Density-Functional Methods in Chemistry and Materials Science

Klappentext Used 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. Density Functional Methods in Chemistry and Materials Science 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. Zusammenfassung Used 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. Inhaltsverzeichnis Density-Functional Formalisms - Foundations! Limitations And Applications; Acidity and Basicity: The Role of Electronegativity; Hardness And Softness; Some Recent Density-Functional Studies of Molecular Systems; Density Functional Theory as a Practical Tool in Studies of Transition Metal Chemistry and Catalysis; Clusters - A Density Functional Story; Calculations of EPR Parameters and Radical-Matrix Interpretations; Density Functional Studies of Spin Coupled Transition Metal Dimer and Tetramer Complexes; Calculations of Chemical Processes in Solution by Density Functional and other Quantum Mechanical Techniques; Structural and Electronic Properties of Polymeric Systems; Electronic Structure Calculations for Crystalline Materials; Point Defects in Solids; Cluster Expansions: The Link Between Density Functional Methods and Alloy Thermodynamics. ...

Dettagli sul prodotto

• Autori: M Springborg, Michael Springborg, Michael (University Konstanz Springborg, Springborg Michael
• Con la collaborazione di: Michael Springborg (Editore), Springborg Michael (Editore)
• Editore: Wiley, John and Sons Ltd
• Lingue: Inglese
• Formato: Copertina rigida
• Pubblicazione: 15.08.1997
• EAN: 9780471967590
• ISBN: 978-0-471-96759-0
• Pagine: 374
• Serie: Wiley Series in Theoretical Chemistry; Wiley Research Series in Theoretical Chemistry; Wiley Research Series in Theoretical Chemistry
• Categorie: Scienze naturali, medicina, informatica, tecnica > Chimica; Chemie, Physik, chemistry, Physics, Quantum Physics & Field Theory, Quantenphysik u. Feldtheorie, Computational Chemistry u. Molecular Modeling, Computational Chemistry & Molecular Modeling, Quantenchemie, Dichtefunktionalmethode