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.·Provides powerful tools for tackling both classical and new problems in the theory of the molecular electronic structure and chemical reactivity·Introduces basic concepts of the modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT)·Outlines main ideas and techniques of Information Theory

Publisher Description

This highly interdisciplinary book discusses the phenomenon of life, including its origin and evolution, against the background of thermodynamics, statistical mechanics, and information theory. Among the central themes is the seeming contradiction between the second law of thermodynamics and the high degree of order and complexity produced by living systems. As the author shows, this paradox has its resolution in the information content of the Gibbs free energy that enters the biosphere from outside sources. Another focus of the book is the role of information in human cultural evolution, which is also discussed with the origin of human linguistic abilities. One of the final chapters addresses the merging of information technology and biotechnology into a new discipline — bioinformation technology.This third edition has been updated to reflect the latest scientific and technological advances. Professor Avery makes use of the perspectives of famous scholars such as Professor Noam Chomsky and Nobel Laureates John O'Keefe, May-Britt Moser and Edward Moser to cast light on the evolution of human languages. The mechanism of cell differentiation, and the rapid acceleration of information technology in the 21st century are also discussed.With various research disciplines becoming increasingly interrelated today, Information Theory and Evolution provides nuance to the conversation between bioinformatics, information technology, and pertinent social-political issues. This book is a welcome voice in working on the future challenges that humanity will face as a result of scientific and technological progress.

Thermodynamics and information touch theory every facet of chemistry. However, the physical chemistry curriculum digested by students worldwide is still heavily skewed toward heat/work principles established more than a century ago. Rectifying this situation, Chemical Thermodynamics and Information Theory with Applications explores applications dra

Dr. Yockey presents an introduction to the use of information theory in molecular biology. The book lends to molecular biology a well-developed mathematical foundation and provides mathematical definitions for the vocabulary with which basic questions in molecular biology are debated: information, complexity, order, uncertainty, randomness, and similarity.

Chemical Reactivity in Quantum Mechanics and Information Theory introduces a thermodynamic-like description of molecular systems and provides an objective treatment of their fragments. The book formulates adequate entropic tools for probing in chemical terms and the electronic structure of molecules and rationalizing reactivity principles. It covers the information origins of chemical bonds, covalent/ionic composition, trends in molecular stability and reactivity, equilibrium polarizations and charge-transfer reconstructions of reactive complexes, as well as the phase/current promotions of molecular substrates. In addition, the book introduces a precise descriptor of molecular fragments and clarifies mostly intuitive semantics of several chemical concepts. Readers will find a precise and unbiased description of chemical reactivity phenomena in Donor-Acceptor systems in terms of quantum states and generalized concepts of Information/Communication theories. - Generates a new basis for understanding the rules governing molecular processes, information origins of chemical bonding, and its covalent/ionic composition - Provides an objective approach to classical issues in modern reactivity theory - Offers a unifying information-theoretic perspective on electronic states

Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.