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

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Wiley, Sep 10, 2012 - Science - 328 pages
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The origins and significance of electron density in thechemical, biological, and materials sciences

Electron density is one of the fundamental concepts underlyingmodern chemistry and one of the key determinants of molecularstructure and stability. It is also the basic variable of densityfunctional theory, which has made possible, in recent years, theapplication of the mathematical theory of quantum physics tochemical and biological systems.

With an equal emphasis on computational and philosophicalquestions, A Matter of Density: Exploring the Electron DensityConcept in the Chemical, Biological, and Materials Sciencesaddresses the foundations, analysis, and applications of thispivotal chemical concept. The first part of the book presents acoherent and logically connected treatment of the theoreticalfoundations of the electron density concept. Discussion includesthe use of probabilities in statistical physics; the origins ofquantum mechanics; the philosophical questions at the heart ofquantum theory, like quantum entanglement; and methods for theexperimental determination of electron density distributions.

The remainder of the book deals with applications of theelectron density concept in the chemical, biological, and materialssciences. Contributors offer insights on how a deep understandingof the origins of chemical reactivity can be gleaned from theconcepts of density functional theory. Also discussed are theapplications of electron density in molecular similarity analysisand electron density-derived molecular descriptors, such aselectrostatic potentials and local ionization energies. Thissection concludes with some applications of modern densityfunctional theory to surfaces and interfaces.

An essential reference for students as well as quantum andcomputational chemists, physical chemists, and physicists, thisbook offers an unparalleled look at the development of the conceptof electron density from its inception to its role in densityfunctional theory, which led to the 1998 Nobel Prize inChemistry.

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About the author (2012)

N. SUKUMAR, PhD, is Professor, Head of the Department of Chemistry and Director of the Center for Informatics at Shiv Nadar University, India. He is also associated with the Rennselaer Exploratory Center for Cheminformatics Research at Rennselaer Polytechnic Institute. He has lectured at conferences throughout the world and authored numerous review articles, research papers, and book chapters.

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