Gatti, Carlo

Modern Charge-Density Analysis

Gatti, Carlo - Modern Charge-Density Analysis, ebook


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ISBN: 9789048138364
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Table of contents

1. A Guided Tour Through Modern Charge Density Analysis
Carlo Gatti, Piero Macchi

2. Electron Densities and Related Properties from the ab-initio Simulation of Crystalline Solids
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

Publication year
Page amount
23 pages
Natural Sciences

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