Introducing the application of free energy correlations to elucidating the mechanisms of organic and bio-organic reactions, this book provides a new and illuminating way of approaching a potentially complex topic. The idea of how free energy correlations derive from polar substituent change is introduced, and common pitfalls encountered in the application of free energy relationships are described, along with the use of these anomalies in mechanistic studies. The concept of effective charge is described in detail, with examples of its application. Throughout, worked answers are provided for the problems posed. Databases of parameters, an extensive bibliography and comprehensive lists of further reading are also included. The text provides an invaluable source of information to senior undergraduates, postgraduates and to industrial researchers with an interest in mechanistic studies. It is the first such book in more than thirty years.

Now available is the second edition of a book which has been described as ..".an exceptionally lucid, easy-to-read presentation... would be an excellent addition to the collection of every analytical chemist. I recommend it with great enthusiasm." (Analytical Chemistry)

N.R. Draper reviewed the first edition in Publication of the International Statistical Institute ..".discussion is careful, sensible, amicable, and modern and can be recommended for the intended readership."

The scope of the first edition has been revised, enlarged and expanded. Approximately 30% of the text is new. The book first introduces the reader to the fundamentals of experimental design. Systems theory, response surface concepts, and basic statistics serve as a basis for the further development of matrix least squares and hypothesis testing. The effects of different experimental designs and different models on the variance-covariance matrix and on the analysis of variance (ANOVA) are extensively discussed. Applications and advanced topics (such as confidence bands, rotatability, and confounding) complete the text. Numerous worked examples are presented.

The clear and practical approach adopted by the authors makes the book applicable to a wide audience. It will appeal particularly to those with a practical need (scientists, engineers, managers, research workers) who have completed their formal education but who still need to know efficient ways of carrying out experiments. It will also be an ideal text for advanced undergraduate and graduate students following courses in chemometrics, data acquisition and treatment, and design of experiments.

Recent Methodology in Chemical Sciences provides an eclectic survey of contemporary problems in experimental, theoretical, and applied chemistry. This book covers recent trends in research with the different domain of the chemical sciences. The chapters, written by knowledgeable researchers, provide different insights to the modern-day research in the domain of spectroscopy, plasma modification, and theoretical and computational analysis of chemical problems. It covers descriptions of experimental techniques, discussions on theoretical modeling, and much more.

This volume is part of a continuing series that provides authoritative reviews on recent developments and applications of well-established techniques in the field of electroanalytical chemistry. Each volume provides the necessary background and starting point for graduate students undertaking related research projects and is of special interest to practicing analytical chemists concerned with electroanalytical techniques. Volume 27 continues this tradition with innovative contributions from internationally respected scientists who highlight new technologies and trends in Protein Biosensing, Bipolar Electrochemistry, and X-ray Absorption Spectroscopy in Electrochemistry.

Advances in laser technology over the last 10-15 years have stimulated study of the active control of quantum molecular dynamics. Lasers may used to generate external fields of varying intensity, phases, and spectral content, which then are used to alter the molecular dynamics of a system so as to generate more of a particular product. Control of reactions at this microscopic level is one of the hot areas of research in chemical physics. This book describes the current status of the theory of optical control of molecular dynamics

Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.

The world faces significant challenges as population and consumption continue to grow while nonrenewable fossil fuels and other raw materials are depleted at ever-increasing rates. This volume takes a technical approach that addresses these issues using green design and analysis. It brings together innovative research, new concepts, and novel developments in the application of new tools for chemical and materials engineers. It is an immensely research-oriented, comprehensive, and practical work that focuses on the use of applied concepts to enhance productivity and sustainability in chemical engineering. It contains significant research that reports on new methodologies and important applications in the fields of chemical engineering as well as the latest coverage of chemical databases. Highlighting theoretical foundations, real-world cases, and future directions, the volume covers a diverse collection of the newest innovations in the field, including new research on atomic/nuclear physics, the barometric formula, amino acids in aqueous solutions, bioremediation and biotechnology, and more.

With an unprecedented population boom and rapid industrial development, environmental pollution has become a severe problem for the ecosystem and public health. Classical techniques for sensing and determining environmental contaminants often require complex pretreatments, expensive equipment, and longer testing times. Therefore, new, and state-of-the-art sensing technologies possessing the advantages of excellent sensitivity, rapid detection, ease of use, and suitability for in situ, real-time, and continuous monitoring of environmental pollutants, are highly desirable. Metal-Organic Frameworks-based Hybrid Materials for Environmental Sensing and Monitoring covers the current-state-of-the-art hybrid nanomaterials based on metal-organic frameworks for electrochemical monitoring purposes. Accomplished authors cover various synthetic routes, methods, and theories behind enhancing the electrochemical properties and applications of metal-organic frameworks-based hybrid nanomaterials for electrochemical sensing of environmental pollutants under one roof. This book is essential reading for all academic and industrial researchers working in the fields of materials science and nanotechnology.

The use of conducting polymers for the anticorrosion protection of metals has attracted great interest during the last 30 years. The design and development of conducting polymers-based coating systems with commercial viability is expected to be advanced by applying nanotechnology and has received substantial attention recently. This book begins with corrosion fundamentals and ends with an emphasis on developments made in conducting polymer science and technology using nanotechnology. Additionally, it gives a detailed account of experimental methods of corrosion testing.

-Conjugated molecules with an even number of -electrons usually have a closed-shell ground state. However, recent studies have demonstrated that a certain type of molecules could show open-shell singlet ground state and display diradical-like (diradicaloid) behavior. Their electronic structure can be understood in terms of the "diradical character" and "aromaticity" concepts. They display very different electronic properties from traditional closed-shell -conjugated molecules and could be used as next-generation molecular materials. This book provides a comprehensive review on the chemistry, physics, and material applications of open-shell singlet diradicaloids. Particularly, it elaborates the fundamental structure-diradical character-electronic property relationships both theoretically and experimentally. The book has been written by leading scientists in the field from Japan, Germany, Spain, Italy, China, and Singapore.

This book traces the history of ideas about the nature of matter and also the way that mankind has used material resources that the world offers. Starting with the ideas of ancient civilizations that air, earth, fire and water were the basic ingredients of all matter, it traces the development of the science of chemistry beginning within the ranks of the alchemists. First, the idea of elements grew and then the atomic nature of matter was verified. Physicists had entered the scene, showing the nature of atoms in terms of fundamental particles and then introducing the concept of wave-particle duality that altered the basic concepts of what matter was. Finally the physicists discovered a panoply of fundamental particles, some observed within atom-smashing machines and the existence of others merely postulated. In parallel with the above there is a description of various kinds of matter as it affects everyday life, including the nature of matter associated with life itself. The way that early man used the materials directly given by nature, such as stone, wood and animal skins, is followed by the use of materials requiring some process to be employed, e.g. metals which include bronze and also concrete. Some important modern materials are discussed, such as synthetic fibres and plastics and semiconductors, and potentially important future products from new developments in nanotechnology.

Physical and biological systems driven out of equilibrium may spontaneously evolve to form spatial structures. In some systems molecular constituents may self-assemble to produce complex ordered structures. This book describes how such pattern formation processes occur and how they can be modeled. Experimental observations are used to introduce the diverse systems and phenomena leading to pattern formation. The physical origins of various spatial structures are discussed, and models for their formation are constructed. In contrast to many treatments, pattern-forming processes in nonequilibrium systems are treated in a coherent fashion. The book shows how near-equilibrium and far-from-equilibrium modeling concepts are often combined to describe physical systems. This inter-disciplinary book can form the basis of graduate courses in pattern formation and self-assembly. It is a useful reference for graduate students and researchers in a number of disciplines, including condensed matter science, nonequilibrium statistical mechanics, nonlinear dynamics, chemical biophysics, materials science, and engineering.

Volume 9: Historical Perspectives, Part A: The Development of Mass Spectrometry of The Encyclopedia of Mass Spectrometry describes and analyzes the development of many aspects of Mass Spectrometry. Beginning with the earliest types of Mass Analyzers, Historical Perspectives explores the development of many different forms of analytical processes and methods. The work follows various instruments and interfaces, to the current state of detectors and computerization. It traces the use of Mass Spectrometry across many different disciplines, including Organic Chemistry, Biochemistry, and Proteomics; Environmental Mass Spectrometry; Forensic Science; Imaging; Medical Monitoring and Diagnosis; Earth and Planetary Sciences; and Nuclear Science. Finally, the book covers the history of manufacturers and societies as well as the professionals who form the Mass Spectrometry community. Also available: Volume 9: Historical Perspectives, Part B: Notable People in Mass Spectrometry briefly reviews the lives and works of many of the major people who carried out this development.

Reversibility of Chronic Disease and Hypersensitivity, Volume 4: The Environmental Aspects of Chemical Sensitivity is the fourth of an encyclopedic five-volume set describing the basic physiology, chemical sensitivity, diagnosis, and treatment of chronic degenerative disease studied in a 5x less polluted controlled environment. This text focuses on treatment techniques, strategies, protocols, prescriptions, and technologies. Distinguishing itself from previous works on chemical sensitivity, it explains newly understood mechanisms of chronic disease and hypersensitivity, involving core molecular function. The authors discuss new information on ground regulation system, genetics, the autonomic nervous system, and immune and non-immune functions. The book also includes the latest technology and cutting-edge techniques, numerous figures, and supporting research.

Volume 9 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd A Select Group of Scientists from Around the World Join in this Volume to Create Unique Chapters Aimed at Both the Novice Molecular Modeler and the Expert Computational Chemist. Chapter 1 Shows how Molecular Modeling of Peptidomimetics Plays a Key Role in Drug Discovery. Specific Examples of Successful Computer-Aided Drug Design are Spelled Out. Chapter 2 is a Definitive Exposition on Thermodynamic Perturbation and Thermodynamic Integration Approaches in Molecular Dynamic Simulations. Three Chapters Elucidate Molecular Modeling of Carbohydrates, the Best Empirical Force Fields to Use in Molecular Mechanics, and Molecular Shape as a Useful Quantitative Descriptor. -From Reviews of the Series ...Very Capably Organized and Edited....Timely, Authoritative, and Well-Written....of Considerable Value to Anyone Pursuing Computational Methods. Journal of Medicinal Chemistry

This book traces the history of ideas about the nature of matter and also the way that mankind has used material resources that the world offers. Starting with the ideas of ancient civilizations that air, earth, fire and water were the basic ingredients of all matter, it traces the development of the science of chemistry beginning within the ranks of the alchemists. First, the idea of elements grew and then the atomic nature of matter was verified. Physicists had entered the scene, showing the nature of atoms in terms of fundamental particles and then introducing the concept of wave-particle duality that altered the basic concepts of what matter was. Finally the physicists discovered a panoply of fundamental particles, some observed within atom-smashing machines and the existence of others merely postulated. In parallel with the above there is a description of various kinds of matter as it affects everyday life including the nature of matter associated with life itself. The way that early man used the materials directly given by nature, such as stone, wood and animal skins, is followed by the use of materials requiring some process to be employed, e.g. metals which include bronze and also concrete. Some important modern materials are discussed, such as synthetic fibres and plastics and semiconductors, and potentially important future products from new developments in nanotechnology.

The interest in finding reliable and highly sensitive sensors for water quality control has grown recently empowered by the explosion of cutting-edge technologies such as nanotechnologies, optoelectronics, and computing on one hand and by the increasing need for more secure control of water quality on the other hand. This book highlights a number of modern topics in the field of biosensing particularly for water sensing in which the signal is enhanced, starting from surface enhanced spectroscopies using plasmonic structures such as Raman scattering (SERS), infrared enhanced absorption (SEIRA), and surface enhanced fluorescence (SEF). The SPR enhanced detection is highlighted in two chapters and addressed using signal processing and the use of color of solutions as a result of modification of the LSPR properties of nanoparticles. Porous materials are another field of research where the enhancement is achieved due to the increasing the area- to-volume ratio. Good examples are the two emerging fields of porous Si and sculptured thin films prepared by the oblique deposition technique. One of the long standing problems is bacteria detection in water which is addressed thoroughly with emphasis on the problems usually encountered in detecting large bioentities.

Food scientists aim to control the taste and texture of existing food products and to formulate new structures of high quality using novel combinations of ingredients and processing methods. Food Colloids, Biopolymers and Materials describes the physical chemistry and material science underlying the formulation and behaviour of multi-phase food systems and includes: * descriptions of new experimental techniques * recent food colloids research findings * authoritative overviews of conceptual issues Essential new findings are presented and emphasis is placed on the interfacial and gelation properties of food proteins, and the role of colloidal and biopolymer interactions in determining the properties of emulsions, dispersions, gels and foams. Specific topics include: confocal microscopy; diffusing wave spectroscopy; protein-polysaccharide interactions; biopolymer phase separation; fat crystallization; bubble/droplet coalescence; and bulk and surface rheology. This book is the latest addition to the highly regarded food colloid series published by the Royal Society of Chemistry and is of relevance to those working and researching in food science and surface and colloid science.

In view of the rapid growth in both experimental and theoretical studies of multi-photon processes and multi-photon spectroscopy of atoms, ions, and molecules in chemistry, physics, biology and materials science, it is timely to publish an advanced series that contains review papers readable not only by active researchers in these areas, but also by those who are non-experts but who wish to enter the field. This present volume attempts to serve this purpose. Each chapter is written in a self-contained manner by experts in their own area of expertise so that general readers can grasp the knowledge in that area without too much preparation.

Examining important results and analytical techniques, this graduate-level textbook is a step-by-step presentation of the structure and function of complex networks. Using a range of examples, from the stability of the internet to efficient methods of immunizing populations, and from epidemic spreading to how one might efficiently search for individuals, this textbook explains the theoretical methods that can be used, and the experimental and analytical results obtained in the study and research of complex networks. Giving detailed derivations of many results in complex networks theory, this is an ideal text to be used by graduate students entering the field. End-of-chapter review questions help students monitor their own understanding of the materials presented.

The aim of this meeting was to convene scientists from experimental and theoretical disciplines to discuss a number of highly topical and controversial issues related to wetting and dewetting at hydrophobic surfaces. The current interest in superhydrophobic surfaces has led to a conceptual widening of the term "hydrophobicity." Non-wetting of a surface may be achieved not only by minimising the surface free energy, but also via an appropriately tailored surface morphology. As a consequence, even low-energy liquids may dewet a surface and hydrophobicity becomes a more general "lyophobicity." Wetting dynamics at both smooth and structured surfaces is involved in a range of surface phenomena, including contact angle hysteresis, adhesion, surface forces, self-cleaning and the boundary conditions for fluid flow. This very active area of current research has major cross-disciplinary implications, and a number of theoretical, modelling and experimental results are in urgent need of clarification and resolution if we are to understand better the properties and behaviour of extended and structured hydrophobic and lyophobic surfaces. Physical chemists, biologists, materials scientists and nanotechnologists have benefited from attending this meeting, and its printed discussion.

Specific ion effects are important in numerous fields of science and technology. They have been discussed for over 100 years, ever since the pioneering work done by Franz Hofmeister and his group in Prague. Over the last decades, hundreds of examples have been published and periodically explanations have been proposed. However, it is only recently that a profound understanding of the basic effects and their reasons could be achieved. Today, we are not far from a general explanation of specific ion effects. This book summarizes the main new ideas that have come up in the last ten years.In this book, the efforts of theoreticians are substantially supported by the experimental results stemming from new and exciting techniques. Both the new theoretical concepts and the experimental landmarks are collected and critically discussed by eminent scientists and well-known specialists in this field. Beyond the rigorous explanations, guidelines are given to non-specialists in order to help them understand the general rules governing specific ion effects in chemistry, biology, physics and engineering.

Not only a major reference work for sale to the library market, this series is now receiving an increase in purchases by individuals. This increase is due to the explosive growth in the use of computational chemistry throughout many scientific disciplines As each volume does not follow a singular theme, the table of contents is a vital tool in the defining the areas examined by a volume The series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers, and other information that every chemist will find useful Detailed author and subject indices on each volume help the reader to quickly discover particular topics Uniting the most respected authors in their fields, the series is designed to help the reader stay abreast of the many new developments in computational techniques The chapters are approached in a tutorial manner and wirtten in a non-mathematical style allowing students and researches to access computational methods outside their immediate area of expertise

This book includes the fundamental science and applications of carbon-based materials, in particular fused polycyclic hydrocarbon, fullerene, diamond, carbides, graphite and graphene etc. During the past decade, these carbon-based materials have attracted much interest from many scientists and engineers because of their exciting physical properties and potential application toward electronic and energy devices. In this book, the fundamental theory referring to these materials, their syntheses and characterizations, the physical properties (physics), and the applications are fully described, which will contribute to an advancement of not only basic science in this research field but also technology using these materials. The book's targets are researchers and engineers in the field and graduate school students who specialize in physics, chemistry, and materials science. Thus, this book addresses the physics and chemistry of the principal materials in the twenty-first century.

Volume 9: Historical Perspectives, Part B: Notable People in Mass Spectrometry of The Encyclopedia of Mass Spectrometry briefly reviews the lives and works of many of the major people who carried out this development, providing insights into the history of mass spectrometry applications through the personal stories of pioneers and innovators in the field. The book presents biographies of notable contributors, including Nobel Prize winners J. J. Thomson, Francis W. Aston, Wolfgang Paul, John B. Fenn, and Koichi Tanaka, along with other luminaries in the field, including Franz Hillenkamp, Catherine Clarke Fenselau, Alfred O. C. Nier, and many more, discussing not only the instruments and their uses, but also providing interesting information on the careers, characters, and life stories of the people who did the work.