Information Theory Of Molecular Systems

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

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

Publisher Description

This edited monograph presents the collected interdisciplinary research results of the priority program “Information- and Communication Theory in Molecular Biology (InKoMBio, SPP 1395)”, funded by the German Research Foundation DFG, 2010 until 2016. The topical spectrum is very broad and comprises, but is not limited to, aspects such as microRNA as part of cell communication, information flow in mammalian signal transduction pathway, cell-cell communication, semiotic structures in biological systems, as well as application of methods from information theory in protein interaction analysis. The target audience primarily comprises research experts in the field of biological signal processing, but the book is also beneficial for graduate students alike.

The author applies the universal precepts of information theory to the communication system of DNA.

Mathematics Applied to Engineering in Action: Advanced Theories, Methods, and Models focuses on material relevant to solving the kinds of mathematical problems regularly confronted by engineers. This new volume explains how an engineer should properly define the physical and mathematical problem statements, choose the computational approach, and solve the problem by a proven reliable approach. It presents the theoretical background necessary for solving problems, including definitions, rules, formulas, and theorems on the particular theme. The book aims to apply advanced mathematics using real-world problems to illustrate mathematical ideas. This approach emphasizes the relevance of mathematics to engineering problems, helps to motivate the reader, and gives examples of mathematical concepts in a context familiar to the research students. The volume is intended for professors and instructors, scientific researchers, students, and industry professionals. It will help readers to choose the most appropriate mathematical modeling method to solve engineering problems.

Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more. Updates on the latest developments and performance of SAPT Presents key theory and applications of high precision calculations for few electron systems Includes discussions on the development and applications of the DFT approach