Accurate force fields are necessary for predictive molecular simulations. However,
developing force fields that accurately reproduce experimental properties is challenging …

High‐temperature flexible polymer dielectrics are critical for high‐power‐density energy
storage and conversion under harsh operating conditions. These types of dielectrics will …

Ultrathin MoS2 has shown remarkable characteristics at the atomic scale with an immutable
disorder to weak external stimuli. Ion beam modification unlocks the potential to selectively …

A technique for constructing force fields based on the use of genetic algorithms is proposed.
It is used to generate a force field designed to simulate multi-walled WS 2 nanotubes, which …

Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid
interfaces. Their characteristics depend on the elastic properties of the solid. Combining …

A technique for constructing force fields based on the use of genetic algorithms is proposed,
which is aimed at parameterization of potentials intended for computer simulation of …

In the context of classical molecular simulations, the accuracy of a force field is highly
influenced by the values of the relevant simulation parameters. In this work, a parameter …

The failure mechanisms of materials at different length scales, from the atomic to the
macroscopic scale, pose a grand challenge for applications in biomaterials, aerospace …

The phaseout of high global warming potential refrigerants has environmental, economic,
and engineering implications. These refrigerants are often azeotropic mixtures of high value …

In this paper, we present a new force field (FF) parameterization method with direct matching
of crystal structures and atomic charges optimization in end-to-end differentiable manner …