Structure Property Correlations for Nanoporous Materials

This book guides experimentalists in their design of nanoporous material using computer simulation methodologies. The book explores molecular modeling, placing a heavy focus on simpler methods such as Monte Carlo simulation and proposing easier technology for the bench chemist. It examines density functional theory (DFT) and local reactivity descriptors. It also discusses the synthesis of nanoporous materials, the structural characterization of materials, and the design of nanoporous materials. Dr. Chatterjee explores projected applications and concludes with a discussion of the catalytic activity of the nanoporous material and the reaction mechanism.