Masakatsu Shibasaki, Motomu Kanai, Shigeki Matsunaga, and Naoya Kumagai: Multimetallic Multifunctional Catalysts for Asymmetric Reactions.- Takao Ikariya: Bifunctional transition metal-based molecular catalysts for asymmetric syntheses.- Chidambaram Gunanathan and David Milstein: Bond Activation by Metal-Ligand Cooperation: Design of Green Catalytic Reactions Based on Aromatization-Dearomatization of Pincer Complexes.- Madeleine C. Warner, Charles P. Casey, and Jan-E. Backvall: Shvo s Catalyst in Hydrogen Transfer Reactions.- Noritaka Mizuno, Keigo Kamata, and Kazuya Yamaguchi: Liquid-Phase Selective Oxidation by Multimetallic Active Sites of Polyoxometalate-Based Molecular Catalysts.- Pingfan Li and Hisashi Yamamoto: Bifunctional Acid Catalysts for Organic Synthesis.- Jun-ichi Ito, Hisao Nishiyama: Bifunctional Phebox Complexes for Asymmetric Catalysis."

This book provides a comprehensive description of the catalytic technologies for selective hydrogenation of benzene to cyclohexene. Focusing on selective hydrogenation of benzene to prepare cyclohexene and its downstream products, such as cyclohexanone, bulk chemicals and high-value fine chemicals, it also discusses the objective laws, reaction mechanisms and scientific significance based on experimental data, analysis and characterization results. Given its scope, the book will appeal to a broad readership, particularly professionals at universities and scientific research institutes, senior undergraduates, master's and doctoral graduate students as well as practitioners in industry.

This book treats the experimental methods used to determine the physical properties of explosives and explosions - physical principles, operating procedures and evaluations of results. Aimed at practicing engineers as well as experimental physicists who investigate the effects of explosions, this book will be of interest to research laboratories, manufacturers of explosives, military training establishments, technical laboratories and so forth.

The authors explain at length the principles of chemical kinetics and approaches to computerized calculations in modern software suites - mathcad and maple. Mathematics is crucial in determining correlations in chemical processes and requires various numerical approaches. Often significant issues with mathematical formalizations of chemical problems arise and many kinetic problems cant be solved without computers. Numerous problems encountered in solving kinetics calculations with detailed descriptions of the numerical tools are given. Special attention is given to electrochemical reactions, which fills a gap in existing texts not covering this topic in detail. The material demonstrates how these suites provide quick and precise behavior predictions for a system over time (for postulated mechanisms).Examples, i.e., oscillating and non-isothermal reactions, help explain the use of mathcad more efficiently. Also included are the results of authors' own research toward effective computations.

""Spillover and Mobility of Species and Solid Surfaces"" collects the papers which were presented at the Fifth International Conference Spillover, either as oral or poster contributions, as well as the summaries of the invited lectures. This congress and its publication in the Studies on Surface Science and Catalysis series follow the tradition of previous conferences on spillover, initiated in Lyon, 1983, and continued in Leipzig, 1989, Kyoto 1993 and Dalian, 1997. For the fifth conference, held in S.L. el Escorial (Madrid), the organising committee has attempted to compile representative contributions which illustrate the advances in understanding the spillover phenomenon since 1997. Spillover is a process taking place during the interface of gas reactant molecules (mainly hydrogen and oxygen) on solid surfaces. However, different contributions to the more general area of the chemistry at surfaces, related with the mobility and migration of species, diffusion through membranes, fuel cell catalysts, etc., have also been included. In fact the title of the present volume summarizes this attempt to extend the conference topics towards dynamics at surfaces.
Among the 70 contributions received, the 56 accepted papers were selected on the basis of the reports of at least two international reviewers, according to standards comparable to those applied for other specialised journals. These papers are from 21 different countries.

Molecular magnetism is a new field of research dealing with the synthesis and study of the physical properties of molecular assemblies involving open-shell units. It is essentially interdisciplinary, joining together organic, organometallic and inorganic chemists, as well as theoreticians, physicists and materials scientists.
At the core of research into molecular magnetism lie design and synthesis of new molecular assemblies exhibiting bulk properties such as long-range magnetic ordering or bistability with an hysteresis effect, which confers a memory effect on the system. In such terms, magnetism may be considered a supramolecular function.
The first eight contributions to this volume present the state of the art in organic supramolecular chemistry, emphasising interlocked systems and molecular trees. The following six articles are devoted to molecular materials constructed from organic radicals and transition metal units. Molecular bistability is then focused on, followed by metal-organic and coordination magnetic materials. A new approach to nano-sized particles closes the work.

The study of surfaces has experienced dramatic growth over the past decade. Now, the editors of the internationally celebrated series Advances in Chemical Physics have brought together in this self-contained, special topic volume contributions from leading researchers in the field treating some of the most crucial aspects of the experimental and theoretical study of surfaces. This work delves into such core issues as:

• Kinetics and dynamics of hydrogen adsorption on silicon surfaces.
• Potential energy surfaces of transition- metal-catalyzed chemical reactions.
• High-resolution helium atom scattering as a proof of surface vibrations.
• Ordering and phase transitions in adsorbed monolayers of diatomic molecules.
• The influence of dimensionality on static and dynamic properties of a system.
• New applications to fields as varied as catalysts and the passage of molecules through membranes.

This valuable resource provides important insights into the current state of knowledge about surface properties. Prigogine and Rice's latest work will stimulate the imagination and motivate the exploration of other aspects of this fascinating subject.

Oxidative catalysis by metalloporphyrin systems occupies a prominent role in the current research in the fields of chemical and biological catalysis. Our particular interest and approach has been to collect in the same volume papers dealing with both the chemical and biological aspects of the reactivity of heme systems because of the realization that a better understanding of the complementary discipline can be extremely useful for the researchers from either field. The current progress of the research on synthetic metalloporphyrin catalysts has led to the development of several systems that are able to reproduce the heme-enzyme mediated oxygenation and oxidation reactions, at least in terms of reaction types, mechanisms and often rates. These achievements have stimulated the of creating metalloporphyrin catalysts which are both ambitious project efficient and stable enough to become competitive for large-scale industrial processes. Although this project is still far from being realized, the efforts in this direction parallel those aimed at the application of heme enzymes to chemical technologies, e. g. for the mild, selective oxidation of organics or the detoxification of pollutants. Both the two approaches will be advantageous because while the enzyme systems can achieve selectivities which are probably unattainable by synthetic catalysts, the latter can be active under experimental conditions that would readily inactivate the enzymes.

The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing.

Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance. This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo simulations, etc. It also explores a wide range of materials, from soft materials such as polymeric blends widely used in the chemical industry to hard or inorganic materials such as glasses and alumina.

Features

• Demonstrates how modeling can solve everyday problems for scientists in industry
• Provides a broad overview of theoretical approaches
• Presents a wide range of applications in areas such as materials research, catalysis, pharmaceutical development and electronics
• Emphasizes the relationship between theory and experiments

NMR of Ordered Liquids gives a unique overview of the scope and limitations of the NMR of oriented liquids, based on contributions from acknowledged experts in the field. The book consists of four sections:

-detailed general introduction which covers the basic principles and sophisticated experimental techniques;
-wide variety of applications ranging from NMR studies of small atoms and molecules in anisotropic liquids to the utilization of residual dipolar couplings for structure determination of biological molecules;
-summary of the sophisticated theoretical treatments, computer simulations, and phenomenological models for anisotropic intermolecular interactions that are widely used in the analysis of experimental results;
-overview of the dynamical aspects and relaxation processes relevant for orientationally ordered molecules.

The book about homogeneous catalysis with metal complexes deals with the description of the reductive-oxidative, metal complexes in a liquid phase (in polar solvents, mainly in water, and less in nonpolar solvents). The exceptional importance of the redox processes in chemical systems, in the reactions occuring in living organisms, the environmental processes, atmosphere, water, soil, and in industrial technologies (especially in food-processing industries) is discussed. The detailed practical aspects of the established regularities are explained for solving the specific practical tasks in various fields of industrial chemistry, biochemistry, medicine, analytical chemistry and ecological chemistry. The main scope of the book is the survey and systematization of the latest advances in homogeneous catalysis with metal complexes. It gives an overview of the research results and practical experience accumulated by the author during the last decade.

Prof. Jerzy Sobkowski starts off this 31st volume of Modern Aspects of Electrochemistry with a far-ranging discussion of experimental results from the past 10 years of interfacial studies. It forms a good background for the two succeeding chapters. The second chapter is by S. U. M. Khan on quantum mechanical treatment of electrode processes. Dr. Khan's experience in this area is a good basis for this chapter, the contents of which will surprise some, but which as been well refereed. Molecular dynamic simulation is now a much-used technique in physical electrochemistry and in the third chapter Ilan Benjamin has written an account that brings together information from many recent publications, sometimes confirming earlier modeling approaches and sometimes breaking new territory. In Chapter 4, Akiko Aramata's experience in researching single crystals is put to good advantage in her authoritative article on under- tential deposition. Finally, in Chapter 5, the applied side of electrochemistry is served by Bech-Neilsen et al. in the review of recent techniques for automated measurement of corrosion. J. O'M. Bockris, Texas A&M University B. E. Conway, University of Ottawa R. E. White, University of South Carolina Contents Chapter 1 METAL/SOLUTION INTERFACE: AN EXPERIMENTAL APPROACH Jerzy Sobkowski and Maria Jurkiewicz-Herbich I. Introduction.............................................. 1 II. Molecular Approach to the Metal/Solution Interface............. 3 1. Double-Layer Structure: General Considerations .......... 3 2. Solid Metal/Electrolyte Interface.......................... 8 3. Methods Used to Study Properties ofthe Metal/Solution Interface: Role of the Solvent and the Metal............. 15 The Thermodynamic Approach to the Metal/Solution Interface 35 III.

The present monograph summarizes, in a comprehensive way, several years of joint experimental and theoretical frontier research on ultrafast laser-induced molecular dynamics and its control. Emphasis is set on the characterization of the nuclear dynamics within molecular systems in various environments (gas phase, surfaces, solids, solution, strong fields) triggered by optical excitations spanning from the infrared to the ultraviolet. Building on the converged analysis between experiment and theory, control of chemical reactions is established by means of optimally shaped laser pulses. This paves the road toward new applications and future challenges in this rapidly developing research field.

This book provides an authoritative review of the origin and extraction of strontium and its impact on the environment. It also presents the latest strontium decontamination and remediation strategies. Around the globe, nuclear power is being recognized as a major source of energy and is expected to play a crucial role in meeting the energy requirements of present day society. However, the pros and cons have to be considered, and the safe disposal of large amounts of radionuclide wastes is becoming a matter of great concern. These wastes encompass contaminants such as heavy metals and toxic substances, which may exist in solid, liquid or gaseous forms or a combination of these, and as such, their disposal requires particular attention. The book focuses on 90Sr, which is a predominant isotope of strontium and considered an intermediate level radioactive waste with a half-life of 28.8 years, average biological half-life of 18 years and 546 KeV decay energy. Written by expert contributors, it addresses occurrence, detection and extraction of strontium, the chemical and nuclear properties of strontium isotopes, the fate and migration of strontium in soil, its bioaccumulation, and its associated health impact, mechanistic toxicity response as well as related regulation and remediation. It appeals to scholars, scientists and environmental managers working with strontium contamination in the environment and its consequences.

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.

The interactions of DNA with force are central to manifold fields of inquiry, including the de novo design of DNA nanostructures, the use of DNA to probe the principles of biological self-assembly, and the operation of cellular nanomachines. This work presents a survey of three distinct ways coarse-grained simulations can help characterize these interactions. A non-equilibrium energy landscape reconstruction technique is validated for use with the oxDNA model and a practical framework to guide future applications is established. A novel method for calculating entropic forces in DNA molecules is outlined and contrasted with existing, flawed approaches. Finally, a joint experimental-simulation study of large DNA origami nanostructures under force sheds light on design principles and, through vivid illustrations, their unfolding process. This text provides an accessible and exciting launching point for any student interested in the computational study of DNA mechanics and force interactions.

The fourth edition of "Quantum Chemistry" is an updated textbook on the subject covering the model syllabi of various undergraduate and postgraduate courses. The book contains the basics of quantum mechanics and quantum mechanical laws; applications of translational, vibrational and rotational motions of sub-atomic particles; theories of harmonic oscillator and atomic structure etc. The Hartree Fock self-consistent field methods, configuration, interaction, extended Huckel theory etc. are all presented with utmost clarity and examples. The present edition contains a chapter on matrix-vector methods of quantum mechanics as well as one on density functional theory along with molecular symmetry and group theory with applications to molecular orbital treatment. Steps involved in mathematical derivations are presented in full, leaving no ambiguity. Illustrative examples and practice problems, with hints are provided in each chapter.

Well tailored metal catalysts are catalysts of the new generation resulting from scientific development at the boundary between homogeneous and hetero- geneous chemistry. The main factors involved in making tailored metal catalysts are not those of traditional impregnation in which the chemistry is in general unknown and ill-defined, or of simple ion exchange which involves long-range forces with little control on the local structure through definite and special bond direction. Tailored Metal Catalysts thus has a rather different emphasis from normal review publications in the field of catalysis. Here we concentrate more on the distinct surface chemistry and catalytic properties of important established materials with well-characterized active structures or precursors, although at the same time providing a systematic presentation of relevant data. Many pioneering works have been undertaken in the field of tailored metal catalysts since the early research on polymer-attached homogeneous metal complexes by the British Petroleum Company Ltd. and the Mobil Oil Corpora- tion around 1969; transition metal complexes attached on polymers by Grubbs (1971), Heinemann (1971), Manassen (1971), Pittman (1971), Bursian et al. (1972), Kagan (1973), Bailar (1974); transition metal complexes attached on inorganic oxides by Allum et al. (1972), Ballard (1973), Candlin and Thomas (1974), Murrell (1974), Yermakov (1974); metal carbonyls/polymers by Moffat (1970); metal carbonyls/inorganic oxides by Parkyns (1965), Davie et al. (1969), Banks et al. (1969), Howe (1973), Burwell (1975); metal carbonyl clusters/ polymers by Colhnan (1972); metal carbonyl clusters/inorganic oxides by Robertson and Webb (1974), Anderson (1974), Smith et al. (1975).

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

During the past fifteen years there has been a dramatic increase in the number of different surfaces whose structures have been determined experimentally. For example, whereas in 1979 there were only 25 recorded adsorption structures, to date there are more than 250. This volume is therefore a timely review of the state-of-the-art in this dynamic field.

Chapter one contains a compilation of the structural data base on surfaces within a series of tables that allows direct comparison of structural parameters for related systems. Experimental structural trends amongst both clean surfaces and adsorbate systems are highlighted and discussed.

The next chapter outlines the successes of local density functional theory in predicting the relaxations and reconstructions of clean metal and semiconductor surfaces, and the behaviour of adsorbates such as hydrogen, oxygen and alkali elements on metal surfaces, thereby explaining some of the experimental trends observed within the database. These "ab initio" density functional calculations are of ground state properties at the absolute zero of temperature.

Chapter three provides an introduction to finite temperature effects in a pedagogical review of current statistical mechanical treatments of phase transitions at surfaces, many of which display the prominent role of fluctuations or non-mean field behaviour.

The final chapter discusses the relationship of the reactivity of a surface to its morphology and composition, which is particularly relevant to a fundamental understanding of catalysis.

This fourth volume in the series 'Physics and Chemistry of Materials with Layered Structures' is concerned with providing a critical review of the significant optical and electrical properties by established authors who have themselves made many significant contributions to these fields. Research into these materials has recently gained a new impetus and their fascinating properties have attracted many new research workers. These people should find much of value in the reviews contained in this volume and the editor is very much indebted for the painstaking and hard work put into the preparation of the various chapters by the authors. The optical properties provide useful information for deriving the band struc tures, a knowledge of which is required for an interpretation of measurements on the electronic properties. The chapters by Dr Evans, Dr Williams and Dr Bordas describe different techniques which have provided much detailed data on this subject. An interesting property of these materials is the comparative ease with which thin specimens may be prepared for these measurements and this is highlighted in the super conducting experiments outlined by Professor Frindt and Dr Huntley. These authors together with Dr Vandenberg's chapter on the magnetic properties also describe the interesting and significant intercalation mechanisms whereby a wide range of organic compounds and alkali metals may be incorporated in the lattice. This provides an additional parameter for varying the properties of these materials and may yet be seen to provide eventual possible applications of layer compounds."

Nanoscale Probes of the Solid--Liquid Interface deals with the use of the scanning tunnelling microscope (STM) and related instrumentation to examine the phenomena occurring at the interface between solid and liquid. Scanning probe microscopy (the collective term for such instruments as the STM, the atomic force microscope and related instrumentation) allows detailed, real space atomic or lattice scale insight into surface structures, information which is ideally correlated with surface reactivity. The use of SPM methods is not restricted to ultrahigh vacuum: the STM and AFM have been used on samples immersed in solution or in ambient air, thus permitting a study of environmental effects on surfaces. At the solid--liquid interface the reactivity derives precisely from the presence of the solution and, in many cases, the application of an external potential. Topics covered in the present volume include: the advantages of studying the solid--liquid interface and the obtaining of additional information from probe measurements; interrelationships between probe tip, the interface and the tunnelling process; STM measurements on semiconductor surfaces; the scanning electrochemical microscope, AFM and the solid--liquid interface; surface X-ray scattering; cluster formation on graphite electrodes; Cu deposition on Au surfaces; macroscopic events following Cu deposition; deposition of small metallic clusters on carbon; overpotential deposition of metals; underpotential deposition; STM on nanoscale ceramic superlattices; reconstruction events on Au(ijk) surfaces; Au surface reconstructions; friction force measurements on graphite steps under potential control; and the biocompatibility of materials.

In addition to structure formation in crystallizing polymers and semicrystalline polymers, this second edition completes the topic of transport phenomena. It also reviews solidification by crystallization during cooling and under flow or pressure, which all play an enormous role in polymer melt processing. Generally, there is an intensive interaction between three transport phenomena: heat transfer, momentum transfer (flow, rheology) and (flow induced) crystallization. The strong interaction between the three transport phenomena is a major challenge when it comes to experimentation, and advances in this area are detailed in the book, guiding further development of sound modeling. This book enables readers to follow an advanced course in polymer processing. It is a valuable resource for polymer chemists, applied physicists, rheologists, plastics engineers, mold makers and material scientists.

Principles of Molecular Mechanics Katsunosuke Machida Computational methods in chemistry have become increasingly important over recent years, and today many chemical laboratories in industry and academia are routinely applying the principles of molecular mechanics. This unique book, written from a theoretical chemist's point of view, brings together the mathematical and theoretical basis of calculations used in many molecular mechanics software tools, and will be indispensable for anyone using computational techniques. Principles of Molecular Mechanics contains a discussion of the fundamental analytical expressions used in calculating molecular properties from molecular force fields derived from a wide variety of mathematical and physical methods. Practical algorithms are outlined with an emphasis on speeding up calculation and saving computer memory, essential to researchers designing or improving computer programs for molecular mechanics. This book is essential reading for all researchers and graduate students working in molecular simulations, computational chemistry, theoretical chemistry and physical chemistry.