1. R.G. Pearson Chemical Hardness - An Historical Introduction 2. P.K. Chattaraj Density Functional Theory of Chemical Hardness 3. J.L. Gazqu z Hardness and Softness in Density Functional Theory 4. L. Komorowski Hardness Indices for Free and Bonded Atoms 5. N.H. March The Ground-State Energy of Atomic and Molecular Ions and Its Variation with the Number of Elections 6. K. Sen Isoelectronic Changes in energy, Electronegativity, and Hardness in Atoms via the Calculations of 7. P. Politzer, J.S. Murray, M.E. Grice Charge Capacities and Shell Structures of Atoms 8. R. F. Nalewajski The Hardness Based Molecular Charge Sensitivities and Their Use in the Theory of Chemical Reactivity 9. B.G. Baekelandt, R. A. Schoonheydt, W.J. Mortier The EEM Approach to Chemical Hardness in Molecules and Solids: Fundamentals and Applications 10. J.A. Alonso, L. C. Balbas Hardness of Metallic Clusters

An insightful analysis of confined chemical systems for theoretical and experimental scientists Chemical Reactivity in Confined Systems: Theory and Applications presents a theoretical basis for the molecular phenomena observed in confined spaces. The book highlights state-of-the-art theoretical and computational approaches, with a focus on obtaining physically relevant clarification of the subject to enable the reader to build an appreciation of underlying chemical principles. The book includes real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation. Chapters include discussions on recent developments related to several host-guest systems, including cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes, and carbon nanotubes. Readers will learn how to carry out new calculations to understand the physicochemical behavior of confined quantum systems. Topics covered include: A thorough introduction to global reactivity descriptors, including electronegativity, hardness, and electrophilicity An exploration of the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory A practical discussion of spin dependent reactivity and temperature dependent reactivity Concise treatments of population analysis, reaction force, electron localization functions, and the solvent effect on reactivity Perfect for academic researchers and graduate students in theoretical and computational chemistry and confined chemical systems, Chemical Reactivity in Confined Systems: Theory and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.