N Sukumar - A Matter of Density: Exploring the Electron Density Concept in Chemical, Biological, and Materials Sciences

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      Publication Details (including relevant citation   information):


      (John Wiley, Hoboken, NJ, 2012). ISBN: 978-0-470-76900-3


      The origins and significance of electron density in the chemical,   biological, and materials sciences

      Electron density is one of the fundamental concepts underlying   modern chemistry and one of the key determinants of molecular   structure and stability. It is also the basic variable of density   functional theory, which has made possible, in recent years, the   application of the mathematical theory of quantum physics to   chemical and biological systems.

      With an equal emphasis on computational and philosophical   questions, A Matter of Density: Exploring the Electron   Density Concept in the Chemical, Biological, and Materials   Sciences addresses the foundations, analysis, and   applications of this pivotal chemical concept. The first part of   the book presents a coherent and logically connected treatment of   the theoretical foundations of the electron density concept.   Discussion includes the use of probabilities in statistical   physics; the origins of quantum mechanics; the philosophical   questions at the heart of quantum theory, like quantum   entanglement; and methods for the experimental determination of   electron density distributions.

      The remainder of the book deals with applications of the electron   density concept in the chemical, biological, and materials   sciences. Contributors offer insights on how a deep understanding   of the origins of chemical reactivity can be gleaned from the   concepts of density functional theory. Also discussed are the   applications of electron density in molecular similarity analysis   and electron density-derived molecular descriptors, such as   electrostatic potentials and local ionization energies. This   section concludes with some applications of modern density   functional theory to surfaces and interfaces.

      An essential reference for students as well as quantum and   computational chemists, physical chemists, and physicists, this   book offers an unparalleled look at the development of the   concept of electron density from its inception to its role in   density functional theory, which led to the 1998 Nobel Prize in   Chemistry.

      Address (URL): http://onlinelibrary.wiley.com/book/10.1002/9781118431740