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Author: Roman F Nalewajski Publisher: Elsevier ISBN: 0080459749 Category : Science Languages : en Pages : 463
Book Description
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
Author: Roman F Nalewajski Publisher: Elsevier ISBN: 0080459749 Category : Science Languages : en Pages : 463
Book Description
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
Author: Hubert P. Yockey Publisher: Cambridge University Press ISBN: 9780521359030 Category : Science Languages : en Pages : 408
Book Description
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.
Author: Daniel J. Graham Publisher: CRC Press ISBN: 1439820880 Category : Science Languages : en Pages : 236
Book Description
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
Author: John Scales Avery Publisher: World Scientific ISBN: 9811250383 Category : Science Languages : en Pages : 329
Book 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.
Author: Roman F Nalewajski Publisher: Elsevier ISBN: 0323956238 Category : Medical Languages : en Pages : 354
Book Description
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
Author: Martin J. Field Publisher: Cambridge University Press ISBN: 1139465813 Category : Science Languages : en Pages : 294
Book Description
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.
Author: Piotr Piecuch Publisher: Springer Science & Business Media ISBN: 9048125960 Category : Science Languages : en Pages : 448
Book Description
Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
Author: Nazmul Islam Publisher: CRC Press ISBN: 1000089835 Category : Technology & Engineering Languages : en Pages : 244
Book Description
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.
Author: Roman F Nalewajski
Author: Roman F Nalewajski
Author: Hubert P. Yockey
Author: Hubert P. Yockey
Author: Daniel J. Graham
Author: John Scales Avery
Author: Roman F Nalewajski
Author: Martin J. Field
Author: Piotr Piecuch
Author: Lila L. Gatlin
Author: Nazmul Islam