Modern Charge-Density Analysis -

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Résumé :
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.

Biographie:
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)

Sommaire:

A guided tour through modern charge density analysis.- Electron densities and related properties from the ab-initio simulation of crystalline solids.- Modeling and analysing thermal motion in experimental charge density studies.- Spin and the Complementary Worlds of Electron Position and Momentum Densities.- Past, present and future of charge density and density matrix refinements.- Using wavefunctions to get more information out of diffraction experiments.- Local Models for Joint Position and Momentum Density Studies.- Magnetization densities in material science.- Beyond Standard Charge Density Topological Analyses.- On the Interplay Between Real and Reciprocal Space Properties.- Intermolecular interaction energies from experimental charge density studies.- Chemical Information from Charge Density Studies.- Charge density in materials and energy science.- A generic force field based on Quantum Chemical Topology.- Frontier Applications of Experimental Charge Density and Electrostatics? to Bio-Macromolecules.- Charge densities and crystal engineering.- Electron Density Topology of Crystalline Solids at High Pressure.- Bonding changes along solid-solid phase transitions using the Electron Localization Function approach.- Multi-temperature electron density studies.- Transient Charge Density Maps from Femtosecond X-Ray Diffraction.- Charge density and chemical reactions: a unified view from Conceptual DFT.