Edited by
Perla Balbuena, Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA
Jorge Seminario, Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA
Description
Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These
advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature
size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design
and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods
from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented
by coarse-graining and continuum methods. Also included is an overview of how the development of these computational tools has enabled
the possibility of exploring nanoscopic details and using such information for the prediction of physical and chemical properties that
are not always possible to be obtained experimentally.
Included in series
Theoretical and Computational Chemistry
Audience:
For all researchers involved in computational chemistry or nanotechnology.
