Molecular modeling techniques in material sciences

Published in 2005 by Dekker as part of their series on computational chemistry, this volume was compiled to address the growing intersection of molecular modeling and material science. During the early 2000s, the field was rapidly shifting from purely experimental methods to predictive digital simulation, and editor Jörg-Rüdiger Hill gathered contributions from experts to provide a foundational reference for researchers transitioning into these automated workflows.

The book serves as a technical manual, focusing on the practical application of software and algorithms to simulate atomic-level interactions within solids and polymers. Its design reflects the academic standards of the era, emphasizing rigorous methodology and clear pedagogical structure for graduate students and industrial engineers. It was received as a timely resource for laboratories looking to optimize material properties before synthesis, fitting into the broader transition toward high-throughput computational research.