Synopses & Reviews
Modern Charge-Density Analysis focuses on state-of-the-art methods and applications of electron-density analysis. It is a field traditionally associated with understanding chemical bonding and the electrostatic properties of matter. Recently, it has also been related to predictions of properties and responses of materials (having an organic, inorganic or hybrid nature as in modern materials and bio-science, and used for functional devices or biomaterials). Modern Charge-Density Analysis is inherently multidisciplinary and written for chemists, physicists, crystallographers, material scientists, and biochemists alike. It serves as a useful tool for scientists already working in the field by providing them with a unified view of the multifaceted charge-density world. Additionally, this volume facilitates the understanding of scientists and PhD students planning to enter the field by acquainting them with the most significant and promising developments in this arena.
Focusing on developments from the past 10-15 years, this volume presents an objective overview of the research in charge density analysis. The most promising methodologies are included, in addition to powerful interpretative tools and a survey of important areas of research.
About the Author
Carlo Gatti: Senior Research Scientist of CNR (Consiglio Nazionale delle Ricerche) at CNR-ISTM (Istituto di Scienze e Tecnologie Molecolari del CNR), via Golgi 19, 20133 Milano, Italy Piero Macchi: Piero Macchi privatdozent and group leader of chemical crystallography at the department of Chemistry and biochemistry of the University of Bern (Switzerland)
Table of Contents
1. Introductory chapter.- 2. Charge, spin, momentum densities and related properties from ab initio simulation of crystalline solids.- 3. Charge density and thermal motion analysis.- 4. Past, present and future of charge density and density matrix refinements.- 5. Charge density and beyond : the interplay between theory and experiment.- 6. The complementary worlds of space and momentum electron densities.- 7. Charge density topological approaches and beyond from a theoretical perspective.- 8. Real and reciprocal space properties as mirrored in charge density studies.- 9. Intermolecular interactions : bonding, energy and thermodynamics from charge density studies.- 10. Charge density studies and chemistry : why and what.- 11. Charge density in materials and energy science.- 12. Charge density in life sciences.- 13. Charge density for smart crystal engineering.- 14. Spin densities in materials science.- 15. Evolution of charge density, bonding and properties at high pressure.- 16. ELF and phase transitions.- 17. Multi-temperature charge density studies.- 18. Time dependent charge density studies.- 19. Charge density and chemical reactions.