Modern Charge-Density Analysis

• Corporate Author: SpringerLink (Online service)
• Other Authors: Gatti, Carlo (Editor), Macchi, Piero (Editor)
• Format: Electronic eBook
• Language: English
• Published: Dordrecht : Springer Netherlands, 2012.
• Subjects: Chemistry.; Inorganic chemistry.; Organic chemistry.; Physical chemistry.; Chemistry, Physical and theoretical.; Crystallography.; Materials science.; Theoretical and Computational Chemistry.; Materials Science, general.; Organic Chemistry.; Inorganic Chemistry.; Physical Chemistry.

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...

Table of Contents:

• 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.