Two-Dimensional Transition Metal Dichalcogenides: A Theory and Simulation Perspective.

Two-dimensional transition metal dichalcogenides (2D TMDs) are a promising class of functional materials for fundamental physics explorations and applications in next-generation electronics, catalysis, quantum technologies, and energy-related fields. Theory and simulations have played a pivotal role in recent advancements, from understanding physical properties and discovering new materials to elucidating synthesis processes and designing novel devices. The key has been developments in theory, deep learning, molecular dynamics, high-throughput computations, and multiscale methods.

Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes.

Recent advances in low-dimensional materials have enabled the synthesis of single-walled carbon nanotubes encapsulated in hexagonal boron nitride (BN) nanotubes (SWCNT@BNNT), creating one-dimensional van der Waals (vdW) heterostructures. However, controlling the quality and crystallinity of BNNT on the surface of SWCNTs using chemical vapor deposition (CVD) remains a challenge. To better understand the growth mechanism of the BNNT in SWCNT@BNNT, we conducted molecular dynamics (MD) simulations using empirical potentials.

Rabies Vaccination for Sheep and Goats: Influence of Booster on Persistence of Antibody Response.

Infrequent rabies cases occur in Israel, endangering humans and animals. While dogs receive mandatory vaccinations, farm animals are vaccinated voluntarily. However, optimal vaccination protocol for small ruminants is lacking.

A Quantum Mechanical MP2 Study of the Electronic Effect of Nonplanarity on the Carbon Pyramidalization of Fullerene C.

Among C's diverse functionalities, its potential application in CO sequestration has gained increasing interest. However, the processes involved are sensitive to the molecule's electronic structure, aspects of which remain debated and require greater precision. To address this, we performed structural optimization of fullerene C using the QM MP2/6-31G* method.

Mechanisms of Defect-Mediated Memristive Behavior in MoS Monolayer.

The switching dynamics of a Au∥V@MoS atomristor is explored by first-principles computations of the atomic-configuration energy and electron transport. It is found that external bias can reduce the energy barrier between the two (high- and low-) conduction states, to achieve nonvolatile resistive switching. We find that the force acting on the switching atom is a combination of electrostatic force (while its charge is induced both electrostatically and chemically) and also by electron-wind, whose effect may hinder the writing process at larger bias.