{"product_id":"a-matter-of-density-isbn-9780470769003","title":"A Matter of Density","description":"\u003cp\u003e\u003cb\u003eThe origins and significance of electron density in the chemical, biological, and materials sciences\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eElectron 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.\u003c\/p\u003e \u003cp\u003eWith an equal emphasis on computational and philosophical questions, \u003ci\u003eA Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences\u003c\/i\u003e 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.\u003c\/p\u003e \u003cp\u003eThe 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.\u003c\/p\u003e \u003cp\u003eAn 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.\u003c\/p\u003e  Preface vii  \u003cp\u003eContributors ix\u003c\/p\u003e \u003cp\u003e1 Introduction of Probability Concepts in Physics—The Path to Statistical Mechanics 1\u003cbr\u003e \u003ci\u003eN. Sukumar\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e2 Does God Play Dice? 15\u003cbr\u003e \u003ci\u003eN. Sukumar\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e3 The Electron Density 41\u003cbr\u003e \u003ci\u003eN. Sukumar and Sunanda Sukumar\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e4 Atoms in Molecules 67\u003cbr\u003e \u003ci\u003eN. Sukumar\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e5 Density Functional Approach to the Electronic Structure of Matter 107\u003cbr\u003e \u003ci\u003eN. Sukumar\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e6 Density-Functional Approximations for Exchange and Correlation 125\u003cbr\u003e \u003ci\u003eViktor N. Staroverov\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e7 An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach 157\u003cbr\u003e \u003ci\u003eArindam Chakraborty, Soma Duley, Santanab Giri, and Pratim Kumar Chattaraj\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e8 Electron Density and Molecular Similarity 203\u003cbr\u003e \u003ci\u003eN. Sukumar\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e9 Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications 233\u003cbr\u003e \u003ci\u003ePeter Politzer, Felipe A. Bulat, James Burgess, Jeffrey W. Baldwin, and Jane S. Murray\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e10 Probing Electron Dynamics with the Laplacian of the Momentum Density 257\u003cbr\u003e \u003ci\u003ePreston J. MacDougall and M. Creon Levit\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e11 Applications of Modern Density Functional Theory to Surfaces and Interfaces 271\u003cbr\u003e \u003ci\u003eG. Pilania, H. Zhu, and R. Ramprasad\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIndex 313\u003c\/p\u003e  \u003cp\u003e“Summing Up: Highly recommended.  Upper-division undergraduates through professionals.”  (\u003ci\u003eChoice\u003c\/i\u003e, 1 September 2013)\u003c\/p\u003e \u003cp\u003e\u003cb\u003eN. SUKUMAR, PhD, \u003c\/b\u003eis 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. \u003c\/p\u003e   \u003cp\u003e\u003cb\u003eThe origins and significance of electron density in the chemical, biological, and materials sciences\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eElectron 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.\u003c\/p\u003e \u003cp\u003eWith an equal emphasis on computational and philosophical questions, \u003ci\u003eA Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences\u003c\/i\u003e 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.\u003c\/p\u003e \u003cp\u003eThe 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.\u003c\/p\u003e \u003cp\u003eAn 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.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47988638482661,"sku":"NP9780470769003","price":153.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9780470769003.jpg?v=1761781070","url":"https:\/\/k12savings.com\/es\/products\/a-matter-of-density-isbn-9780470769003","provider":"K12savings","version":"1.0","type":"link"}