Books in the ISSN series

Covering computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry, this book explores these methodologies and applications of in silico medicinal chemistry. The first part of the book covers molecular representation methods in computing in terms of chemical structure, together with guides on common structure file formats. The second part examines commonly used classes of molecular descriptors. The third part provides a guide to statistical learning methods using chemical structure data, covering topics such as similarity searching, clustering and diversity selection, virtual library design, ligand docking and de novo design. The final part of the book summarises the application of methods to the different stages of drug discovery, from target ID, through hit finding and hit-to-lead, to lead optimisation. This book is a practical introduction to the subject for researchers new to the fields of chemoinformatics, molecular modelling and computational chemistry.

There is great commercial interest in hyperbranched polymers from manufacturers of polymer formulations, additives and coatings, polymer electronics and pharmaceuticals. However, these polymers are difficult to characterize due to their very complex, multidimensional distribution and there is a great need to understand how to control their synthesis to obtain certain material properties. Hyperbranched Polymers is the first book to examine in detail the recent advances in hyperbranched polymers. Focusing on the structural characterization of hyperbranched polymers, the book summarizes the research in the field and makes a direct correlation between the chemical structure and global molecular properties. This correlation is essential for understanding the structure-properties relation and fills the gap between the synthetic advances and physico-chemical understanding of this polymer class. Written by acknowledged experts in the field, the book will appeal to both scientists working in fundamental research, as well as industrial manufacturers of dendritic polymers.

Polyrotaxane is a necklace-like supramolecule in which many cyclic molecules are threaded into a single polymer chain and can be cross-linked to produce functional polymeric materials. The resulting materials have movable cross-linking giving unique properties different from other polymer networks with fixed covalent bonds gaining much attention for new films, elastomers and coatings.Polyrotaxane and Slide-Ring Materials is the first book to cover the fundamentals and applications of these molecules and materials. After a general introduction, the first part of the book covers the thermodynamics of inclusion complex formation and sliding transition in polyrotaxane, followed by different synthesis techniques of polyrotaxane and slide-ring materials. The book then addresses different scattering methods for structural analysis followed by chapters on the electric and optical properties of polyrotaxane as well as the mechanical and thermodynamic properties of slide-ring materials. The final part of the book contains different chapters on their applications including gels elastomers and resins.Authored by the inventor of slide-ring materials, it will appeal to students, researchers, and engineers in supramolecular chemistry, polymer chemistry and polymer physics.

Almost 100 years have passed since Trautz and Lewis put forward their collision theory of molecular processes. Today, knowledge of molecular collisions forms a key part of predicting and understanding chemical reactions. This book begins by setting out the classical and quantum theories of atom-atom collisions. Experimentally observable aspects of the scattering processes; their relationship to reaction rate constants and the experimental methods used to determine them are described. The quantum mechanical theory of reactive scattering is presented and related to experimental observables. The role of lasers in the measurement and analysis of reactive molecular collisions is also discussed. Written with postgraduates and newcomers to the field in mind, mathematics is kept to a minimum, and readers are guided to appendices and further reading to gain a deeper understanding of the mathematics involved.

This book aims to understand the main aspects of non-covalent chemistry (mainly in the gas phase) and specifically compares the experimental and theoretical data available for non-covalent complexes and subsequent problems associated with this comparison. The book is authored by an experimentalist (KMD) and theorist (PH), and their main philosophy in writing together is that any book on non-covalent interactions cannot be limited either to theory or experiment. Both approaches are nowadays so closely connected that one cannot exist without the other and vice versa and their mutual connection provides the consistent description of non-covalent processes in our world. This book will be of great assistance to researchers engaged in both theoretical and experimental aspects of non-covalent bonding and in macro- and supermolecular chemistry.

Nanochemistry offers the unique chance to work with almost all the elements of the periodic system to try to solve problems with new materials in architecture, medicine and electronics. This book draws together the published material on nanochemistry from 2005-2008, choosing each important element of the periodic table, summarising relevant general properties and then detailing the findings. Coverage is aimed at materials researchers and the authors intend to bring the reader up-to-date with information which could alter the use of materials in an industry setting.

The goal of this book is to show the high potential of chiral sulfur-containing ligands to promote numerous asymmetric catalytic transformations. The important number of reports appeared in the literature over the last 35 years often highlighted spectacular results in terms of efficiency and enantioselectivity, allowing access to many biologically important molecules, which clearly demonstrates that these ligands can now be recognised as real competitors to the more usual phosphorus- or nitrogen-containing ligands. A key point of reference for post-graduate students, researchers and academics.

Solar photovoltaics is one of the most promising renewable energy technologies, producing electricity on site directly from the solar radiation without harming the environment and depletion of materials. The Building Integrated Photovoltaic Thermal (BIPVT) system is a technology which merges PV and thermal systems, simultaneously providing both electric and thermal energy. Through this combination more energy is generated per unit surface area in comparison to the standalone photovoltaics system. Benefits of the BIPVT system include significantly increased electrical performance, faster payback than traditional systems, negligible impact on the environment and the product is easier and less expensive to install with low maintenance required. This book describes the recent developments in PV technologies, solar radiation available on the earth, various BIPVT systems and their applications, energy and exergy analysis, carbondioxide migration and credit earned, life cycle cost analysis and life cycle conversion efficiency. Presently there is no single book which covers all the basic and the advanced concepts related to the implementation of solar energy for the passive heating and cooling of the building. In addition to the basic concepts, the book includes the technology advances, modelling and analysis and ongoing research in the area of BIPVT. Key features of book include: -Solar heating and cooling concepts -Thermal comfort -Performance analysis of BIPVT system -Worldwide case studies -Energy payback period -Techno-economics and sustainability of the system The book, written by experts in the field with years of research and teaching, is intended for the specialists, scientists and people involved in research in the disciplines of renewable energy, energy studies, building energy or carbon credit. For the practicing professional, advanced senior or graduate student with work experience, the book should be used as part of an integrative program enabling them to make deep linkages and thus better decisions in the professional world.

This unique book is the first treatment of nanotechnology as the science controlled by the behaviour of thermodynamic small systems. It provides comprehensive discussions on fullerenes as building blocks, Raman spectroscopy as a powerful diagnostic tool, and nanotechnology as the technology bridging the gap between human-made and biological materials systems. Aimed at graduate students, scientists, researchers, and educators interested in academia, government and industry, the text is divided into four chapters. The first covers the potential of nanotechnology to develop a better, deeper understanding of the physical and chemical phenomena observed in natural systems. It also contains a section introducing nanotechnology to the public in simple, non-scientific terms. The second chapter is devoted to Raman spectroscopy and could in itself serve as a basis for a short course on its applications in materials science. The third section covers fullerenes and presents their history and development as well as discussing the structure and production of zero-dimensional, one-dimensional, and two-dimensional fullerenes. The fourth and final chapter serves as a correlation discussion and over view. It emphasizes the unique nano-phenomena exhibited by the fullerene systems as carbon based nanostructured systems. This chapter, and therefore the book, concludes with a discussion on the potential of nano-science and technology to shape the future of human society.

This exciting new book is a unique compilation of data from a wide range of chemical and spectroscopic instrumentation and the integration of nanostructure characterisation drawn from physical, chemical, electrochemical, spectroscopic and electron microscopic measurements. It fills a gap in the current nanomaterials literature by documenting the latest research from scientific journals and patent literature to provide a concise yet balanced and integrated treatment of an interesting topic: titanium oxide nanostructures within the emerging fashionable area of nanomaterials. Of particular interest are the following key chapters: * Modification and Coating Techniques - provides a unique summary and discussion of available techniques to coat surfaces with nanostructured materials * Chemical Properties - relates structure to surface chemistry and hence applications * Structural and Physical Properties - reviews the relationship between nanostructure and physical properties providing a basis for the rationalisation of applications The book, a valuable reference point, is aimed at professionals, postgraduates and industrial research workers in nanomaterials. Readers will gain a knowledge of the methods for synthesising nanomaterials as well as an understanding of their structure and resulting physical characteristics and a knowledge of their (existing and potential) applications.

Chemists are now moving away from volatile, environmentally harmful, and biologically incompatible organic solvents. With its low cost, ready availability, and capacity to remove environmentally unfriendly by-products, water is an obvious replacement. Recent advances in free radical chemistry in water have expanded the versatility and flexibility of homolytic carbon-hydrogen, carbon-carbon, carbon-halogen, carbon-nitrogen bond formations in aqueous media. This textbook highlights the substantial progress which has been made in the last decade to "e;tame"e; the reactive free radical species in aqueous phase reactions. It describes carbon-hydrogen bond formations in aqueous media via radical reactions with a specific focus on HAT (Hydrogen Atom Transfer). Suitable for students of chemistry, industrial chemists and academic researchers, it combines extensive knowledge of free radical chemistry with the latest innovations and creative applications. Divided into five main areas, it covers the: generation of carbon centred free radicals; radical initiators; solubility of substrate; suitability of free radical hydrogen donors, and HAT reactions in aqueous media. The book describes radical reactions in organic and aqueous media and their applications in total synthesis, DNA structural probing, isotope labelling, living polymerization and various other applications. It shows that, armed with an elementary knowledge of kinetics and some common sense, it is possible to harness radicals into tremendously powerful tools for solving synthetic problems. Written with the needs of students in mind, it offers just the right level of detail for undergraduate study. All the basic principles and facts on each topic area are presented in a concise yet comprehensive style that is appropriate for both core and specialist courses. It provides a step-wise introduction, taking students from the basic principles of radical reactions through to their applications in industry and their role in biological and environmental processes. Case studies are used to illustrate reactions in landmark synthesis and problems, with outlined answers, test the reader's understanding. There are also suggestions for further reading.

Biofuels produced from renewable resources offer a more sustainable alternative to fossil fuels. The new edition of this book provides updates on the previously discussed pathways for transportation biofuels.

Reviewing current understanding of the physical origin and modelling of London dispersion forces, this book is ideal for theoretical, physical and synthetic chemists.

By-products of global biodiesel manufacturing are a modern day global fact responsible for igniting a number of year's worldwide intense research activity into human chemical ingenuity. This fully updated and revised 2nd edition depicts how practical limitations posed by glycerol chemistry are solved based on the understanding of the fundamental chemistry of glycerol and by application of catalysis science and technology. The authors report and comment on employable, practical avenues applicable to convert glycerol into value added products of mass consumption. This book is the best-selling reference book in the field. The highly anticipated 2nd Edition is essential reading for anyone interested in understanding whether biodiesel and glycerol refineries are convenient and economically sound.

Implants into the human body, such as hip joints, heart valves and dental crowns, have been increasingly used over the last 40 years or so, and many patients have benefited from their use. But how much is known about the metals, ceramics and polymers that are used in these repairs? This book provides a state-of-the-art account of the chemistry of the synthetic materials used in medicine and dentistry. It looks at the properties and interactions of these materials within the body at a molecular level, and includes discussion of bioengineering and cell biology. In addition, there is an account of the surgical procedures used, as well as extensive coverage of the possible biological reactions to the presence of foreign materials in the body. A brief look at the emerging field of tissue engineering completes the text. Fully referenced, with detailed reviews of the current literature, The Chemistry of Medical and Dental Materials will be an essential starting-point for all those in academia and industry who are involved in the development of new and improved repair materials.

Die Reihe bietet ein Publikationsforum fur innovative Arbeiten zu allen Themengebieten der analytischen Philosophie. Die Bande in dieser Reihe erscheinen in deutscher oder englischer Sprache.

This is a comprehensive introduction to the chemistry of adhesives, and will be of interest to chemists, but also to readers with a background in physical or materials science.

Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments.This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book will provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.

Continuous professional development of chemistry teachers is essential for any effective chemistry teaching due to the evolving nature of the subject matter and its instructional techniques. Professional development aims to keep chemistry teaching up-to-date and to make it more meaningful, more educationally effective, and better aligned to current requirements.Presenting models and examples of professional development for chemistry teachers, from pre-service preparation through to continuous professional development, the authors walk the reader through theory and practice. The authors discuss factors which affect successful professional development, such as workload, availability and time constraints, and consider how we maintain the life-long learning of chemistry teachers. With a solid grounding in the literature and drawing on many examples from the authors' rich experiences, this book enables researchers and educators to better understand teachers' roles in effective chemistry education and the importance of their professional development.

Formaldehyde is virtually ubiquitous in the modern environment due to its cost-effective nature, its use in resin formation, and its preservative properties. Though formaldehyde is necessary for many products and processes important to the world's economy, this economic dependence on formaldehyde comes at a cost to public health. Growth and consequent industrialization rely heavily on formaldehyde use. New buildings-residences, public places, and offices-are not only built with timber preserved by formaldehyde, but they are also furnished with wood, wool, and textile products that contain formaldehyde. The general population faces environmental exposure from indoor and outdoor air pollution, food, and even medicine. Scientific inquiry into formaldehyde exposure has grown in response. This book consolidates the new and established body of formaldehyde research in the scholarly community, focusing on exposure, genotoxicity, and adverse health outcomes. Through this resource, we hope to increase awareness of the broad range of health effects posed by formaldehyde exposure, and to encourage interdisciplinary interest, as well as research, into this pervasive compound-especially in the United States and China, where formaldehyde production and usage is high. This book will be useful to researchers of environmental and occupational exposure, students, and government regulators and anyone exposed to formaldehyde in the workplace and/or at home.

New materials are required to solve global challenges such as the growing energy demand and reducing the threat of new and re-emerging diseases and infections. Metallopolymers is an exciting and promising area of research and this book focuses on the strategy of incorporating transition metals into macromolecules to design functional materials for addressing such problems.The book starts with an introduction to current global challenges and the role of materials science in tackling these, it then discusses the fundamentals of metallopolymers and their synthesis. The final chapters look at specific applications of the materials from photovoltaics and light-emitting diodes for energy conservation, to biological sensors and drug delivery platforms.Written by leading experts in the field, this book is an ideal reference for students and researchers working in polymer chemistry, organometallic chemistry and materials science interested in both the polymers and their applications in energy and health.

This book is aimed at informing organic chemists and natural products chemists on the use of NMR for structure elucidation to enable them to ensure they yield the most reliable possible data in the minimum possible time. It covers the latest pulse sequences, acquisition and processing methods, practical areas not covered in most texts e.g. detailed consideration of the relative advantages and disadvantages of different pulse sequences, choosing acquisition and processing parameters to get the best possible data in the least possible time, pitfalls to avoid and how to minimize the risks of getting wrong structures. Useful in industrial, pharma or research environments, this reference book is for anyone involved with organic chemistry research and, in particular, natural products research requiring advice for getting the best results from the NMR facilities.

In recent years, the use of illegal substances has increased, particularly 'designer' drugs which have rapidly become part of youth culture. The need for all involved in drug control to have up to date information about the subject has never been greater. This book helps meet this need by providing a chemical background to the legal controls on drugs of abuse. Although focussed on the UK, some of the provisions of the Misuse of Drugs Act derive from international treaties; the discussion of technical aspects is therefore of wider relevance. Apart from the Act itself, the book also deals with certain aspects of the Misuse of Drugs Regulations. There is detailed coverage of 'designer drugs' and the generic legislation that was introduced to tackle them. The more recent addition of 35 'Ecstasy'-like substances is covered in depth. The significance to the legislation of terms such as salt, base, stereoisomer, ester, ether, derivative, homologue and isotope are described, and the text is supplemented by 23 Tables and over 80 chemical structures. There are eleven Appendices covering topics such as precursor chemicals, related legislation, stated cases, sentencing guidelines and the chemical characteristics of commonly-abused drugs. Up-to-date lists of controlled drugs, with cross references to their status in UN treaties, are provided and a number of pending and other possible changes to the Act are included together with a guide to nomenclature and synonyms. Although primarily aimed at forensic scientists, this book will be of great benefit to all bodies concerned with drug control, including the police, customs officers, lawyers and government departments.

"e;For centuries fireworks have been a source of delight and amazement in cultures around the world. But what produces their dazzling array of effects? This book takes you behind the scenes to explore the chemistry and physics behind the art of pyrotechnics. Topics covered include history and characteristics of gunpowder; principles behind each of the most popular firework types: rockets, shells, fountains, sparklers, bangers, roman candles and wheels; special effects, including sound effects, coloured smokes and electrical firing; firework safety for private use and displays; and firework legislation. The Chemistry of Fireworks is aimed at students with A level qualifications or equivalent. The style is concise and easy to understand, and the theory of fireworks is discussed in terms of well-known scientific concepts wherever possible. It will also be a useful source of reference for anyone studying pyrotechnics as applied to fireworks. Review Extracts "e;"e;a worthwhile addition to the pyrotechnist's library"e;"e; Fireworks "e;"e;a useful source of information which makes absorbing reading."e;"e; Angewandte Chemie, International Edition"e;

The vast majority of drugs are organic molecular entities. A clear understanding of the organic chemistry of drug degradation is essential to maintaining the stability, efficacy, and safety of a drug product throughout its shelf-life. During analytical method development, stability testing, and pharmaceutical manufacturing troubleshooting activities, one of the frequently occurring and usually challenging events would be the identification of drug degradants and understanding of drug degradation mechanisms and pathways. This book is written by a veteran of the pharmaceutical industry who has first-hand experience in drug design and development, drug degradation mechanism studies, analytical development, and manufacturing process troubleshooting and improvement. The author discusses various degradation pathways with an emphasis on the mechanisms of the underlying organic chemistry, which should aid greatly in the efforts of degradant identification, formulation development, analytical development, and manufacturing process improvement. Organic reactions that are significant in drug degradation will first be reviewed and then illustrated by examples of drug degradation reported in the literature. The author brings the book to a close with a final chapter dedicated to the strategy for rapid elucidation of drug degradants with regard to the current regulatory requirements and guidelines. One chapter that should be given special attention is Chapter 3, Oxidative Degradation. Oxidative degradation is one of the most common degradation pathways but perhaps the most complex one. This chapter employs more than sixty drug degradation case studies with in-depth discussion in regard to their unique degradation pathways. With the increasing regulatory requirements on the quality and safety of pharmaceutical products, in particular with regard to drug impurities and degradants, the book will be an invaluable resource for pharmaceutical and analytical scientists who engage in formulation development, analytical development, stability studies, degradant identification, and support of manufacturing process improvement. In addition, it will also be helpful to scientists engaged in drug discovery and development as well as in drug metabolism studies.

It is believed that beer has been produced, in some form, for thousands of years - the ancient Egyptians being one civilization with a knowledge of the fermentation process. Beer production has seen many changes over the centuries, and Brewing, Second Edition brings the reader right up to date with the advances in the last decade. Covering the various stages of beer production, reference is also made to microbiology within the brewery and some pointers to research on the topic are given. Written by a recently retired brewer, this book will appeal to all beer-lovers, but particularly those within the industry who wish to understand the processes, and will be relevant to students of food or biological sciences.

During the last two decades, the use of NMR spectroscopy for the characterization and analysis of food materials has flourished, and this trend continues to increase today. Currently, there exists no book that fulfils specifically the needs of food scientists that are interested in adding or expanding the use of NMR spectroscopy in their arsenal of food analysis techniques. Current books and monographs are rather addressed to experienced researchers in food analysis providing new information in the field. This book, written by acknowledged experts in the field, fills the gap by offering a day to day NMR guide for the food scientist, affording not only the basic theoretical aspects of NMR spectroscopy, but also practical information on sample preparation, experimental conditions and data analysis. Current developments in the field covered in this book are the availability of solid state NMR experiments such as CP/MAS and more importantly HR-MAS NMR for the analysis of semisolid foods, and the increasing use of chemometrics to analyze NMR data in food metabonomics. Moreover, this book contains an up to date discussion of MRI in food analysis including topics such as food processing and natural changes in food such as ripening. The book is a compact and complete source of information for food scientists who wish to apply methodologies based on NMR spectroscopy in food analysis. It contains information so far scattered in the primary literature, in NMR treatises and food analysis books, in a concise format that makes it appealing to food scientists who have no or minimal experience in magnetic resonance techniques. The inclusion of practical information about NMR instrumentation, experiment setup, acquisition and spectral analysis for the study of different food categories make this book a hands-on manual for food scientists wishing to implement novel NMR spectroscopy-based analytical techniques in their field.

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field.Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.

Confectionery is a topic close to many people's hearts and its manufacture involves some interesting science. The confectionery industry is divided into three classes: chocolate, flour and sugar confectionery. It is the background science of this latter category that is covered in The Science of Sugar Confectionery. The manufacture of confectionery is not a science based industry, as these products have traditionally been created by skilled confectioners working empirically. In fact, scientific understanding of the production process has only been acquired retroactively. Historically however, sugar confectionery has had technological synergies with the pharmaceutical industry, such as making sugar tablets and applying panned sugar coatings. This book gives an introduction to the subject, with some basic definitions and commonly used ingredients and then moves on to discuss the chemistry of various types of sugar confectionery. These include "e;sugar glasses"e; (boiled sweets), "e;grained sugar products"e; (fondants), toffees and fudges, "e;hydrocolloids"e; (gums, pastilles and jellies) and concludes with a chapter dedicated to sugar-free confectionery.