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
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science
and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics,
and molecular dynamics (MD).
Features of this book:
• Presents advances in methodologies, introduces quantum
methods and lists new techniques for classical MD
• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates,
liquid crystals, polymers
• Provides chemical reactions, interfaces, catalysis, surface phenomena and solids
Although the book
is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods
and techniques, followed by several important applications.
Included in series
Theoretical and Computational Chemistry
