Conceptual Density Functional Theory 1st edition (first edition)

About this book

Conceptual Density Functional Theory 1st edition by Shubin Liu explores how density functional theory can be used to understand and predict chemical reactivity. The work connects theoretical chemistry with computational and experimental observations, helping students, researchers, and professionals examine chemical concepts through electron density based approaches and qualitative computational methods.

The 1st edition covers the foundations and formalism of conceptual density functional theory, chemical potential, electronegativity, hardness and softness, Fukui functions, reactivity descriptors, molecular electronic structure, chemical bonding, acidity and basicity, covalent and intermolecular interactions, and relationships between density based quantities and molecular orbital concepts. It also examines excited states, extended systems, time dependent processes, catalytic applications, and computational approaches to interpreting chemical behavior.

This book is especially useful for Theoretical Chemistry Students, Computational Chemistry Students, Physical Chemistry Students, Quantum Chemistry Students, Graduate Chemistry Students, Chemical Physics Students, Materials Science Researchers, Molecular Modeling Researchers, and scientists applying electronic structure calculations to chemical problems. It can also support advanced research involving reaction mechanisms, catalyst design, molecular properties, and quantitative analysis of chemical reactivity.

For students and professionals who want to connect quantum chemical theory with practical predictions of bonding, molecular properties, and reactivity, this 2 volume set provides an advanced framework for understanding modern conceptual DFT. The 1st edition, 2022 is available as a searchable PDF enhanced digital version with instant access, so you can begin using it immediately for graduate coursework, computational research, theoretical chemistry study, or professional reference.