03651nam a22003854u 4500 10.1002/9783527843435 Wiley 20251030120307.0 cr nn 008mam|a 240517t2024||||xxu fs| |0|| 0|eng|| 9783527843435 electronic 10.1002/9783527843435 doi eng Liu, Shubin aut 91519 Exploring Chemical Concepts Through Theory and Computation [electronic resource] Shubin Liu 1 Wiley 2024 Wiley 2024 592pp.; text txt rdacontent computer c rdamedia online resource cr rdacarrier text file rdaft PDF Deep, theoretical resource on the essence of chemistry, explaining a variety of 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, 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. Computational Chemistry & Molecular Modeling 91520 Quantum Chemistry 64531 Mathematical & Computational Physics 91336 chemistry theory; chemistry concepts; chemistry frameworks; chemical bonding; partial charges; atoms; molecules; oxidation states; aromaticity; antiaromaticity; acidity; basicity; HSAB; electrophilicity; nucleophilicity; charge transport; machine learning Printed edition: 9783527352487 https://doi.org/10.1002/9783527843435 Wiley Online Library https://onlinelibrary.wiley.com/action/showBook?doi=10.1002%2F9783527843435 Wiley Online Library Cover Image https://onlinelibrary.wiley.com/cms/asset/53f3b227-71f6-4a65-b951-cb0f598fa5a7/9783527843435.cover.gif Wiley Online Library 66984 66984