The concept of multiscale modelling has emerged over the last few decades to describe
procedures that seek to simulate continuum-scale behaviour using information gleaned from …

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

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

The current paradigm considers the control of the MOF/polymer interface mostly for
achieving a good compatibility between the two components to ensure the fabrication of …

Although molecular dynamics simulations have become a useful tool in essentially all fields
of chemistry, condensed matter physics, materials science, and biology, there is still a large …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Research on pyrolysis mechanisms has attracted significant attention as they can efficiently
assist in coal resource utilization. Although experimental techniques have significant …

Nanostructured materials contain an extremely high density of interfaces. The properties of
these materials when exposed to extreme conditions of radiation dose, stress, deformation …

Quantum mechanics‐based ab initio molecular dynamics (MD) simulation schemes offer an
accurate and direct means to monitor the time evolution of materials. Nevertheless, the …

Modeling and simulation is transforming modern materials science, becoming an important
tool for the discovery of new materials and material phenomena, for gaining insight into the …