Multiscale models and simulations play a significant role in the" Materials Genome Initiative".
This article reviews computational methods at spatial scale from quantum to microscopy …

Nanoscience is an area with increasing interest both in the physicochemical phenomena
involved and the potential applications such as silicon carbide films, carbon nanotubes …

The next three articles provide examples of success stories in computational materials
science. The papers are divided, loosely, in terms of length scales. Atomistic simulations …

Material properties emerge from phenomena on scales ranging from Angstroms to
millimeters, and only a multiscale treatment can provide a complete understanding …

Modeling has increasingly become a tool for better proactive design, besides being a
method to explain phenomena. In these functions it must be validated with experimental …

This book stems from the American Chemical Society symposium, Large Scale Molecular
Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that …

As a result of surging interest in finding fundamental descriptions for the strength and failure
properties of materials, and the exciting prospects of designing materials from their atomic …

Spatial inhomogeneity at some small length scale is the rule rather than the exception in
most physicochemical processes ranging from advanced materials' synthesis, to catalysis, to …

The exploration of materials and their properties has for some time evolved beyond the
Edisonian paradigm, in which one sets about an experimental investigation of the synthesis …

Computer simulations, based on ab initio, semi-empirical, or continuum approaches, are
now a widespread tool for benchmarking experimental measurements in many areas of …