Concepts and Methods in Modern Theoretical Chemistry

This volume explores electronic structure and reactivity in theoretical chemistry, offering insights valuable for both students and experienced researchers alike in Concepts and Methods in Modern Theoretical Chemistry.

The first volume of this two-part series, Concepts and Methods in Modern Theoretical Chemistry, delves into the intricate relationship between electronic structure and chemical reactivity. This volume is a valuable addition to the ongoing series Atoms, Molecules, and Clusters, featuring contributions from leading experts in their respective fields. The chapters are designed to help readers grasp how advanced concepts from ab initio quantum chemistry and density functional theory (DFT) can effectively describe and predict various chemical phenomena.

This book encompasses a broad spectrum of topics, including detailed discussions on the functional and conceptual aspects of DFT, the behavior of excited states, molecular electrostatic potentials, and intermolecular interactions. It also explores general theoretical principles and their applications to molecular systems, as well as the characteristics of clusters and solids, electronic stress, and differences in electron affinity. Further, it introduces innovative periodic tables and examines the significance of ionization potential within chemical contexts.

Written primarily for senior graduate students, the chapters are accessible yet rich in content, ensuring that even seasoned researchers can glean fresh insights from the expert perspectives provided. Concepts and Methods in Modern Theoretical Chemistry serves as an essential resource for anyone seeking to deepen their understanding of the fundamental principles governing atoms, molecules, and clusters.