{"product_id":"conceptual-density-functional-theory-2-volume-set-towards-a-new-chemical-reactivity-theory-9783527348435","title":"Conceptual Density Functional Theory, 2 Volume","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003e\u003cb\u003eConceptual Density Functional Theory\u003c\/b\u003e \u003cp\u003e\u003cb\u003eA unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity\u003c\/b\u003e \u003c\/p\u003e\u003cp\u003eThis two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity\/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization. \u003c\/p\u003e\u003cp\u003eEdited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as: \u003c\/p\u003e\u003cul\u003e\n\u003cli\u003eQualitative methods that are capable of rationalizing chemical concepts derived from theory and computation\u003c\/li\u003e\n\u003cli\u003eFundamental concepts like the computation of chemical bonding, weak interactions, and reactivity\u003c\/li\u003e\n\u003cli\u003eComputational approaches for chemical concepts in excited states, extended systems, and time-dependent processes\u003c\/li\u003e\n\u003c\/ul\u003e \u003cp\u003eTheoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.\u003c\/p\u003e\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003cp\u003ePART I. FOUNDATIONS\u003cbr\u003e Historic Overview\u003cbr\u003e Basic Functions of CDFT\u003cbr\u003e Basic Formulas of CDFT\u003cbr\u003e Basic Principles of CDFT\u003cbr\u003e  \u003c\/p\u003e\u003cp\u003ePART II. EXTENSIONS\u003cbr\u003e Excited state CDFT\u003cbr\u003e Degenerate State CDFT\u003cbr\u003e Spin CDFT\u003cbr\u003e Temperature Dependent CDFT\u003cbr\u003e Time-dependent CDFT\u003cbr\u003e Regioselectivity in CDFT\u003cbr\u003e Charge Transfer in CDFT\u003cbr\u003e Action Flux\u003cbr\u003e Mechanic Force\u003cbr\u003e HSAB \u0026amp; Beyond\u003cbr\u003e Information-Theoretic Approach\u003cbr\u003e The Linear Response Function and Alchemical Method\u003cbr\u003e Valence State Concepts and their Implications for Conceptual DFT\u003cbr\u003e Chemical Information\u003cbr\u003e Molecular Shape\u003cbr\u003e Bridging Conceptual Density Functional and Valence Bond Theories\u003cbr\u003e  \u003c\/p\u003e\u003cp\u003ePART III. APPLICATIONS\u003cbr\u003e Chemical Bonding \u003cbr\u003e Molecular Acidity, PCET, and Metal Specificity \u003cbr\u003e Reaction Mechanism\u003cbr\u003e Polar Cycloaddition Reactions: Reactivity and Site Selectivity\u003cbr\u003e Polymorphism\u003cbr\u003e Variation in Reactivity on Hydrogen Storage\u003cbr\u003e The Fukui Function in Extended Systems: Theory and Applications\u003cbr\u003e Fermi Softness in Surface Catalysis\u003cbr\u003e ABEEM Polarizable Force Field\u003cbr\u003e Charge Transfer and Polarization in Force Fields\u003cbr\u003e  \u003c\/p\u003e\u003cp\u003ePART IV. IMPLEMENTATIONS\u003cbr\u003e Realization of Conceptual Density Functional Theory and Information-Theoretic Approach in the Multiwfn Program\u003cbr\u003e ChemTools: Gain Chemical Insight from Quantum Chemistry Calculations\u003cbr\u003e\u003c\/p\u003e","brand":"Wiley-VCH Verlag GmbH","offers":[{"title":"Default Title","offer_id":49419452875095,"sku":"9783527348435","price":194.21,"currency_code":"GBP","in_stock":false}],"url":"https:\/\/bookcurl.com\/products\/conceptual-density-functional-theory-2-volume-set-towards-a-new-chemical-reactivity-theory-9783527348435","provider":"Book Curl","version":"1.0","type":"link"}