The reduced dimensionality makes low-dimensional nanomaterials possessing diverse
unusual size-dependent transport properties, due to the distinct quantum confinement …

Following the emergence of many novel two-dimensional (2D) materials beyond graphene,
interest has grown in exploring implications for fundamental physics and practical …

We derive expressions of interatomic force and heat current for many-body potentials such
as the Tersoff, the Brenner, and the Stillinger-Weber potential used extensively in molecular …

The behavior of classical and quantum many-particle systems out of equilibrium is among
the most prominent problems in modern statistical-mechanics. Besides its own interest for …

Energy transfer in small nano-sized systems can be very different from that in their
macroscopic counterparts due to reduced dimensionality, interaction with surfaces, disorder …

Strain engineering is one of the most promising and effective routes toward continuously
tuning the electronic and optic properties of materials, while thermal properties are generally …

The thermal conductivity of monolayer graphene is widely believed to surpass that of
diamond even for few-micron-size samples and was proposed to diverge with system size …

Two-dimensional materials have unusual phonon spectra due to the presence of flexural
(out-of-plane) modes. Although molecular dynamics simulations have been extensively …

Phosphorene, a single layer of black phosphorus, has attracted considerable attention
recently due to its intriguing structures and fascinating electronic properties. In particular, its …

This review highlights recent advances in machine learning (ML)‐assisted design of energy
materials. Initially, ML algorithms were successfully applied to screen materials databases …