Concepts and Methods in Modern Theoretical Chemistry

This book offers a detailed exploration of electronic structure and reactivity, providing insights valuable for both students and experienced researchers. Concepts and Methods in Modern Theoretical Chemistry is a key resource.

The first volume in a two-part series, Concepts and Methods in Modern Theoretical Chemistry delves into the intricate structure and reactivity of chemical systems. It is a valuable addition to the series Atoms, Molecules, and Clusters, featuring contributions from leading experts in the field. The book provides a comprehensive exploration of how concepts from ab initio quantum chemistry and density functional theory (DFT) can be employed to describe, understand, and predict electronic structures and chemical behaviors.

Covering a broad spectrum of topics, Concepts and Methods in Modern Theoretical Chemistry includes in-depth discussions on DFT, particularly focusing on its functional and conceptual dimensions. The text also examines excited states, molecular electrostatic potentials, intermolecular interactions, and general theoretical aspects relevant to molecules. Additionally, it addresses clusters and solids, electronic stress, and the differences in electron affinity, among other essential themes.

Written primarily for senior graduate students, the book's chapters are accessible yet rich with insights that will also benefit seasoned researchers. This comprehensive resource serves as an essential tool for anyone looking to enhance their understanding of atoms, molecules, and clusters in the realm of modern theoretical chemistry.