Gatti, Carlo
Modern Charge-Density Analysis
1. A Guided Tour Through Modern Charge Density Analysis
Carlo Gatti, Piero Macchi
2. Electron Densities and Related Properties from the
Cesare Pisani, Roberto Dovesi, Alessandro Erba, Paolo Giannozzi
3. Modeling and Analysing Thermal Motion in Experimental Charge Density Studies
Anders Ø. Madsen
4. Spin and the Complementary Worlds of Electron Position and Momentum Densities
Jonathan A. Duffy, Malcom J. Cooper
5. Past, Present and Future of Charge Density and Density Matrix Refinements
Jean-Michel Gillet, Tibor Koritsanszky
6. Using Wavefunctions to Get More Information Out of Diffraction Experiments
Dylan Jayatilaka
7. Local Models for Joint Position and Momentum Density Studies
Jean-Michel Gillet
8. Magnetization Densities in Material Science
Béatrice Gillon, Pierre Becker
9. Beyond Standard Charge Density Topological Analyses
Angel Martín Pendás, Miroslav Kohout, Miguel Alvarez Blanco, Evelio Francisco
10. On the Interplay Between Real and Reciprocal Space Properties
Wolfgang Scherer, Georg Eickerling, Christoph Hauf, Manuel Presnitz, Ernst-Wilhelm Scheidt, Volker Eyert, Rainer Pöttgen
11. Intermolecular Interaction Energies from Experimental Charge Density Studies
Paulina M. Dominiak, Enrique Espinosa, János G. Ángyán
12. Chemical Information from Charge Density Studies
Ulrike Flierler, Dietmar Stalke, Louis J. Farrugia
13. Charge Density in Materials and Energy Science
Jacob Overgaard, Yuri Grin, Masaki Takata, Bo B. Iversen
14. A Generic Force Field Based on Quantum Chemical Topology
Paul L. A. Popelier
15. Frontier Applications of Experimental Charge Density and Electrostatics to Bio-macromolecules
Christian Jelsch, Sławomir Domagała, Benoît Guillot, Dorothee Liebschner, Bertrand Fournier, Virginie Pichon-Pesme, Claude Lecomte
16. Charge Densities and Crystal Engineering
Mark A. Spackman
17. Electron Density Topology of Crystalline Solids at High Pressure
John S. Tse, Elena V. Boldyreva
18. Bonding Changes Along Solid-Solid Phase Transitions Using the Electron Localization Function Approach
Julia Contreras-García, Miriam Marqués, Bernard Silvi, José M. Recio
19. Multi-temperature Electron Density Studies
Riccardo Destro, Leonardo Lo Presti, Raffaella Soave, Andrés E. Goeta
20. Transient Charge Density Maps from Femtosecond X-Ray Diffraction
Thomas Elsaesser, Michael Woerner
21. Charge Density and Chemical Reactions: A Unified View from Conceptual DFT
Paul A. Johnson, Libero J. Bartolotti, Paul W. Ayers, Tim Fievez, Paul Geerlings
Keywords: Chemistry, Theoretical and Computational Chemistry, Crystallography, Materials Science, general, Organic Chemistry, Inorganic Chemistry, Physical Chemistry
- Author(s)
- Gatti, Carlo
- Macchi, Piero
- Publisher
- Springer
- Publication year
- 2012
- Language
- en
- Edition
- 2012
- Page amount
- 23 pages
- Category
- Natural Sciences
- Format
- Ebook
- eISBN (PDF)
- 9789048138364