Handbook of Electronic Structure Theory: Methods and Applications - Softcover

Softcover

ISBN 10: 0443265968 ISBN 13: 9780443265969

Publisher: Elsevier Science, 2026

Synopsis

Handbook of Electronic Structure Theory: Methods and Applications provides a much-needed learning resource that collects and demonstrates the various key methods involved in electronic structure theory, the feasibility and reliability of electronic structure calculations, and their applications using computational chemistry. With a particular focus on the most modern and recent problems that are typically poorly covered in existing, largely outdated book literature, this handbook is designed with early career researchers in mind. It is written primarily for masters, PhD, and postdoctoral students in theoretical and computational chemistry as well as experimental researchers wishing to apply quantum chemical methods in a critical way.

Elements like summary boxes, worked examples, and downloadable datasets make this a holistic guide to the topic for learners from different backgrounds who require a deeper understanding of electronic structure theory. Sections focus on critical core theories, the most important recent developments, and future directions, including key topics such as the electronic excited states and the harnessing of machine learning. Finally, the book collects a range of key case study examples of applications, such as in biomolecules, in spectroscopy, and for use in catalysis, amongst others.

• Provides comprehensive coverage of electronic structure theory and its application using computational chemistry
• Written with consistent structure and pedagogical elements to maximize learning and understanding
• Focuses on modern and the most recent problems and challenges in electronic structure theory (which have been poorly covered in existing books and literature)

About this title

About the Authors

Majdi Hochlaf is a Distinguished Professor of Molecular Physics and Physical and Theoretical Chemistry at the Gustave Eiffel University, Champs-sur-Marne, France where he has taught since 1996. He is expert on electronic structure methods and their use for the generation of multi-dimensional potential energy surfaces of isolated and embedded molecular systems and their accurate spectroscopies.

Vincenzo Barone has served as a Full Professor in Theoretical and Computational Chemistry at the Scuola Normale Superiore, Italy, since 2008. He graduated in chemistry (1976, summa cum laude), he continued his education at the Universities of Marseille, Grenoble, Paris, Erlangen-Nurnberg, Montreal and Berkeley. He became Associate Professor in 1982 and Full Professor in Physical Chemistry in 1994 at the Federico II University of Naples, Italy.

From the Back Cover

Handbook of Electronic Structure Theory provides a much-needed learning resource that collects and demonstrates the various key methods involved in electronic structure theory, the feasibility and reliability of electronic structure calculations and their applications using computational chemistry, with a particular focus on the most modern and recent problems which are poorly covered in existing, largely outdated book literature. This handbook is designed with early career researcher learning in mind by aiming to provide a careful, structured, coherent, measured, and incremental presentation of the subject matter as well as appropriate problems and worked tutorial examples. Elements like summary boxes, worked examples, and downloadable data sets make this a holistic guide to the topic for learners from different backgrounds who require a deeper understanding of electronic structure theory.

Part I one of the book focuses on the critical core theories, before Part II moves on to some of the most important recent developments and their potential future directions, including key topics such as the electronic excited states and the harnessing of machine learning. Finally, Part III then collects a range of key case study examples of applications such as for biomolecules, in spectroscopy, or for use in catalysis amongst others.

Handbook of Electronic Structure Theory is written primarily for masters, PhD, and postdoctoral students in theoretical and computational chemistry as well as experimental researchers wishing to apply quantum chemical methods in a critical way. The book will also have significant relevance to those studying and teaching in the adjacent fields of computational physics, materials science, and astrochemistry, who are making use of electronic structure methods. It is also likely to be of interest to chemists working on designing new materials and compounds targeting industrial and environmental applications such as catalysis, energy harvesting or green chemistry.

Edition details

• Publisher: Elsevier Science
• Publication date: 2026
• Language: English
• ISBN 10: 0443265968
• ISBN 13: 9780443265969
• Binding: Paperback
• Number of pages: 760
• Editor: Hochlaf Majdi, Barone Vincenzo