This text examines in detail mathematical and physical modeling, computational methods and systems for obtaining and analyzing biological structures, using pioneering research cases as examples. As such, it emphasizes programming and problem-solving skills. It provides information on structure bioinformatics at various levels, with individual chapters covering introductory to advanced aspects, from fundamental methods and guidelines on acquiring and analyzing genomics and proteomics sequences, the structures of protein, DNA and RNA, to the basics of physical simulations and methods for conformation searches. This book will be of immense value to researchers and students in the fields of bioinformatics, computational biology and chemistry. Dr. Dongqing Wei is a Professor at the Department of Bioinformatics and Biostatistics, College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai, China. His research interest is in the general area of structural bioinformatics.

Quasielastic neutron scattering has made many important contributions to the atomistic elucidation of diffusion processes in solids. The aim of this book is to inform researchers in solid state physics, solid state chemistry, and inorganic materials science of the potential of quasielastic neutron scattering. The book has been written for experimentalists and contains in its first part the theoretical background on neutrons, neutron scattering, and solid state diffusion, which is essential for the proper use of quasielastic neutron scattering. This general part should be useful for non-experts in the field of neutron scattering and diffusion as well. The second part of the book addresses the experts in this vivid field of research. It summarizes the scientific applications of quasielastic neutron scattering to special solid state materials systems, as for example to hydrogen in metals or to diffusion in solid state ionic conductors.

There is an increasing challenge for chemical industry and research institutions to find cost-efficient and environmentally sound methods of converting natural resources into fuels chemicals and energy. Catalysts are essential to these processes and the Catalysis Specialist Periodical Report series serves to highlight major developments in this area. This series provides systematic and detailed reviews of topics of interest to scientists and engineers in the catalysis field. The coverage includes all major areas of heterogeneous and homogeneous catalysis and also specific applications of catalysis such as NOx control kinetics and experimental techniques such as microcalorimetry. Each chapter is compiled by recognised experts within their specialist fields and provides a summary of the current literature. This series will be of interest to all those in academia and industry who need an up-to-date critical analysis and summary of catalysis research and applications. Catalysis will be of interest to anyone working in academia and industry that needs an up-to-date critical analysis and summary of catalysis research and applications. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading experts in their specialist fields, this series is designed to help the chemistry community keep current with the latest developments in their field. Each volume in the series is published either annually or biennially and is a superb reference point for researchers.

"Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. Authored by renowned experts, the contributions to this handbook-like series are grouped together topically in such a way that each volume deals with a specific sub-field.

Volume 7 is treating fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion, i.e. phenomena of basic importance, especially with respect to separation processes and catalysis. Various methods of measuring adsorption and diffusion are described and discussed, i.e. techniques such as chromatographic, gravimetric and barometric uptake and desorption, nuclear magnetic resonance, infrared spectroscopy, interference microscopy, neutron scattering, frequency response as well as proton profiling.

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).

Features of this book:

- Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD

- Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers

- Provides chemical reactions, interfaces, catalysis, surface phenomena and solids

Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Senior scientists from neighboring and other NATO countries joined their efforts to help this region to get to know their problems, discussed their solutions and how they can be helped out. Distinguished experts described how they had succeeded in developing the solutions to such problem in their countries.

Principles of Coordination Polymerisation, is one of the first books to offer a unified and almost complete view of coordination polymerisation. It focuses on the polymerisation of monomers, belonging to all the important classes of hydrocarbons and non-hydrocarbon monomers, in the presence of various kinds of coordination catalysts.

Taking a user-friendly approach the book examines how the catalyst is involved in each step of the monomer coordination polymerisation process and presents:

• the basic mechanisms which occur during the coordination polymerisation process
• coordination polymerisation of unsaturated hydrocarbon monomers, such as olefins
• problems connected with coordination polymerisation of non-hydrocarbon monomers, such as heterocyclic and heterounsaturated monomers
• the role of co-polymerisation in the plastics and rubber industries
• useful problem exercises at the end of each chapter

Salen Metal Complexes as Catalysts for the Synthesis of Polycarbonates from Cyclic Ethers and Carbon Dioxide, by Donald J. Darensbourg.- Material Properties of Poly(Propylene Carbonates), by Gerrit. A. Luinstra and Endres Borchardt.- Poly(3-Hydroxybutyrate) from Carbon Monoxide, by Robert Reichardt and Bernhard Rieger. - Ecoflex(r) and Ecovio(r): Biodegradable, Performance-Enabling Plastics, by K. O. Siegenthaler, A. Kunkel, G. Skupin and M. Yamamoto.- Biodegradability of Poly(Vinyl Acetate) and Related Polymers, by Manfred Amann and Oliver Minge.- Recent Developments in Ring-Opening Polymerization of Lactones, by P. Lecomte and C. Jerome.- Recent Developments in Metal-Catalyzed Ring-Opening Polymerization of Lactides and Glycolides: Preparation of Polylactides, Polyglycolide, and Poly(lactide-co-glycolide), by Saikat Dutta, Wen-Chou Hung, Bor-Hunn Huang and Chu-Chieh Lin.- Bionolle (Polybutylenesuccinate), by Yasushi Ichikawa, Tatsuya Mizukoshi.- Polyurethanes from Renewable Resources, by David A. Babb.-"

Environmental considerations are increasingly shaping the development of many industries. This is an overview of surfactants and the environment. It goes on to look at new surfactants derived from renewable, "natural" resources such as sucrose, seaweed and starch. Other chapters review a decade of change in the surfactant industry and assess future market trends. Some of the developments in surfactant technology are presented, including "gemini" twin-chained surfactants, sulfobetaines, alkyl phosphates and the use of alkyl alkoxylates and alkyl glucosides in highly alkaline solutions. The volume takes a practical approach throughout.

To the eyes of a chemist, carbon is certainly one of the most fascinating elements of the periodic table. Basically, the electronic structure and atomic size of carbon enables this element to form a variety of bonds with other elements and, most importantly, with other carbon atoms as weIl. These unique features lead to the amazingly complicated molecular structures we encounter e. g. in life sciences and organic chemistry. Of course, the technical importance of carbon is enormou- but I don't want to carry too many coals to Newcastle. Prom the viewpoint of an astrophysicist or chemist, the significance of carbon lies in the fact that it is the most abundant condensable element in space. Born in the interior of stars, and from there expelled into the interstellar medium, it initiates the formation of simple and complex molecules and of nanoscopic grains. These in turn form huge clouds in space - the birthplace of new stars and planetary systems. The decisive role of carbon in interstellar chemistry is widely accepted and the search for more and more families of interstellar carbon-bearing molecules is a topic of ongoing research. The interdisciplinary aspect of carbon also concerns its various solid forms, in which C and the other closed-cage fullerenes are certainly some of the most popular 60 newcomers.

Handbook of Thermal Analysis and Calorimetry, Volume 1: Principles and Practice describes the basic background information common to thermal analysis and calorimetry in general. Thermodynamic and kinetic principles are discussed along with the instrumentation and methodology associated with thermoanalytical and calorimetric techniques. The purpose is to collect the discussion of these general principles and minimize redundancies in the subsequent volumes that are concerned with the applications of these principles and methods. More unique methods, which pertain to specific processes or materials, are covered in later volumes.

The breadth of scientific and technological interests in the general topic of photochemistry is truly enormous and includes, for example, such diverse areas as microelectronics, atmospheric chemistry, organic synthesis, non-conventional photoimaging, photosynthesis, solar energy conversion, polymer technologies, and spectroscopy. This Specialist Periodical Report on Photochemistry aims to provide an annual review of photo-induced processes that have relevance to the above wide-ranging academic and commercial disciplines, and interests in chemistry, physics, biology and technology. In order to provide easy access to this vast and varied literature, each volume of Photochemistry comprises sections concerned with photophysical processes in condensed phases, organic aspects which are sub-divided by chromophore type, polymer photochemistry, and photochemical aspects of solar energy conversion. Volume 34 covers literature published from July 2001 to June 2002. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis.

This multi-authored book provides a comprehensive overview of the latest developments in porous CO2 capture materials, including ionic liquid derived carbonaceous adsorbents, porous carbons, metal-organic frameworks, porous aromatic frameworks, micro porous organic polymers. It also reviews the sorption techniques such as cyclic uptake and desorption reactions and membrane separations. In each category, the design and fabrication, the comprehensive characterization, the evaluation of CO2 sorption/separation and the sorption/degradation mechanism are highlighted. In addition, the advantages and remaining challenges as well as future perspectives for each porous material are covered.

This book is aimed at scientists and graduate students in such fields as separation, carbon, polymer, chemistry, material science and technology, who will use and appreciate this information source in their research. Other specialists may consult specific chapters to find the latest, authoritative reviews.

Dr. An-Hui Lu is a Professor at the State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Faculty of Chemical, Environmental and Biological Science and Technology, Dalian University of Technology, China.

Dr. Sheng Dai is a Corporate Fellow and Group Leader in the Chemical Sciences Division at Oak Ridge National Laboratory (ORNL) and a Professor of Chemistry at the University of Tennessee, USA."

Silicon technology today forms the basis of a world-wide, multi-billion dollar component industry. The reason for this expansion can be found not only in the physical properties of silicon but also in the unique properties of the silicon-silicon dioxide interface. However, silicon devices are still subject to undesired electrical phenomena called "instabilities." These are due mostly to the imperfect nature of the insulators used, to the not-so-perfect silicon-insulator interface and to the generation of defects and ionization phenomena caused by radiation.

The problem of instabilities is addressed in this volume, the third of this book series.

Vol.3 updates and supplements the material presented in the previous two volumes, and devotes five chapters to the problems of radiation-matter and radiation-device interactions. The volume will aid circuit manufacturers and circuit users alike to relate unstable electrical parameters and characteristics to the presence of physical defects and impurities or to the radiation environment which caused them.

This book explores the conversion for solar energy into renewable liquid fuels through electrochemical reactions. The first section of the book is devoted to the theoretical fundamentals of solar fuels production, focusing on the surface properties of semiconductor materials in contact with aqueous solutions and the reaction mechanisms. The second section describes a collection of current, relevant characterization techniques, which provide essential information of the band structure of the semiconductors and carrier dynamics at the interface semiconductor. The third, and last section comprises the most recent developments in materials and engineered structures to optimize the performance of solar-to-fuel conversion devices.

"Electrochemisty at Metal and Semiconductor Electrodes" covers the structure of the electrical double layer and charge transfer reactions across the electrode/electrolyte interface. The purpose of the book is to integrate modern electrochemistry and semiconductor physics, thereby, providing a quantitative basis for understanding electrochemistry at metal and semiconductor electrodes.

Electrons and ions are the principal particles which play the main role in electrochemistry. This text, therefore, emphasizes the "energy level concepts" of electrons and ions rather than the phenomenological thermodynamic and kinetic concepts on which most of the classical electrochemistry texts are based. This rationalization of the phenomenological concepts in terms of the physics of semiconductors should enable readers to develop more "atomistic" and "quantitative" insights into processes that occur at electrodes.

The book incorporates many traditional disciplines of science and engineering such as interfacial chemistry, biochemistry, enzyme chemistry, membrane chemistry, metallurgy, modification of solid interfaces, and materials' corrosion. The text is intended to serve as an introduction for the study of advanced electrochemistry at electrodes and is aimed towards graduates and senior undergraduates studying materials and interfacial chemistry or those beginning research work in the field of electrochemistry.

Volume I contains a brief review of adsorption history and its development for practical purposes up until now. It also presents some important information on adsorbents and catalysts as well as on the methods of their characterization. The part of this volume dealing with practical industrial applications includes chapters presenting advanced technical tools for high capacity adsorption separation of liquid and gas mixtures, development of new adsorbents for removal of hazardous contaminants from combustion flue gases and wastewaters, degasification of coal seams and fabrication of inorganic membranes and their applications. A comprehensive review is also included on contemporary utility of self-assembled monolayers, adsorption proteins and their role in modern industry, adsorption methods in technology of optical fibre glasses, sol-gel technology, solid desiccant dehumidification systems, etc. The articles give both the scientific backgrounds of the phenomena discussed and emphasize their practical aspects.

The chapters give not only brief current knowledge about the studied problems, but are also a source of topical literature on the subject. A comprehensive bibliography on adsorption principles, design data and adsorbent materials for industrial applications for the period 1967-1997 concludes the book.

In this book, recent progress in batteries is firstly reviewed by researchers in three leading Japanese battery companies, SONY, Matsushita and Sanyo, and then the future problems in battery development are stated. Then, recent development of solid state ionics for batteries, including lithium ion battery, metal-hydride battery, and fuel cells, are reviewed. A battery comprises essentially three components: positive electrode, negative electrode, and electrolyte. Each component is discussed for the construction of all-solid-state Batteries. Theoretical understanding of properties of battery materials by using molecular orbital calculations is also introduced.

This volume of Modern Aspects covers a wide spread of topics presented in an authoritative, informative and instructive manner by some internationally renowned specialists. Professors Politzer and Dr. Murray provide a comprehensive description of the various theoretical treatments of solute-solvent interactions, including ion-solvent interactions. Both continuum and discrete molecular models for the solvent molecules are discussed, including Monte Carlo and molecular dynamics simulations. The advantages and drawbacks of the resulting models and computational approaches are discussed and the impressive progress made in predicting the properties of molecular and ionic solutions is surveyed. The fundamental and applied electrochemistry of the silicon/electrolyte interface is presented in an authoritative review by Dr. Gregory Zhang, with emphasis in the preparation of porous silicon, a material of significant technological interest, via anodic dissolution of monocrystalline Si. The chapter shows eloquently how fundamental electrokinetic principles can be utilized to obtain the desired product morphology. Markov chains theory provides a powerful tool for modeling several important processes in electrochemistry and electrochemical engineering, including electrode kinetics, anodic deposit formation and deposit dissolution processes, electrolyzer and electrochemical reactors performance and even reliability of warning devices and repair of failed cells. The way this can be done using the elegant Markov chains theory is described in lucid manner by Professor Thomas Fahidy in a concise chapter which gives to the reader only the absolutely necessary mathematics and is rich in practical examples.

On January 1988, the ascertained and economically accessible reserves of Natural Gas (NG) amounted to over 144,000 billion cubic meters worldwide, corresponding to 124 billion tons of oil equivalents (comparable with the liquid oil reserves, which are estimated to be 138 billion TOE). It is hypothesized that the volume of NG reserve will continue to grow at the same rate of the last decade. Forecasts on production indicate a potential increase from about 2,000 billion cubic meters in 1990 to not more than 3,300 billion cubic meters in 2010, even in a high economic development scenario. NG consumption represents only one half of oil: 1.9 billion TOE/y as compared to 3.5 of oil. Consequently, in the future gas will exceed oil as a carbon atom source. In the future the potential for getting energetic vectors or petrochemicals from NG will continue to grow.

The topics covered in "Natural Gas Conversion V" reflect the large global R&D effort to look for new and economic ways of NG exploitation. These range from the direct conversion of methane and light paraffins to the indirect conversion through synthesis gas to fuels and chemicals. Particularly underlined and visible are the technologies already commercially viable.

These proceedings prove that mature and technologically feasible processes for natural gas conversion are already available and that new and improved catalytic approaches are currently developing, the validity and feasibility of which will soon be documented. This is an exciting area of modern catalysis, which will certainly open novel and rewarding perspectives for the chemical, energy and petrochemical industries.

For a long time, the properties of transition metal and rare earth compounds have fascinated chemists and physicists from a scientific view-point, and more recently also their enormous potential as new materials has been explored. Applications in different fields have already been realized or are under c- rent investigation, for example, new laser materials, IR to visible upconversion systems, compounds for photolithographic processes, systems involving pho- redox processes for solar energy conversion, new photovoltaic devices, chemical sensors, biosensors, electroluminescent devices (OLEDs) for flat panel display systems, supramolecular devices with wide-range definable photophysical properties, materials for energy harvesting, optical information and storage systems, etc. Metal complexes are also highly important in biology and me- cine. Most of the applications mentioned are directly related to the properties of the electronic ground state and the lower-lying excited states. Metal complexes with organic ligands or organometallic compounds exhibit outstanding features as compared to purely organic molecules. For instance, metal compounds can often be prepared and applied in different oxidation states. Furthermore, various types of low-lying electronic excitations can be induced by a suitable choice of ligands, for example, such as metal-centered transitions (MC, e. g. d-d* tran- tion), ligand-centered (LC, e. g. n-n*), metal-to-ligand-charge transfer (MLCT, e. g. d-7r*), intra-ligand-charge-transfer (ILCT) transitions, etc. In particular, the orbitals involved in the resulting lowest excited states determine the photoph- ical and photochemical properties and thus the specific use of the compoun

The proceedings of the VIIth International Symposium on the "Scientific Bases for the Preparation of Heterogeneous Catalysts," are in line with the general scope of this series of events. Emphasis in all Symposia has been on the scientific aspects of the preparation of new and industrial catalysts, or on new methods of preparation, rather than on the catalytic reactions in which such solids are ultimately used. In the present context, the catalytic event itself has only been considered as another, though often decisive, method of catalyst characterization.

This book covers whole aspects of the sulfur isologues of amides. Starting from the synthetic methods of thioamides, a range of synthetic applications to the construction of carbon-sulfur and carbon-carbon bonds, to asymmetric reactions, to formation of heterocycles are described. Among the array of thiocarbonyl compounds, thioamides are readily handled in room temperature air. Some of their characteristic features are that the polarity of C=S bonds in thioamides is much smaller than C=O bonds in ordinary amides, that thioamides possess higher HOMO and lower LUMO when compared with those of ordinary amides, and that carbon atoms alpha to the C=S and nitrogen atoms in thioamides are more acidic than those in ordinary amides. Theoretical studies further disclose their features. Thioamides are also used as ligands to a wide variety of metals. Their unique photophysical properties and catalytic activities are described here. Characteristic features of biologically relevant thioamides, e.g., thiopeptides and related compounds, are the final focus of the book.

The interfacial behaviour of surfactants and proteins, and their mixtures, is of importance in a wide range of areas such as food technology, detergency, cosmetics, coating processes, biomedicine, pharmacy and biotechnology. Methods such as surface and interfacial tension measurements and interfacial dilation and shear rheology characterise the relationships between these interfacial properties and the complex behaviour of foams and emulsions is established. Recently-developed experimental techniques, such as FRAP which enable the measurement of molecular mobility in adsorption layers, are covered in this volume. The development of theories to describe the thermodynamic surface state or the exchange of matter for proteins and protein/surfactant mixtures is also described.

Features of this book:

- Reflects the state-of-the-art research and application of protein interfacial layers rather than a snapshot of only some recent developments.

- Emphasis is placed on experimental details as well as recent theoretical developments.

- New experimental techniques applied to protein interfacial layers are described, such as FRAP or ADSA, or rheological methods to determine the mechanical behaviour of protein-modified interfaces.

- A large number of practical applications, ranging from emulsions relevant in food technology for medical problems such as lung surfactants, to the characterisation of foams intrinsic to beer and champagne production.

The book will be of interest to research and university institutes dedicated to interfacial studies in chemistry, biology, pharmacy, medicine and food engineering. Industrial departments for research and technology in food industry, pharmacy, medicine and brewery research will also find this volume of value.

Catalysis, which until recently had largely been limited to the production of large volume chemical, is now being increasingly used in the production of medium and small volume chemicals. Simultaneously, the role of process intensification in enhancing overall productivity is being increasingly recognised. This usually takes the form of reaction rate enhancement by extending known or emerging laboratory techniques to industrial scale production. Organic Synthesis Engineering describes the application of catalysis in its various forms in organic synthesis, and addresses both the chemical and engineering aspects of catalysts (particularly solid catalysts). It also outlines different techniques of reaction rate and/or selectivity enhancement - a feature not found in any existing books on reaction engineering.