As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information "distance" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity.
The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence.
Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity.
Information Theory of Molecular Systems
Description
Table of Contents
Chapter 1. Introduction
Chapter 2. Alternative Prespectives and Representations
Chapter 3. Entropy, Information and Communication Channels
Chapter 4. Probing the Molecular Electron Distributions
Chapter 5. Atoms-in-Moleculaes from the Information Theory
Chapter 6. Other Properties of Stockholder Subsystems
Chapter 7. Communication Theory of the Chemical Bond
Chapter 8. Entropy/Information Indices of Molecular Fragments
Chapter 9. Reactive Systems
Chapter 10. Elements of the Information Distance Thermodynamics
Author Description
Roman F. Nalewajski is now Professor (Emeritus) of theoretical chemistry at Jagiellonian University in Cracow (Poland). His current research concerns mainly conceptual and methodological issues in quantum chemistry, and particularly density-functional theory (DFT) and information theory (IT) with applications to problems of the chemical bond, molecular electronic structure, and reactivity preferences. His recent interests focus on communication theory of the chemical bond, applying IT in chemical interpretations of molecular states and reactivities, and exploring the phase-equilibria in molecules or their fragments. He is the Author of about 250 scientific publications, two academic textbooks on quantum chemistry (in Polish) and five monographs (in English).