisms (NEGF-DFT) to reveal the impact of pressure on the thermoelectric performance of monolayer Janus MoSSe without and with vacancy defects (V and V). The application of pressure can enhance the thermoelectric figure of merit () of a material without vacancy defects by significantly increasing the power factor (PF), and the can increase by nearly twice at room temperature (300 K).

Accurate identification of medulloblastoma subtypes from diverse data sources with severe batch effects by RaMBat.

As the most common pediatric brain malignancy, medulloblastoma (MB) includes multiple distinct molecular subtypes characterized by clinical heterogeneity and genetic alterations. Accurate identification of MB subtypes is essential for downstream risk stratification and tailored therapeutic design. Existing MB subtyping approaches perform poorly due to limited cohorts and severe batch effects when integrating various MB data sources.

SAMP: Identifying antimicrobial peptides by an ensemble learning model based on proportionalized split amino acid composition.

It is projected that 10 million deaths could be attributed to drug-resistant bacteria infections in 2050. To address this concern, identifying new-generation antibiotics is an effective way. Antimicrobial peptides (AMPs), a class of innate immune effectors, have received significant attention for their capacity to eliminate drug-resistant pathogens, including viruses, bacteria, and fungi.

Plasmonic nanoparticle sensors: current progress, challenges, and future prospects.

Plasmonic nanoparticles (NPs) have played a significant role in the evolution of modern nanoscience and nanotechnology in terms of colloidal synthesis, general understanding of nanocrystal growth mechanisms, and their impact in a wide range of applications. They exhibit strong visible colors due to localized surface plasmon resonance (LSPR) that depends on their size, shape, composition, and the surrounding dielectric environment. Under resonant excitation, the LSPR of plasmonic NPs leads to a strong field enhancement near their surfaces and thus enhances various light-matter interactions.

Enhanced Thermoelectric Properties of TiCO-Bismuthene-TiCO: Optimized Power Factor and Reduced Thermal Conductivity.

In this study, bismuthene was intercalated between bilayer TiCTx to induce significant modifications in its electronic and phonon structures, thereby enhancing its thermoelectric properties. First-principles calculations reveal that the insertion of bismuthene transforms the TiCO system from a semiconductor into a metal and optimizes the thermoelectric properties of bilayer TiCO by enhancing its power factor and reducing its lattice thermal conductivity. Under the first-principles calculation parameters used in this study, the ZT of the TiCO system increased from 0.

Indirect and direct electronic transitions and electron transport properties of van der Waals NbOCl.

In this paper, the optical and electron transport properties of the two-dimensional (2D) van der Waals (vdW) niobium oxide dichloride (NbOCl) crystal with extremely high second-order nonlinear coefficients are investigated theoretically. We found that the strong absorption of NbOCl in the infrared region is caused by the indirect transition accompanied by phonons and confirmed that the interaction between layers is very weak. However, the study of electron transport properties shows that the interlayer interaction of NbOCl has a certain degree of influence on the scalability of electrical and optical properties.

SAMP: Identifying Antimicrobial Peptides by an Ensemble Learning Model Based on Proportionalized Split Amino Acid Composition.

It is projected that 10 million deaths could be attributed to drug-resistant bacteria infections in 2050. To address this concern, identifying new-generation antibiotics is an effective way. Antimicrobial peptides (AMPs), a class of innate immune effectors, have received significant attention for their capacity to eliminate drug-resistant pathogens, including viruses, bacteria, and fungi.

Surface Plasmonic Core-Shell Nanostructures in Surface Enhanced Raman Scattering and Photocatalysis.

Core-shell nanostructures are a typical material design. Usually, it consists of a core wrapped in a shell. It has attracted much attention due to its tunable structure and composition, high surface area, and high programmability.

Charge transfer excitons and directional fluorescence of in-plane lateral MoSe-WSe heterostructures.

In this article, the linear and nonlinear optical properties of in-plane lateral MoSe-WSe heterostructures are theoretically investigated. The polarization-dependent strongest optical absorption in one-photon absorption occurs in charge transfer excited states, where electrons transfer from WSe to MoSe. This phenomenon is supported by the LUMO (lowest unoccupied molecular orbital) and HUMO (highest occupied molecular orbital) imaging obtained through scanning tunneling microscopy.

Modulating Thermoelectric Properties of the MoSe/WSe Superlattice Heterostructure by Twist Angles.

In the current era of limited resources, the matter of energy conversion holds significant importance. Thermoelectric materials possess the ability to transform thermal energy into electric power. Achieving an impressive thermoelectric figure of merit () necessitates the presence of a high power factor alongside low thermal conductivity.

Recent progress of MXene as an energy storage material.

Thanks to its adjustable interlayer distance, large specific surface area, abundant active sites, and diverse surface functional groups, MXene has always been regarded as an excellent candidate for energy storage materials, including supercapacitors and ion batteries. Recent studies have also shown that MXene can serve as an efficient hydrogen storage catalyst. This review aims to summarize the latest research achievements in the field of MXene, especially its performance and application in energy storage.

Spectral Analysis on Cuba-Lumacaftor: Cubane as Benzene Bioisosteres of Lumacaftor.

In this paper, we theoretically investigate the electronic structure and physical properties of cuba-lumacaftor, cubane as benzene bioisosteres of lumacaftor, stimulated by recent experimental reports [Wiesenfeldt M. P.; Nature2023, 618, 513-518].

Electronic, optoelectronic, and thermoelectric properties of single molecular devices of 2D fullerenes with zigzag graphene nanoribbons as electrodes.

Zigzag graphene nanoribbons (GNRs) were selected as electrodes, and the electron transport properties, optical properties, and thermoelectric properties of four fullerene cluster-based molecular devices were studied. By applying different voltages on them, their - curves exhibited the multiple negative differential resistance (NDR) effect and the platform effect, which are described in more detail using their density of states (DOS) and projected density of states (PDOS). The results of rotating two types of (C) molecules verify that both the NDR and the platform effects are essential characteristics of them.

Spectral Physics of Stable Cu(III) Produced by Oxidative Addition of an Alkyl Halide.

In this paper, we theoretically investigated spectral physics on Cu(III) complexes formed by the oxidative addition of α-haloacetonitrile to ionic and neutral Cu(I) complexes, stimulated by recent experimental reports. Firstly, the electronic structures of reactants of α-haloacetonitrile and neutral Cu(I) and two kinds of products of Cu(III) complexes are visualized with the density of state (DOS) and orbital energy levels of HOMO and LUMO. The visually manifested static and dynamic polarizability as well as the first hyperpolarizability are employed to reveal the vibrational modes of the normal and resonance Raman spectra of two Cu(III) complexes.

Emerging Characteristics and Properties of Moiré Materials.

In recent years, scientists have conducted extensive research on Moiré materials and have discovered some compelling properties. The Moiré superlattice allows superconductivity through flat-band and strong correlation effects. The presence of flat bands causes the Moiré material to exhibit topological properties as well.

Mechanisms of chiral plasmonics-Scattering, absorption, and photoluminescence.

Chirality is a concept that one object is not superimposable on its mirror image by translation and rotation. In particular, chiral plasmonics have been widely investigated due to their excellent optical chiral properties, and have led to numerous applications such as optical polarizing element etc. In this study, we develop a model based on the concept of the interaction between harmonic oscillators to investigate and explain the optical chiral mechanisms of strongly coupled metal nanoparticles (MNPs).

Construction and characterization of microsatellite markers for the Schistosoma japonicum isolate from a hilly area of China based on whole genome sequencing.

Schistosoma japonicum had once caused the greatest disease burden in China and has still been transmitted in some hilly areas, for example, in Shitai of Anhui province, where rodents are projected to be the main reservoir. This may lead to a critical need of molecular tools with high efficiency in monitoring the dynamic of the rodent-associated S. japonicum, as an appropriate amount of schistosome input can re-establish its life cycle in a place with snails and then result in the re-emergence of schistosomiasis.

Carbon nanobelts with zigzag and armchair edge and interlocked carbon nanobelts for chirality.

This paper presents a theoretical study on the optical properties of carbon nanobelts with zigzag and armchair edges, as well as interlocked carbon nanobelts for chirality. The results demonstrate that two photon absorption (TPA) and electronic circular dichroism (ECD) techniques can effectively differentiate carbon nanoribbons with different boundaries, revealing their relationship and distinguishing features. The findings from this research contribute to a better comprehension of carbon nanoribbons, mechanically interlocked molecules, and chirality.

Spectral analysis of oxidation on localized surface plasmon resonance of copper nanoparticles thin film.

Copper nanoparticles (CuNPs) possess localized surface plasmon resonance (LSPR) effect. Cu thin films composed of individual CuNPs exhibit stronger LSPR than the individual CuNPs due to the LSPR coupling among CuNPs. However, CuNPs are easy to be oxidized, which results in the rapid LSPR damping of the CuNPs thin films.

Plexcitonics: plasmon-exciton coupling for enhancing spectroscopy, optical chirality, and nonlinearity.

Plexcitonics is a rapidly developing interdisciplinary field that holds immense potential for the creation of innovative optical technologies and devices. This field focuses on investigating the interactions between plasmons and excitons in hybrid systems. In this review, we provide an overview of the fundamental principles of plasmonics and plexcitonics and discuss the latest advancements in plexcitonics.

Planar π-extended all-armchair edge topological cycloparaphenylenes.

It is important to reveal the optical properties and physical mechanisms of electron transitions within planar π-extended cycloparaphenylenes (CPPs) with full armchair edge topology in nanoscience and nanotechnology. The optical properties of the planar π-extended ring stripped from the Au(111) surface are theoretically studied, based on the latest experimental synthesis [ 2022, , 871]. Our calculation results indicate that there is a blue-shift of absorption peaks in non-planar systems compared with planar systems.