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Modern Charge-Density Analysis

  • Carlo Gatti
  • Piero Macchi

Table of contents

  1. Front Matter
    Pages i-xxiii
  2. Carlo Gatti, Piero Macchi
    Pages 1-78
  3. Cesare Pisani, Roberto Dovesi, Alessandro Erba, Paolo Giannozzi
    Pages 79-132
  4. Jonathan A. Duffy, Malcom J. Cooper
    Pages 165-180
  5. Jean-Michel Gillet, Tibor Koritsanszky
    Pages 181-211
  6. Béatrice Gillon, Pierre Becker
    Pages 277-302
  7. Angel Martín Pendás, Miroslav Kohout, Miguel Alvarez Blanco, Evelio Francisco
    Pages 303-358
  8. Wolfgang Scherer, Georg Eickerling, Christoph Hauf, Manuel Presnitz, Ernst-Wilhelm Scheidt, Volker Eyert et al.
    Pages 359-385
  9. Paulina M. Dominiak, Enrique Espinosa, János G. Ángyán
    Pages 387-433
  10. Ulrike Flierler, Dietmar Stalke, Louis J. Farrugia
    Pages 435-467
  11. Jacob Overgaard, Yuri Grin, Masaki Takata, Bo B. Iversen
    Pages 469-504
  12. Christian Jelsch, Sławomir Domagała, Benoît Guillot, Dorothee Liebschner, Bertrand Fournier, Virginie Pichon-Pesme et al.
    Pages 527-552
  13. Mark A. Spackman
    Pages 553-572
  14. John S. Tse, Elena V. Boldyreva
    Pages 573-623
  15. Julia Contreras-García, Miriam Marqués, Bernard Silvi, José M. Recio
    Pages 625-658
  16. Riccardo Destro, Leonardo Lo Presti, Raffaella Soave, Andrés E. Goeta
    Pages 659-696
  17. Thomas Elsaesser, Michael Woerner
    Pages 697-714
  18. Paul A. Johnson, Libero J. Bartolotti, Paul W. Ayers, Tim Fievez, Paul Geerlings
    Pages 715-764
  19. Back Matter
    Pages 765-783

About this book

Introduction

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.

Keywords

charge density distribution density matrices density matrix refinements electron density distribution momemtum densities momemtum electron densities thermal motion analysis

Editors and affiliations

  • Carlo Gatti
    • 1
  • Piero Macchi
    • 2
  1. 1.Istit. di Scienze e Tecn. Molec. del CNR, c/o Dipt di Chim. Fis. ed Elettrochim.CNR-ISTMMilanoItaly
  2. 2., Department of Chemistry and BiochemistryUniversity of BernBernSwitzerland

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