This book focuses mainly on the recent developments of all types of theoretical, mathematical, and computational conceptions, as well as modelling and simulation of specific research themes covering all scientific and technical disciplines from chemistry, physics, and engineering to biology and medicine. The book contains timely reviews and research covering fundamental and applied research aspects in all disciplines of natural sciences, including their historical representations and philosophical perspectives. The book discusses the fact that the largest and smallest values of the fukui function and local softness do not necessarily correspond to the softness and hardness regions of the molecules such as porphyrins. The authors have adopted two popular calculation procedures for this venture. One is the very old Hückel molecular orbital calculation, and the other is one of best semi-empirical AM-1 procedures for such systems. Our finding is that neither the fukui functions nor the local softnesses can predict the preferred donor sites of porphyrins toward metal ions.

Nuclear engineering has undergone extensive progress over the years. In the past century, colossal developments have been made and with specific reference to the mathematical theory and computational science underlying this discipline, advances in areas such as high-order discretization methods, Krylov Methods and Iteration Acceleration have steadily grown. Nuclear Computational Science: A Century in Review addresses these topics and many more; topics which hold special ties to the first half of the century, and topics focused around the unique combination of nuclear engineering, computational science and mathematical theory. Comprising eight chapters, Nuclear Computational Science: A Century in Review incorporates a number of carefully selected issues representing a variety of problems, providing the reader with a wealth of information in both a clear and concise manner. The comprehensive nature of the coverage and the stature of the contributing authors combine to make this a unique landmark publication. Targeting the medium to advanced level academic, this book will appeal to researchers and students with an interest in the progression of mathematical theory and its application to nuclear computational science.

"God's Physics": A New Science Transforming the World & Our Life Science is currently undergoing a profound "Paradigmatic-Shift" from the Old "Material-Causal" Paradigm of 20th Century's Relativity Theory and Quantum Mechanics to the New "God's Physics" Paradigm: Succinctly stated, 'God's Physics' replaces our old way of looking at the world as created by a "random Big-Bang" nuclear explosion towards an exciting new realization that our entire physical universe, our bodies and minds, and our total physical and human existence are all being continuously created by a singular higher "Universal Consciousness Reality" – 'God'! Yes, according to this New 'God's Physics' Paradigm there exists a singular higher 'Universal Consciousness Reality' which "produces", "remembers", "sustains" and "evolves" every small "pixel" in our entire physical universe – including our own body and mind, helps and encourages us to lead a moral, purposeful and meaningful life! Indeed, according to this New 'God's Physics' understanding of the world, everything in our universe, e.g., from the tiniest cells in our bodies, every atom in the universe, every rock, plant, animal or human being – are all being produced and re-produced a "billion-billion-billion" times (per second!) by this singular higher 'Universal Consciousness Reality' (UCR), i.e., 'God'! Indeed, this profound new scientific discovery comes along with the realization that this singular higher 'Universal Consciousness Reality' cares about our own 'moral-choices', evolves every small 'pixel' in the universe as well as us as (intelligent conscious) human beings towards leading a Moral, Spiritual Existence within an "awakened" New Morally and Spiritually Perfected World! Therefore, the discovery of this new (exciting) "God's Physics" not only resolves the biggest unresolved "Scientific Enigma" that Einstein was working on for half of his illustrious scientific career – but also completely transf

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field

Although its importance is not always recognized, theory is an integral part of all biological research. Biologists' theoretical and conceptual frameworks inform every step of their research, affecting what experiments they do, what techniques and technologies they develop and use, and how they interpret their data. By examining how theory can help biologists answer questions like "What are the engineering principles of life?" or "How do cells really work?" the report shows how theory synthesizes biological knowledge from the molecular level to the level of whole ecosystems. The book concludes that theory is already an inextricable thread running throughout the practice of biology; but that explicitly giving theory equal status with other components of biological research could help catalyze transformative research that will lead to creative, dynamic, and innovative advances in our understanding of life.

Corrosion causes permanent damage to metal surfaces and is a major global challenge, spanning numerous fields including industrial sectors, construction materials, and surface treatments for metallic cultural heritage preservation. Nanomaterials and nanocomposites can be used as effective alternative corrosion inhibitors in the place of traditional environmentally toxic substances. This book provides readers with an overview of the properties and applications of nanomaterials and nanocomposites as corrosion inhibitors. Chapters first cover the basics of nanomaterials and the features that make them useful candidates, before highlighting recent advances from across the field for industry-oriented challenges. With a focus on cutting-edge research, this book is a valuable resource for chemists, chemical engineers, material scientists and environmental chemists in both academia and industry who want to learn more about corrosion inhibitors and mechanisms.

The scientific developments at the end of the past millennium were dominated by the huge increase and diversity of disciplines with the common label "computer science". The theoretical foundations of such disciplines have become known as theoretical computer science. This book highlights some key issues of theoretical computer science as they seem to us now, at the beginning of the new millennium. The text is based on columns and tutorials published in the Bulletin of the European Association for Theoretical Computer Science in the period 1995 -- 2000. The columnists themselves selected the material they wanted for the book, and the editors had a chance to update their work. Indeed, much of the material presented here appears in a form quite different from the original. Since the presentation of most of the articles is reader-friendly and does not presuppose much knowledge of the area, the book constitutes suitable supplementary reading material for various courses in computer science.