This book describes hydration structures of proteins by combining experimental results with theoretical considerations. It is designed to introduce graduate students and researchers to microscopic views of the interactions between water and biological macromolecules and to provide them with an overview of the field. Topics on protein hydration from the past 25 years are examined, most of which involve crystallography, fluorescence measurements, and molecular dynamics simulations. In X-ray crystallography and molecular dynamics simulations, recent advances have accelerated the study of hydration structures over the entire surface of proteins. Experimentally, crystal structure analysis at cryogenic temperatures is advantageous in terms of visualizing the positions of hydration water molecules on the surfaces of proteins in their frozen-hydrated crystals. A set of massive data regarding hydration sites on protein surfaces provides an appropriate basis, enabling us to identify statistically significant trends in geometrical characteristics. Trajectories obtained from molecular dynamics simulations illustrate the motion of water molecules in the vicinity of protein surfaces at sufficiently high spatial and temporal resolution to study the influences of hydration on protein motion. Together with the results and implications of these studies, the physical principles of the measurement and simulation of protein hydration are briefly summarized at an undergraduate level. Further, the author presents recent results from statistical approaches to characterizing hydrogen-bond geometry in local hydration structures of proteins. The book equips readers to better understand the structures and modes of interaction at the interface between water and proteins. Referred to as "hydration structures", they are the subject of much discussion, as they may help to answer the question of why water is indispensable for life at the molecular and atomic level.

This lecture notesbook presents how enhanced structural information of biomolecular ionscan be obtainedfrom interaction with photons of specific frequency - laser light. The methods described in the book ""Laser photodissociation and spectroscopy of mass-separated biomolecular ions"" make use of the fact that the discrete energy and fast time scale of "photoexcitation "can provide more control in ion activation. This activation is the crucial process producing structure-informative product ions that cannot be generated with more conventional heating methods, such as collisional activation. The book describes how the powerful separation capabilities and sensitivity of mass spectrometry (MS) can be combined with the structural insights from spectroscopy by measuring vibrational and electronic spectra of trapped analytes. The implementation of laser-based "photodissociation "techniques in MS requires basic knowledge of tunable light sources and ion trapping devices.

This book introduces the reader to key concepts and approaches in molecular spectroscopy, and the light sources and ion traps employed in such experiments. The power of the methods is demonstrated by spectroscopic interrogation of a range of important biomolecular systems, including "peptides," "proteins," and "saccharides," with laser light in the ultraviolet-visible, and infrared range. The book ""Laser photodissociation and spectroscopy of mass-separated biomolecular ions"" isan indispensable resource for students and researchers engaged or interestedin this emerging field. It provides the solid background of key concepts and technologies for the measurements, discusses state-of-the-art experiments, and provides an outlook on future developments and applications."

Electrochemistry plays an important role in preserving our cultural heritage. For the first time this has been documented in the present volume. Coverage includes both electrochemical processes such as corrosion and electroanalytical techniques allowing to analyse micro- and nanosamples from works of art or archaeological finds. While this volume is primarily aimed at electrochemists and analytical chemists, it also contains relevant information for conservators, restorers, and archaeologists.

The second supplement to the three volume reference work Comprehensive Asymmetric Catalysis critically reviews new developments to the hottest topics in the field written by recognised experts. Seven chapters which are already in the major reference work have been supplemented and additionally a new chapter on Aminohydroxylation of Carbon-Carbon Double Bonds has been included. Thus, the state of the art in this area is now re-established. Together with the basic three volume book set and Supplement 1 it is not only the principal reference source for synthetic organic chemists, but also for all scientific researchers who use chiral compounds in their work (for example, in biochemical investigations and molecular medicine) as well as for pharmaceutical chemists and other industrial researchers who prepare chiral compounds.

This book covers the results obtained in the Tera op Workbench project during a four years period from 2004 to 2008. The Tera op Workbench project is a colla- ration betweenthe High PerformanceComputingCenter Stuttgart (HLRS) and NEC Deutschland GmbH (NEC-HPCE) to support users to achieve their research goals using high performance computing. The Tera op Workbench supports users of the HLRS systems to enable and - cilitate leading edge scienti c research. This is achieved by optimizing their codes and improving the process work ow which results from the integration of diff- ent modules into a "hybrid vector system". The assessment and demonstration of industrial relevance is another goal of the cooperation. The Tera op Workbench project consists of numerous individual codes, grouped together by application area and developed and maintained by researchers or c- mercial organizations. Within the project, several of the codes have shown the ab- ity to reach beyond the TFlop/s threshold of sustained performance. This created the possibility for new science and a deeper understanding of the underlying physics. The papers in this book demonstrate the value of the project for different scienti c areas.

Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued.

Magnetic resonance techniques are especially interesting in the study of colloids and interfaces due to their unique ability to elucidate structure, dynamics and function at the atomic and molecular level. This book illustrates the most up to date applications of innovative NMR and EPR techniques, including magnetic resonance imaging and microscopy, to gas-solid and liquid-solid interfaces, organic and biological surfaces, microemulsions, liquid crystals, membranes, structure and dynamics of polymers and micellar systems, and diffusion in heterogeneous systems.

A compendium of advanced NMR and EPR techniques and a state of the art description of the power of advanced new methodologies for the study of molecular dynamics and interfaces.

The study of physical adsorption has enormous economic and technical value, while continuing to present significant scientific challenges. During the last few years three significant trends have become manifest: significant theoretical advances; instrumental developments allowing detailed characterization of materials, including microporous solids; and the realization that closer coupling of scientific and technological lines of enquiry can lead to both greater scientific understanding and better technology. Topics covered include: the dramatic progress in theoretical analysis; breakthroughs in experimentation; the unique aspects of transport in micropores; and the application of physical adsorption in industrial processes. Audience: Specialized workers will find the updated material invaluable. University lecturers may use material in the book for introductory or graduate courses. The extensive literature references point to further detailed studies.

Reinforce students' understanding throughout their course; clear topic summaries with sample questions and answers will improve exam technique to achieve higher grades. Written by examiners and teachers, Student Guides: * Help students identify what they need to know with a concise summary of the topics examined in the AS and A-level specification * Consolidate understanding with exam tips and knowledge check questions * Provide opportunities to improve exam technique with sample graded answers to exam-style questions * Develop independent learning and research skills * Provide the content for generating individual revision notes

The hydrogen bond represents an important interaction between molecules, and the dynamics of hydrogen bonds in water create an ever-present question associated with the process of chemical and biological reactions. In spite of numerous studies, the process remains poorly understood at the microscopic level because hydrogen-bond dynamics, such as bond rearrangements and hydrogen/proton transfer reactions, are extremely difficult to probe. Those studies have been carried out by means of spectroscopic methods where the signal stems from the ensemble of a system and the hydrogen-bond dynamics were inferred indirectly. This book addresses the direct imaging of hydrogen-bond dynamics within water-based model systems assembled on a metal surface, using a scanning tunneling microscope (STM). The dynamics of individual hydrogen bonds in water clusters, hydroxyl clusters, and water-hydroxyl complexes are investigated in conjunction with density functional theory. In these model systems, quantum dynamics of hydrogen bonds, such as tunneling and zero-point nuclear motion, are observed in real space. Most notably, hydrogen atom relay reactions, which are frequently invoked across many fields of chemistry, are visualized and controlled by STM. This work presents a means of studying hydrogen-bond dynamics at the single-molecule level, providing an important contribution to wide fields beyond surface chemistry.

Seven review articles and original papers provide a representative overview of the research work done in hydrogen bond research at Austrian universities. The topics covered by the contributions are: state-of-the-art of understanding hydrogen bonding in biopolymers; recent NMR techniques for studying hydrogen bonding in aqueous solutions; intramolecular hydrogen bonding and proton transfer in a class of Mannich bases derived from substituted phenols and naphthols; competition between intramolecular hydrogen bonds in ortho-disubstituted phenols; molecular dynamic simulations on proton transfer in 5,8-dihydroxynaphthoquinone and in the formic acid dimer; accurate calculations of the intermolecular interactions in cyanoacetylen dimers; correlation between OH...O bond distances and OH stretching frequencies as derived from structural and spectroscopic data of minerals.

This book provides an overview of the latest developments in the field of nanoparticle catalysis. It not only discusses established topics in detail, but also explores several emerging topics. Catalysis with nanoparticles is expanding exponentially and is attracting significant interest due to the many exciting findings being reported. Mastering the synthesis, characterization, stabilization and use of these catalysts offers numerous possibilities that far exceed those of classic heterogeneous and homogeneous catalysis.

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.

Li-Co-Mn-Ni oxides have been of extreme interest as potential positive electrode materials for next generation Li-ion batteries. Though many promising materials have been discovered and studied extensively, much debate remains in the literature about the structures of these materials. There is no consensus as to whether the lithium-rich layered materials are single-phase or form a layered-layered composite on the few nanometer length-scales. Much of this debate came about because no phase diagrams existed to describe these systems under the synthesis conditions used to make electrode materials. Detailed in this thesis are the complete Li-Co-Mn-O and Li-Mn-Ni-O phase diagrams generated by way of the combinatorial synthesis of mg-scale samples at over five hundred compositions characterized with X-ray diffraction. Selected bulk samples were used to confirm that the findings are relevant to synthesis conditions used commercially. The results help resolve a number of points of confusion and contradiction in the literature. Amongst other important findings, the compositions and synthesis conditions giving rise to layered-layered nano-composites are presented and electrochemical results are used to show how better electrode materials can be achieved by making samples in the single phase-layered regions.

As the title suggests, Isotope Effects in the Chemical, Geological and Bio Sciences deals with differences in the properties of isotopically substituted molecules, such as differences in the chemical and physical properties of water and the heavy waters. Since the various fields in which isotope effects are applied do not only share fundamental principles but also experimental techniques, this book includes a discussion of experimental apparatus and experimental techniques.

Isotope Effects in the Chemical, Geological and Bio Sciences is an educational monograph addressed to graduate students and others undertaking isotope effect research. The fundamental principles needed to understand isotope effects are presented in appropriate detail. While it is true that these principles are more familiar to students of physical chemistry and some background in physical chemistry is recommended, the text provides enough detail to make the book an asset to students in organic and biochemistry, and geochemistry.

This thesis addresses two fundamental areas in contemporary organic chemistry: synthesis of natural products and catalytic asymmetric synthesis. Firstly, a new methodology, developed by our research group, which allows the asymmetric synthesis of lactones, a structural unit ubiquitous in natural products, was utilised in the synthesis of a number of natural product analogues that showed significant biological activity. Secondly, the development of a catalytic asymmetric synthesis of a key structural motif present in a number of natural products and pharmaceuticals was accomplished. During the course of this work we discovered dual stereo control, which is significant because it allows the configuration of a new stereo centre to be controlled by a simple change of proton source.

What happens when a chemical is released into the environment? It diffuses, disperses, adsorbs, reacts, and/or changes state. To predict and analyze this process, the mathematics of diffusion is applied to lakes, rivers, groundwater, the atmosphere, the oceans, and transport between these media. A sustainable world requires a deep understanding of the transport of chemicals through the environment and how to address and harness this process. This volume presents a succinct and in-depth introduction to this critical topic. Featuring authoritative, peer-reviewed articles from the Encyclopedia of Sustainability Science and Technology, Transport and Fate of Chemicals in the Environment represents an essential one-stop reference for an audience of researchers, undergraduate and graduate students, and industry professionals.

This book is devoted to the emerging field of techniques for visualizing atomic-scale properties of active catalysts under actual working conditions, i.e. high gas pressures and high temperatures. It explains how to understand these observations in terms of the surface structures and dynamics and their detailed interplay with the gas phase. This provides an important new link between fundamental surface physics and chemistry, and applied catalysis. The book explains the motivation and the necessity of operando studies, and positions these with respect to the more traditional low-pressure investigations on the one hand and the reality of industrial catalysis on the other. The last decade has witnessed a rapid development of new experimental and theoretical tools for operando studies of heterogeneous catalysis. The book has a strong emphasis on the new techniques and illustrates how the challenges introduced by the harsh, operando conditions are faced for each of these new tools. Therefore, one can also read this book as a collection of recipes for the development of operando instruments. At present, the number of scientific results obtained under operando conditions is still limited and mostly focused on a simple test reaction, the catalytic oxidation of CO. This reaction thus forms a natural binding element between the chapters, linking the demonstrations of new techniques, and also connecting the theoretical and experimental studies. Some first results on other reactions are also presented. If there is one thing that can be concluded already in this early stage, it is that the catalytic conditions themselves can have dramatic effects on the structure and composition of the surfaces of catalysts, which, in turn can greatly affect the mechanisms, the activity, and the selectivity of the chemical reactions that they catalyze.

This book introduces readers to the use of formic acid for efficient organic synthesis. It describes the N-methylation of aromatic and aliphatic amines with formic acid using a boron-based catalyst [B(C6F5)3] in combination with silanes and without the need for an expensive transition metal catalyst. It also shows that formic acid interacts with alkynes and allyl alcohols through a carbonylation process that generates carbon monoxide in situ from nickel and palladium catalysis, respectively, doing away with the need to use high-pressure CO gas and offering a user-friendly and practical method for preparing functionalized , - and , -unsaturated carboxylic acids. The findings presented not only enrich the field of 'C1 chemistry,' but also support the advancement of green and sustainable chemistry.

This book covers the results of investigations into the mechanisms and kinetics of thermal decompositions of solid and liquid substances on the basis of thermochemical analyses of the processes. In the framework of the proposed ideas, the main features of these reactions are explained and many problems and unusual phenomena, which have accumulated in this field, are interpreted. New methods of TA measurement and calculation have been developed, which permit the precision and accuracy of determination of kinetic parameters to be increased substantially. Reliable kinetic characteristics have been obtained and the decomposition mechanisms for several tens of substances have been interpreted. These include different classes of compounds: crystalline hydrates, oxides, hydroxides, nitrides, azides, nitrates, sulfates, carbonates and oxalates.

Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. Fro over 90 years The Royal Society of chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic, and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.

Many books are available that detail the basic principles of the different methods of surface characterization. On the other hand, the scientific literature provides a resource of how individual pieces of research are conducted by particular labo- tories. Between these two extremes the literature is thin but it is here that the present volume comfortably sits. Both the newcomer and the more mature scientist will find in these chapters a wealth of detail as well as advice and general guidance of the principal phenomena relevant to the study of real samples. In the analysis of samples, practical analysts have fairly simple models of how everything works. Superimposed on this ideal world is an understanding of how the parameters of the measurement method, the instrumentation, and the char- teristics of the sample distort this ideal world into something less precise, less controlled, and less understood. The guidance given in these chapters allows the scientist to understand how to obtain the most precise and understood measu- ments that are currently possible and, where there are inevitable problems, to have clear guidance as the extent of the problem and its likely behavior.

Ion implantation is one of the key processing steps in silicon integrated circuit technology. Some integrated circuits require up to 17 implantation steps and circuits are seldom processed with less than 10 implantation steps. Controlled doping at controlled depths is an essential feature of implantation. Ion beam processing can also be used to improve corrosion resistance, to harden surfaces, to reduce wear and, in general, to improve materials properties. This book presents the physics and materials science of ion implantation and ion beam modification of materials. It covers ion-solid interactions used to predict ion ranges, ion straggling and lattice disorder. Also treated are shallow-junction formation and slicing silicon with hydrogen ion beams. Topics important for materials modification topics, such as ion-beam mixing, stresses, and sputtering, are also described.

At present, three-dimensional free-radical polymerization (TFRP) is a special ?eld of radical polymerization. TFRP is characterized by speci?c kinetic regularities and mechanisms of processes for the formation of cross-linked or hyper-branched po- mers, and they are different from the kinetics and mechanism of classical radical polymerization. The fundamental studies of kinetics and mechanism of TFRP with formation of cross-linked polymers have been carried out in three stages. The ?rst stage lasted from 1960 until 1983, and the main mechanisms of TFRP of oligo(acrylates) were established during this stage [1-3]. Condensation telomerization, being a universal oligo(acrylate) synthesis procedure, allows us to vary certain molecular parameters, such as length and ?exibility of oligomeric blocks, number and type of reactive groups (methacrylic or acrylic groups), and chemical nature of atomic groups of an oligomeric block, which represent the centers of strong intermolecular interactions. For this reason, oligo(acrylates) were very convenient compounds for establi- ing the main kinetic regularities of TFRP and regularities of formation of polymer three-dimensional cross-linkedstructures,according totheso-calledmicrohetero- neous mechanism (G.V. Korolev, 1977), at the topological and morphological levels.