This review aims to overview applications of computational methods, such as molecular
mechanics, molecular dynamics, Monte Carlo simulations, quantum mechanics, and …

Molecular modeling and simulation are invaluable tools for nanoscience that predict
mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide …

Due to their ultra-high thermal conductivity, carbon nanotubes (CNTs) have become a hot
spot for thermal enhancement materials. However, many researchers have found that the …

Gas molecules and interfaces with liquids and solids play a critical role in living organisms,
sorption, catalysis, and the environment. Monitoring adsorption and heterogeneous …

The simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics,
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …

Polymer-coated nanoparticles (NP) are commonly used as drug carriers or theranostic
agents. Their uptake rates are modulated by the interactions with essential serum proteins …

Face-centered cubic CrCoNi medium-entropy alloy (MEA) as one of the derivatives of
CoCrFeMnNi high-entropy alloy has drawn much attention due to its remarkable mechanical …

The shape of nanoparticles plays an essential role in the thermophysical properties of
nanofluids, yet their mechanisms and characteristics remain lacking in comprehensive …

In recent years, many efforts have been devoted to investigating the interaction of
nanoparticles (NPs) with lipid biomimetic interfaces, both from a fundamental perspective …

The traditional method of manufacturing foldable acrylate intraocular lenses (IOLs) involves
injection molding and ultraprecision diamond turning. Due to the lack of in-depth research …