Knowledge-based Expert Systems in Chemistry


Book Description

This book is about the development of knowledge-based, and related, expert systems in chemistry and toxicology. It shows how computers can work with qualitative information where precise numerical methods are not satisfactory.




The Theories of Chemistry


Book Description

Theories of Chemistry reviews the theories that underpin chemistry, but yet are not traditionally recognized as such, being normally considered as part of physics. Based on the argument that the needs of chemistry are distinctive, a mathematical structure of topics such as quantum mechanics, relativity theory, thermodynamics and statistical mechanics, suiting the needs of chemistry, is outlined. The subject matter is arranged in a sequence that reveals the foundations of chemistry. Starting from the mathematical basis, the sequence runs through the general concepts (mechanics and wave formalism) and the elementary building blocks, to molecules and macrosystems. The book is the product of the author's reading of original literature rather than of standard texts. It differs from what is conventionally emphasized because of the different approach that it argues for the recognition of chemistry as an emergent discipline, ultimately based on the properties and structure of space and time. Hence the emphasis on otherwise unexpected topics such as quaternions, lie groups, polarized light, compressed atoms, rydberg atoms, solitons, molecular hydrogen, and phase transitions, amongst others. The topic is the understanding of chemistry from first principles. The book is self-contained and can be used without reference to other sources. - All chemisty theories are covered in this one volume. - The book is self-contained and can be used without reference to other sources. - Many topics, routinely referred to in advanced chemistry texts, without making them accessible to the non-specialist, are brought together.




Manual For Theoretical Chemistry


Book Description

This study guide aims at explaining theoretical concepts encountered by practitioners applying theory to molecular science. This is a collection of short chapters, a manual, attempting to walk the reader through two types of topics: (i) those that are usually covered by standard texts but are difficult to grasp and (ii) topics not usually covered, but are essential for successful theoretical research. The main focus is on the latter. The philosophy of this book is not to cover a complete theory, but instead to provide a set of simple study cases helping to illustrate main concepts. The focus is on simplicity. Each section is made deliberately short, to enable the reader to easily grasp the contents. Sections are collated in themed chapters, and the advantage is that each section can be studied separately, as an introduction to more in-depth studies. Topics covered are related to elasticity, electrostatics, molecular dynamics and molecular spectroscopy, which form the foundation for many presently active research areas such as molecular biophysics and soft matter physics. The notes provide a uniform approach to all these areas, helping the reader to grasp the basic concepts from a common set of theoretical tools.







Handbook of Flotation Reagents: Chemistry, Theory and Practice


Book Description

Handbook of Flotation Reagents: Chemistry, Theory and Practice is a condensed form of the fundamental knowledge of chemical reagents commonly used in flotation and is addressed to the researchers and plant metallurgists who employ these reagents. Consisting of three distinct parts: 1) provides detailed description of the chemistry used in mineral processing industry; 2) describes theoretical aspects of the action of flotation reagents3) provides information on the use of reagents in over 100 operating plants treating Cu, Cu/Zn, Cu/Pb, Zn, Pb/Zn/Ag, Cu/Ni and Ni ores.* Looks at the theoretical aspects of flotation reagents* Examines the practical aspects of using chemical reagents in operating plants* Provides guidelines for researchers and engineers involved in process design and development




Applied Theoretical Organic Chemistry


Book Description

This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.Related Link(s)




Green Chemistry


Book Description

''As the summary of a vision, the book is brilliant. One can feel the enthusiasm of the authors throughout...I see it as a vehicle for initiating a fruitful dialogue between chemical producers and regulatory enforcers without the confrontation, which often characterizes such interactions.' ' -Martyn Poliakoff, Green Chemistry, February ' Its is an introductory text taking a broad view and intergrating a wide range of topics including synthetic methodologies, alternative solvents and catalysts, biosynthesis and alternative feedstocks. There are exercises for students and the last chapter deals with future trends' Aslib




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