Best Quantum Chemistry Books of 2025

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This graduate-level textbook, Modern Quantum Chemistry, provides a comprehensive introduction to advanced electronic structure theory. The book covers a range of ab initio approaches to calculate electronic structure and molecular properties. The book is self-contained, requiring only a solid undergraduate physical chemistry course. It includes over 150 exercises to help readers acquire a working knowledge of the material. The clear and well-written text is ideal for the second semester of a two-semester course in quantum chemistry or a special topics course. Overall, this book is an excellent resource for anyone looking to deepen their understanding of advanced electronic structure theory.

This book, titled "Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations," offers a thorough exploration of quantum theory and its application in chemistry. It covers the historical background and development of quantum theory, as well as its practical implementation in molecular spectroscopy and electronic structure computations. The book is well-suited for upper division undergraduates and first-year graduate students in chemistry, as it presents both the concepts and mathematics of elementary quantum mechanics in an accessible manner. The combination of introductory material with an in-depth discussion of spectroscopy and electronic structure methods makes this book an excellent resource for chemistry majors and graduate students. Overall, this book is an essential read for anyone interested in the intersection of quantum theory and chemistry.

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This updated edition of "Quantum Chemistry" by Donald McQuarrie is a must-have for anyone interested in the subject. With the proliferation of computational chemistry programs, the author presents step-by-step calculations of molecular properties using the SCF method and includes an entire chapter on the Hartree-Fock method. The book also encourages the use of an invaluable National Institute of Science and Technology (NIST) website for experimental data and ab initio calculations. The clear mathematical derivations and excellent problems make it a great resource for students. Overall, it is a bargain and highly acclaimed by the chemistry community.

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This textbook, Computational Physics: Simulation of Classical and Quantum Systems, provides a comprehensive introduction to numerical methods and their application to physical models. The book covers classical and modern algorithms, partial differential equations, equations of motion, and quantum wavepacket motion. It also includes a large number of computer experiments that can be tried out by readers with no programming skills. The third edition includes updated Monte Carlo methods, Krylov-space methods, and tools for time-frequency analysis. This is an excellent resource for graduate students and researchers in physics and related fields.

Molecular Quantum Mechanics is a comprehensive guide to the fundamental physical principles that explain how all matter behaves, including atoms and molecules. The book covers quantum models of atomic, molecular, and electronic structure, as well as discussions of spectroscopy and the electronic and magnetic properties of molecules. The latest advances in computational techniques are fully updated in this book, making it the ultimate resource for mastering the subject. The online resource center provides interactive worksheets for hands-on learning and solutions to selected exercises and problems. Overall, this book is an excellent resource for students and professionals in the field of quantum chemistry.

The Nature of the Chemical Bond is a comprehensive guide to the structure of molecules and crystals, as well as the chemical bond. Linus Pauling, a Nobel Prize winner in Chemistry, presents a non-mathematical approach to explaining the latest knowledge in the field as of 1960. The third edition includes new features such as a resonating-valence-bond theory and a discussion of hydrogen bonds in protein and nucleic acid structures. This book is a valuable resource for students and professionals in quantum chemistry.

This monograph is an essential reference for scientists and engineers who handle spin processes in their work. Ilya Kuprov, the author, explains the concept of spin from basic symmetries and provides an overview of theoretical and computational aspects of spin dynamics, including quantum optimal control and practical implementation advice for parallel computers. Kuprov is the principal developer of Spinach and has authored over 100 papers on quantum processes in various fields. This book is an excellent resource for those interested in physical chemistry.