Modern Charge Density Analysis (Curatela)

  • Modern Charge Density Analysis (Curatela) (literal)
  • 2012-01-01T00:00:00+01:00 (literal)
  • 10.1007/978-90-481-3836-4 (literal)
Alternative label
  • Gatti Carlo; Piero Macchi (2012)
    Modern Charge Density Analysis
  • Gatti, Carlo; Macchi, Piero (literal)
Pagina inizio
  • 1 (literal)
Pagina fine
  • 788 (literal)
  • 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. (literal)
  • Dordrecht, Heidelberg London, (literal)
  • Gatti, Carlo; Macchi, Piero (Eds.) 2012, 2012, XXIII, 783 p. 229 illus., 181 in color Hardcover, ISBN 978-90-481-3835-7 (literal)
  • Gatti Carlo; Piero Macchi (literal)
  • 789 (literal)
  • Provides an extensive and up-to-date overview of the interdisciplinary field of charge-density analysis. A useful tool both for scientists already working in the field and scientists and PhD students who would like to familiarize themselves with the topic area. Of interest to chemists, physicists, crystallographers, materials scientists and biochemists (literal)
  • Carlo Gatti: Senior Research Scientist of CNR (Consiglio Nazionale delle Ricerche) at CNR-ISTM (Istituto di Scienze e Tecnologie Molecolari del CNR), via Golgi 19, 20133 Milano, Italy Piero Macchi: Piero Macchi privatdozent and group leader of chemical crystallography at the department of Chemistry and biochemistry of the University of Bern (Switzerland) (literal)
  • Modern Charge Density Analysis (literal)
  • 978-90-481-3835-7 (literal)
  • Libro (literal)
  • This is the preface to the book by Philip Coppens : The contributions in this book manifest the tremendous developments that have taken place in the last 10-20 years in electron density research in the broadest sense. Although the possibility of measuring the distribution of electrons in crystalline solids with X-rays was realized soon after the discovery of X-ray diffraction early in the twentieth century it was not until half a century later that the first systematic attempts started to bear fruit. This was of course well after the advent of quantum mechanics but before the development of fast computers made the calculation of electronic structure a tool employed by a large research community in the physical sciences. Already in 1922 Bragg realized that measurement of the net charges in NaCl was as yet impossible, but not beyond reach, when he wrote (with James and Bosanquest) that 'it seems that crystal analysis must be pushed to a far Greater degree of refinement before it can settle the point' (Phil. Mag44, 433 (1922). The 'greater degree of refinement' has now been achieved to a degree well beyond what could be envisioned in 1922. This applies to both experiment and theory and to the broad field of charge spin and momentum densities, all three of which are discussed in the current volume. The development of radiation sources, detectors and automation of data collection equipment has been nothing short of dramatic. New theoretical methods and in particular Bader's development of the densitybased Theory of Atoms in Molecules, combined with the exponential increase in computing power have created a link between theory and experiment which opened a new phase in electron density research in which the emphasis is very much on interpretation of the results and their application in the understanding of chemical, physical and biological phenomena. The current volume is highly timely in covering the advances. Its chapters survey the state of the art and point the way to further exciting developments. (literal)
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