Exploring Chemical Concepts Through Theory and Computation

Deep, theoretical resource on the essence of chemistry, explaining the sixteen most important concepts including redox states and bond types

Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task.

The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today’s data-driven and application-oriented science.

Exploring Chemical Concepts Through Theory and Computation discusses topics including:

• Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity
• Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis
• Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition
• Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, and as well as key connections between related concepts

Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.

Dr. Shubin Liu, PhD, is a Senior Computational Scientist at the Research Computing Center and an Adjunct Professor in the Department of Chemistry, University of North Carolina at Chapel Hill. He has been an independent researcher since 2000, focusing on developing a chemical reactivity theory using density functional theory language. Dr. Liu has authored over 270 peer-reviewed publications and is recognized in the field by various scientific awards including the Wiley-IJQC Young Investigator Award. He edited the book Conceptual Density Functional Theory, published by Wiley-VCH in April 2022, and initiated and co/organized the series of international symposiums on >Chemical Concepts from Theory and Computation> (CCTC).