{"product_id":"density-functional-methods-in-chemistry-and-materials-science-isbn-9780471967590","title":"Density-Functional Methods in Chemistry and Materials Science","description":"\u003cp\u003eUsed in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. \u003ci\u003eDensity Functional Methods in Chemistry and Materials Science\u003c\/i\u003e reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.\u003c\/p\u003e Partial table of contents:\u003cbr\u003e \u003cbr\u003e Acidity and Basicity: The Role of Electronegativity, Hardness and Softness (P. Geerlings, et al.).\u003cbr\u003e \u003cbr\u003e Some Recent Density-Functional Studies of Molecular Systems (M. Springborg).\u003cbr\u003e \u003cbr\u003e Clusters -\u003cbr\u003e A Density-Functional Story (R. Jones).\u003cbr\u003e \u003cbr\u003e Calculations of EPR Parameters and Radical-Matrix Interactions (L. Eriksson).\u003cbr\u003e \u003cbr\u003e Structural and Electronic Properties of Polymeric Systems (M. Springborg).\u003cbr\u003e \u003cbr\u003e Electronic Structure Calculations for Crystalline Materials (V. Eyert).\u003cbr\u003e \u003cbr\u003e Point Defects in Solids (M. Puska \u0026amp; M. Nieminen).\u003cbr\u003e \u003cbr\u003e Cluster Expansions: The Link Between Density-Functional Methods and Alloy Thermodynamics.\u003cbr\u003e \u003cbr\u003e Index.  Density-Functional Formalisms -\u003cbr\u003e Foundations, Limitations And Applications;\u003cbr\u003e Acidity and Basicity: The Role of Electronegativity;\u003cbr\u003e Hardness And Softness;\u003cbr\u003e Some Recent Density-Functional Studies of Molecular Systems;\u003cbr\u003e Density Functional Theory as a Practical Tool in Studies of Transition Metal Chemistry and Catalysis;\u003cbr\u003e Clusters -\u003cbr\u003e A Density Functional Story;\u003cbr\u003e Calculations of EPR Parameters and Radical-Matrix Interpretations;\u003cbr\u003e Density Functional Studies of Spin Coupled Transition Metal Dimer and Tetramer Complexes;\u003cbr\u003e Calculations of Chemical Processes in Solution by Density Functional and other Quantum Mechanical Techniques;\u003cbr\u003e Structural and Electronic Properties of Polymeric Systems;\u003cbr\u003e Electronic Structure Calculations for Crystalline Materials;\u003cbr\u003e Point Defects in Solids;\u003cbr\u003e Cluster Expansions: The Link Between Density Functional Methods and Alloy Thermodynamics. \u003cp\u003e\u003cb\u003eProf. Dr. Michael Springborg\u003c\/b\u003e heads up of the three groups in Physical Chemistry at the University of Saarland where the main activities concentrate on teaching and research.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47989039792357,"sku":"NP9780471967590","price":575.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9780471967590.jpg?v=1761782543","url":"https:\/\/k12savings.com\/products\/density-functional-methods-in-chemistry-and-materials-science-isbn-9780471967590","provider":"K12savings","version":"1.0","type":"link"}