{"product_id":"9783527352487","title":"Exploring Chemical Concepts Through Theory and Computation","description":"\u003ch1\u003eExploring Chemical Concepts Through Theory and Computation\u003c\/h1\u003e\u003ch3\u003eShubin Liu\u003c\/h3\u003e\u003cdiv\u003e\u003cb\u003eScience \/ Chemistry \/ Physical \u0026amp; Theoretical\u003c\/b\u003e\u003c\/div\u003e\u003cbr\u003e\u003cdiv\u003e\n\u003cp\u003e \u003cb\u003eDeep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond types\u003c\/b\u003e \u003c\/p\u003e\n\u003cp\u003e\u003ci\u003eExploring Chemical Concepts Through Theory and Computation \u003c\/i\u003eprovides 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. \u003c\/p\u003e\n\u003cp\u003eThe 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. \u003c\/p\u003e\n\u003cp\u003e\u003ci\u003eExploring Chemical Concepts Through Theory and Computation \u003c\/i\u003ediscusses topics including: \u003c\/p\u003e\n\u003cul\u003e\n\u003cli\u003eOrbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity\u003c\/li\u003e\n\u003cli\u003eElectronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis\u003c\/li\u003e\n\u003cli\u003eElectrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition\u003c\/li\u003e\n\u003cli\u003eChemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related concepts\u003c\/li\u003e\n\u003c\/ul\u003e \u003cp\u003eAimed at both novice and experienced computational, theoretical, and physical chemists, \u003ci\u003eExploring Chemical Concepts Through Theory and Computation \u003c\/i\u003eis an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.\u003c\/p\u003e\n\u003c\/div\u003e\u003cdiv\u003e \u003cp\u003e\u003cb\u003eDr. Shubin Liu, PhD,\u003c\/b\u003e 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 \u003ci\u003eConceptual Density Functional Theory,\u003c\/i\u003e published by Wiley-VCH in April 2022, and initiated and co\/organized the series of international symposiums on \u003ci\u003eChemical Concepts from Theory and Computation (CCTC)\u003c\/i\u003e.\u003c\/p\u003e\n\u003c\/div\u003e\u003cbr\u003e\u003ctable\u003e\n\u003ctr\u003e\n\u003ctd\u003ePublication Date: \u003c\/td\u003e\n\u003ctd\u003e31 December 2024\u003c\/td\u003e\n\u003c\/tr\u003e\n\u003ctr\u003e\n\u003ctd\u003ePublisher: \u003c\/td\u003e\n\u003ctd\u003eWiley\u003c\/td\u003e\n\u003c\/tr\u003e\n\u003ctr\u003e\n\u003ctd\u003eImprint: \u003c\/td\u003e\n\u003ctd\u003eWiley-VCH\u003c\/td\u003e\n\u003c\/tr\u003e\n\u003ctr\u003e\n\u003ctd\u003eISBN-13: \u003c\/td\u003e\n\u003ctd\u003e9783527352487\u003c\/td\u003e\n\u003c\/tr\u003e\n\u003ctr\u003e\n\u003ctd\u003eFormat: \u003c\/td\u003e\n\u003ctd\u003eHardback\u003c\/td\u003e\n\u003c\/tr\u003e\n\u003ctr\u003e\n\u003ctd\u003ePage Count: \u003c\/td\u003e\n\u003ctd\u003e592\u003c\/td\u003e\n\u003c\/tr\u003e\n\u003ctr\u003e\n\u003ctd\u003eWeight (oz): \u003c\/td\u003e\n\u003ctd\u003e24.0\u003c\/td\u003e\n\u003c\/tr\u003e\n\u003c\/table\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":44378677248140,"sku":"9783527352487","price":189.0,"currency_code":"USD","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0710\/9545\/1788\/files\/9783527352487.jpg?v=1780617261","url":"https:\/\/lateknightbooks.com\/products\/9783527352487","provider":"Late Knight Books and Services, LLC","version":"1.0","type":"link"}