Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …

Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

Abstract Two-dimensional (2D) semiconductors are promising channel materials for next-
generation field-effect transistors (FETs). However, it remains challenging to integrate …

Yade is an extensible open-source framework for discrete numerical models, focused on the
Discrete Element Method. The computation parts are written in c++ using a flexible object …

Thermal insulation under extreme conditions requires materials that can withstand complex
thermomechanical stress and retain excellent thermal insulation properties at temperatures …

The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …

NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …

Thermostats/barostats that maintain temperature/pressure as constant (on average) in
molecular dynamics (MD) simulations are essential for simulating isothermal-isochoric …

Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

We extend the modular AMBER lipid force field to include anionic lipids, polyunsaturated
fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell …