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.

The Twenty Sixth Jerusalem Symposium reflected the high standards of these distinguished scientific meetings, which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The topic at this year's Jerusalem Symposium was reaction dynamics in clusters and condensed phases, which constitutes a truly interdisciplinary subject of central interest in the areas of chemical dynamics, kinetics, photochemistry and condensed matter chemical physics. The main theme of the Symposium was built around the exploration of the interrelationship between the dynamics in large finite clusters and in infinite bulk systems. The main issues addressed microscopic and macroscopic sol vation phenomena, cluster and bulk spectroscopy, photodissociation and vibrational predissociation, cage effects, interphase dynamics, reaction dynamics and energy transfer in clusters, dense fluids, liquids, solids and biophysical systems. The interdisciplinary nature of this research area was deliberated by intensive and extensive interactions between modern theory and advanced experimental methods. This volume provides a record of the invited lectures at the Symposium.

Modeling Chemical Systems using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems. The book first discusses the nature of scientific inquiry using models and simulations, and then describes the nature of cellular automata models. It then gives detailed descriptions, with examples and exercises, of how cellular automata models can be used in the study of a wide variety chemical, physical, and biochemical phenomena. Topics covered include models of water itself, solution phenomena, solution interactions with stationary systems, first- and second-order kinetic phenomena, enzyme kinetics, vapor-liquid equilibrium, and atomic and molecular excited-state kinetics. The student experiences these systems through hands-on examples and guided studies. This book is the first of its kind: a textbook and a laboratory manual about cellular automata modeling of common systems in chemistry. The book is designed to be used as a text in undergraduate courses dealing with complex systems and/or as a computational supplement to laboratory courses taught at the undergraduate level. The book includes: - Compact descriptions of a large variety of physical and chemical phenomena - Illustrative examples of simulations, with exercises for further study - An instructor's manual for use of the program The book will be of great value in undergraduate courses in chemistry, physics, biology, applied mathematics, and bioinformatics, and as a supplement for laboratory courses in introductory chemistry, organic chemistry, physical chemistry, medicinal chemistry, chemical engineering and other courses dealing with statistical and dynamic systems. It allows the exploration of a wide range of dynamic phenomena, many of which are not normally accessible within conventional laboratory settings due to limitations of time, cost, and experimental equipment. The book is both a textbook on applied Cellular Automata and a lab manual for chemistry (physics, engineering) courses with lab activity. It would supplement other lab work and be an additonal book the students would use in the course. The authors have assessed the emerging need for this kind of activity in science labs because of the cost of the practical activitites and the frequent failure of some exercises leading to lost didactic value of some experiments. This book is pioneering an alternative that will grow in use. There are no course directors who would use Cellular Automata exclusively. The authors see an emerging interest in this kind of work in courses that contain lab exercises. One such course is the graduate course that Lemont Kier gives in Life Sciences about complexity. He uses many examples and studies from Cellular Automata in the latter part of this course.

'Shape in Chemistry' looks at molecular shape from a unique perspective: It introduces the reader to the topological concepts and methods of precise shape characterization that are applicable for direct, non-visual description and analysis of general molecular shapes. The author provides a pictorial introduction to all the topological tools necessary for the subjects discussed. Mathematical description is also provided at an easily comprehensible level. New concepts are introduced beginning at the familiar level of stereochemistry and lead on to more advanced topological shape analysis methods. The structure of the book reflects the author's desire to bring the reader to an early appreciation of the power of topology in chemistry. After a brief review of the quantum chemical concept, the author compares the merits of visual, computer graphics methods and nonvisual, algorithmic shape analysis methods. The book ends with the concepts of approximate symmetry and various generalizations of symmetry. 'Shape in Chemistry' is surely destined to become standard reading in the field. It presents a valuable addition to the literature on shape and modeling of molecules for non-specialists organic, physical and medical chemists, researchers in various aspects of QSAR and pharmacological drug design and advanced undergraduate and graduate students.

Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 58, the latest release in this continuous series that covers all aspects of rare earth science, including chemistry, life sciences, materials science and physics, presents interesting chapters on Forensic applications of rare earth materials, and Rare earths, the seventeen-position nob.

Written by a team of internationally recognized experts, this book addresses the most important types of catalytic reactions and catalysts as used in industrial practice. Both applied aspects and the essential scientific principles are described. The main topics can be summarized as follows: heterogeneous, homogeneous and biocatalysis, catalyst preparation and characterization, catalytic reaction engineering and kinetics, catalyst deactivation and industrial perspective.

This volume chronicles the proceedings of the Symposium on Metallized Plastics: Fundamental and Applied Aspects held under the auspices of the Dielectrics and Insulation Division of the Electrochemical Society in Chicago, October 10-12, 1988. This was the premier symposium on this topic and if the comments from the attendees are any barometer of the success of a symposium then it was a grand success. Concomitantly, it has been decided to hold it on a regular basis (at intervals of 18 months) and the second event in this series is planned as a part of the Electrochemical Society meeting in Montreal, Canada, May 6-10, 1990. Metallized plastics find a legion of applications ranging from mundane to very sophisticated. A complete catalog of the various technological applications of metallized plastics will be prohibitively long, so here some eclectic examples should suffice to show why there is such high tempo of R&D activity in the arena of metallized plastics, and all signals indicate that this high tempo will continue unabated. For example, polymeric films are metallized for packaging (food and other products) purposes, and the applications of metallized plastics in the automotive industry are quite obvious. In the field of microelectronics and computer technology, insulators are metallized for interconnection and other functional purposes. Also plastics are metallized to provide electromagnetic shielding.

Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.

Heavy atoms and their compounds are important in many areas of modern technology. Their versatility in the reactions they undergo is the reason that they can be found in most homogeneous and heterogeneous catalysts. Their magnetism is the decisive property that qualifies them as materials for modern storage devices.

The phenomena observed in compounds of heavy atoms such as phosphorescence, magnetism or the tendency for high valency in chemical reactions can to a large extent be traced back to relativistic effects in their electronic structure. Thus, in many respects relativistic effects dominate the physics and chemistry of heavy atoms and their compounds.

Chemists are usually aware of these phenomena. However, the theory behind them is not part of the standard chemistry curriculum and thus not widely known among experimentalists. Whilst the relativistic quantum theory of electronic structure is well established in physics, applications of the theory to chemical systems and materials have been feasible only in the last decade and their practical applications in connection with chemical experiment is somewhat out of sight of modern theoretical physics.

Relativistic Effects in Heavy Element Chemistry and Physics intends to bridge the gap between chemistry and physics on the one hand and theory and experiment on the other.

Topics covered include:

- A broad range from quantum electrodynamics to the phenomenology of the compounds of heavy and superheavy elements;

- A state-of-the-art survey of the most important theoretical developments and applications in the field of relativistic effects in heavy-element chemistry and physics in the last decade;

- Special emphasis on the work of researchers in Europe and Germany in the framework of research programmes of the European Science Foundation and the German Science Foundation.

xvii PART I PROPERTIES OF CRYSTALLINE MATERIALS The Effective U in Oxides and in Sulfides: Conceptual Phase Diagrams and their Applications . . . . . . . . . . . . . . .; . . . . . . . . . . . . . . . 1 John B. Goodenough 1. Definitions 1 2. Interatomic interactions 23 References 44 Electron Correlations in Elementary Structures. The Case of Weak Correlations: Metallic and Covalent Bondings . . . . . . . . . . . . . . . . . 45 J. Friedel Introduct i on 45 1. The H2 molecule 46 2. Other elementary diatomic molecules 52 3. Metallic aggregates 53 4. Macroscopic phases of transition metals 57 5. Aggregates and solids of tetravalent (sp) elements 64 6. Aggregates of covalent dimers 67 7. Weak distortions of metallic closepacked or covalent structures 69 Appendixes 74 References 82 Statistical Thermodynamics of Mixed Valence at Low Temperatures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85 Dieter Wohlleben 1. Introduction 85 2. The free enthalpy without mixing 86 3. The valence fluctuation temperature 89 4. 'The free enthalpy with interconfigurational mlxlng 90 5. Equation of state for the valence fluctuation n e 6. The conduction electron density of states near T=O 98 7. Application to Ce metal 101 8. Acknowledgements 104 References 104 Mixed Valency in Inorganic Chemistry . . . . . . . . . . . . . . . . . . . . 109 P. Day CONTENTS vi Important Discussion of Part I Intermedi ate Val ency (IV) Compounds . . . . . . . . . . . . . . . . . . . . . . . . . . 111 N. F. Mott Thermal Expansion and Specific Heat of Mixed Valence Compounds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117 R. Pott 1. Introduction 117 2. Experiments and experimental results 117 3. Discussion 120 4. Acknowledgements 122 5."

The book deals with various consequences of major nuclear accidents, such as in 1986 in Chernobyl and in 2011 in Fukushima. The public is extremely interested in learning more about the movements and risks posed by radiation in the environment related to food supply and food safety. Radionuclides are found in air, water, soil and even in us not only after nuclear accidents because they occur also in nature. Every day, we ingest and inhale radionuclides in our air and food and the water. This book provides a solid underpinning of the basic physical-chemistry and biogeochemistry of naturally occurring and anthrop radioactivity. The mechanisms of radioactive element transfer in the atmosphere, tropospheric and stratospheric diffusion of radioactivity, environmental contamination from accidents and the impact of atmospheric pollution on the food chain, soil and plants, are analyzed and the analytical methods are illustrated. The question of natural radioactivity concentration in building materials is addressed too. While the book contains many case studies and data for Greece, it is of general value. It contributes to the development of international environmentally safe standards and economically reasonable standard regulations based on justified radiological, social and economical legislation concepts.

Radioactive particles have been released to the environment from a number of sources, including nuclear weapon tests, nuclear accidents and discharges from nuclear installations. Particle characteristics influence the mobility, biological uptake and effects of radionuclides, hence information on these characteristics is essential for assessing environmental impact and risks. This publication presents a series of papers covering sources and source term characterisation, methodologies for characterizing particles, and the impact of particles on the behaviour of radioactive particles in the environment. Sources covered include the Chernobyl accident, nuclear weapons accidents at Thule and Palomares accident, the discharges from Dounreay and Krashnoyarsk, and depleted uranium in Kosovo and Kuwait. The overall aim is that an increased understanding of particle characteristics and behavior will help to reduce some of the uncertainties in environmental impact and risk assessment for particle contaminated areas.

These two volumes together comprise forty papers coming from the most outstanding contributions to the third European Quantum Systems in Chemistry and Physics Workshop held in Granada, Spain (1997). These books cover a very broad spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter. The first volume is subtitled Basic Problems and Model Systems, and includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations, valence theory, and nuclear motions. The second volume is subtitled Advanced Problems and Complex Systems and covers the following topics: response theory, condensed matter, reactive collisions and chemical reactions, and computational chemistry and physics.

According to R.H. Crabtree, Metal Dihydrogen and sigma-Bond Complexes is described as the definitive account of twentieth-century work in the area of sigma complexation'. It covers not only Kubas' discovery of dihydrogen coordination and the study of its structure and general properties but also discusses both the theoretical beliefs and experimental results of bonding and activation of dihydrogen on metal centers and the coordination and activation of C-H, B-H, X-H, and X-Y bonds, giving an overview of one of the hottest areas in chemistry'.

The enormous size of polymer molecules causes their molecular motions to span a broad range of length scales and give rise to viscoelastic behavior. This rate-dependence of the properties is a predominant characteristic of soft materials (rubbers, biopolymers, lubricants, adhesives, etc.). Improving the performance and developing new applications for soft materials require an understanding of the basic principles of how molecular motions underlie physical properties.
This text is intended to provide grounding in fundamental aspects of the dynamic behavior of rubbery materials, adopting a molecular perspective in its treatment to emphasize how microscopic processes are connected to the observed macroscopic behavior. The latest discoveries and advances in the science and technology of rubbery materials are described and critically analyzed.

The role of chemistry in materials processing and performance, at high temperatures, is a key area in today's technology. High temperature chemistry-the combination of inorganic chemistry with high temperatures-has undergone dramatic growth within the past 50 years.
The papers in Materials Chemistry at High Temperatures highlight, in two outstanding volumes, the latest information and techniques in this fast-paced field.
Essential reading for anyone involved in this innovative technology!

This long-awaited and thoroughly updated version of the classic text (Plenum Press, 1970) explains the subject of electrochemistry in clear, straightforward language for undergraduates and mature scientists who want to understand solutions. Like its predecessor, the new text presents the electrochemistry of solutions at the molecular level. The Second Edition takes full advantage of the advances in microscopy, computing power, and industrial applications in the quarter century since the publication of the First Edition. Such new techniques include scanning-tunneling microscopy, which enables us to see atoms on electrodes; and new computers capable of molecular dynamics calculations that are used in arriving at experimental values. A description of the electrochemical stage - the high field region near the interface - is the topic of Chapter 6 and involves a complete rewrite of the corresponding chapter in the First Edition, particularly the various happenings which occur with organic molecules which approach surfaces in solution. The chapter on electrode kinetics retains material describing the Butler-Volmer equation from the First Edition, but then turns to many new areas, including electrochemical theories of potential-dependent gas catalysis. Chapter 8 is a new one devoted to explaining how electrochemists deal with the fast-changing nature of the electrode surface. Quantum Mechanics as the basis to electrode kinetics is given an entirely new look - up to and including considerations of bond-breaking reactions.

"The Exploration of Supramolecular Systems and Nanostructures by Photochemical Techniques" provides a comprehensive view of the most commonly used photochemical and photophysical techniques and their applications to the study of supramolecular systems. Optical inputs are extremely powerful in the study of nanostructures since they can be used both to read the state of the system and to provide it energy to work.
After a brief introduction to the realm of photochemistry, electronically excited state formation and the different pathways of excited state deactivation, the book focuses on the theoretical basis and the practical aspects related to the most widely used photophysical and photochemical techniques, from absorption to time-resolved emission techniques with polarized light. Each chapter illustrates an example of the application of that particular technique to the study of a supramolecular system.
"The Exploration of Supramolecular Systems and Nanostructures by Photochemical Techniques" not only discusses the latest advances of the field of supramolecular photochemistry but it also offers technical and operative details useful in the laboratory. It is therefore suitable for both the novice and the expert.

With the resurgence of nuclear power around the world, and the increasingly important role of hydrogen as a clean energy carrier, the utilization of nuclear energy for large-scale hydrogen production will have a key role in a sustainable energy future. Co-generation of both electricity and hydrogen from nuclear plants will become increasingly attractive. It enables load leveling together with renewable energy and storage of electricity in the form of hydrogen, when electricity prices and demand are lowest at off-peak hours of nuclear plants, such as overnight.

"Hydrogen Production from Nuclear Energy "provides an overview of the latest developments and methods of nuclear based hydrogen production, including electrolysis and thermochemical cycles. Particular focus is given to thermochemical water splitting by the copper-chlorine and sulphur-based cycles. Cycle configurations, equipment design, modeling and implementation issues are presented and discussed. The book provides the reader with an overview of the key enabling technologies towards the design and industrialization of hydrogen plants that are co-located and linked with nuclear plants in the future.

The book includes illustrations of technology developments, tables that summarize key features and results, overviews of recent advances and new methods of nuclear hydrogen production. The latest results from leading authorities in the fields will be presented, including efficiencies, costs, equipment design, and modeling.

This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.

The progress that has recently been made in the field and applications of thermochemistry, having as a consequence an in- crease in the interest of the subject, undoubtedly can be con- sidered highly remarkable. Traditionally, the thermochemist has provided accurate ther- mal data on chemicaZ compounds of practicaZ importance, mainly by calorimetric and by equilibrium studies. The scope has been considerably extended in recent years, following the development of microcalorimetric techniques, of flow calorimetry, of titra- tion calorimetry, and of high temperature calorimetry. The im- pact has been most noticeable in biochemical studies, in metallur- gical studies, and in organometallic and inorganic thermochemis- try. A parallel development has led to increasing output of signi- ficant thermal data on gas-phase transient species (e.g. free ra- dicals, radical ions) by kineticists, and by use of photoioniza- tion spectroscopy, mass spectroscopy and ion-cyclotron resonance spectroscopy. These species are outside the scope of traditional calorimetric study, but as more data on them become available they vastly add to the value of traditional thermochemical data and enable bond energies to be evaluated, and the inter-relation of molecular structure and bonding energy to be more closely exa- mined.

Mobility Gradient of Polystyrene in Films Supported on Solid Substrates, by Yoshihisa Fujii, Hiroshi Morita, Atsushi Takahara and Keiji Tanaka Probing Properties of Polymers in Thin Films Via Dewetting, by Gunter Reiter Heterogeneous and Aging Dynamics in Single and Stacked Thin Polymer Films, by Koji Fukao, Takehide Terasawa, Kenji Nakamura, Daisuke Tahara Heterogeneous Dynamics of Polymer Thin Films as Studied by Neutron Scattering, by Rintaro Inoue and Toshiji Kanaya

The demand for selective organic reactions is growing more acute everyday. Indeed, greater product selectivity has an important impact on energy and resource utilization, in terms of reduced process energy requirements for product separation and purification, in terms of low-value by-products, and in terms of environmental acceptance and compatibility. Moreover, more and more chemicals, especially pharmaceuticals, have to be sold in an optically active form. The search for selectivity constitutes a tremendous challenge for the chemists. In the last two decades, homogeneous transition metal based catalysis has emerged as one of the most promising tools for obtaining selectivity. In connection with developments in this area, this book contains updated and expanded versions of most of the lectures presented at a Cornett course held in Trieste (Italy) in 1989 and sponsored by the European Community. A primary aim is to cultivate a deeper understanding of the parameters that govern the selectivities and stimulate a wider utilization of transition metal based catalysis in organic synthesis. All aspects of selectivity, chemo-, regio-, stereo- and enantioselectivity are considered and illustrated by applications in various fields or organic synthesis. The impact of catalysis in oxydation, reduction, carbonylation reactions, carbene chemistry, in Ni and Pd promoted dimerizations, oligomerizations as well as fonctionalisations is stressed, quite often with special emphasis laid on reaction mechanisms. In this aspect, the last chapter examplifies the interest of high pressure NMR and IR when investigating the nature of reaction intermediates in homogeneous reactions.