| Description |
1 online resource (xxiii, 783 pages) : illustrations |
| Contents |
A guided tour through modern charge density analysis / Carlo Gatti and Piero Macchi -- Electron densities and related properties from the ab-initio simulation of crystalline solids / Cesare Pisani [and others] -- Modeling and analysing thermal motion in experimental charge density studies / Anders Ø. Madsen -- Spin and the complementary worlds of electron position and momentum densities / Jonathan A. Duffy and Malcom J. Cooper -- Past, present and future of charge density and density matrix refinements / Jean-Michel Gillet and Tibor Koritsanszky -- Using wavefunctions to get more information out of diffraction experiments / Dylan Jayatilaka -- Local models for joint position and momentum density studies / Jean-Michel Gillet -- Magnetization densities in material science / Béatrice Gillon and Pierre Becker -- Beyond standard charge density topological analyses / Angel Martín Pendás [and others] -- On the interplay between real and reciprocal space properties / Wolfgang Scherer [and others] -- Intermolecular interaction energies from experimental charge density studies / Paulina M. Dominiak, Enrique Espinosa and János G. Ángyán -- Chemical information from charge density studies / Ulrike Flierler, Dietmar Stalke and Louis J. Farrugia -- Charge density in materials and energy science / Jacob Overgaard [and others] -- A generic force field based on quantum chemical topology / Paul L.A. Popelier -- Frontier applications of experimental charge density and electrostatics to bio-macromolecules / Christian Jelsch [and others] -- Charge densities and crystal engineering / Mark A. Spackman -- Electron density topology of crystalline solids at high pressure / John S. Tse and Elena V. Boldyreva -- Bonding changes along solid-solid phase transitions using the electron localization function approach / Julia Contreras-Garcia [and others] -- Multi-temperature electron density studies / Riccardo Destro [and others] -- Transient charge density maps from femtosecond X-ray diffraction / Thomas Elsaesser and Michael Woerner -- Charge density and chemical reactions: a unified view from conceptual DFT / Paul A. Johnson [and others] |
| Summary |
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). The first part of the book includes theoretical and methodological chapters which provide a wide ranging and up-to-date overview of the physics behind charge-density distribution and the most advanced methods to model and interpret it (from theory or experiment). In the second part, applications in several fields are presented ranging from Biomacromolecules to Energetic Materials. The effects of external stress (e.g. produced by temperature, pressure or photo-excitation) and the resultant electron-density response are analyzed. Implications for chemistry, biology and material science are described with an outlook on future developments. The ever-growing impact of charge-density analysis on modern fields of research including supramolecular chemistry, crystal engineering, complex magnetic materials, molecular reactivity and recognition is strongly featured. 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 |
| Analysis |
Chemistry |
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Chemistry, Physical organic |
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Crystallography |
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Materials |
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Theoretical and Computational Chemistry |
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Materials Science, general |
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Organic Chemistry |
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Inorganic Chemistry |
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Physical Chemistry |
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computationele chemie |
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computational chemistry |
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fysische chemie |
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materiaalkunde |
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materials science |
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ladingsdichtheid |
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charge density |
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Chemistry (General) |
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Chemie (algemeen) |
| Bibliography |
Includes bibliographical references and index |
| Subject |
Electron distribution.
|
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Crystallography.
|
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SCIENCE -- Physics -- Crystallography.
|
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Science des matériaux.
|
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Chimie.
|
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Crystallography
|
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Electron distribution
|
| Form |
Electronic book
|
| Author |
Gatti, Carlo
|
|
Macchi, Piero
|
| ISBN |
9789048138364 |
|
9048138361 |
|
