Solid-State NMR is a branch of Nuclear Magnetic Resonance which is presently experiencing a phase of strongly increasing popularity. The most striking evidence is the large number of contributions from Solid-State Resonance at NMR meetings, approaching that ofliquid state resonance. Important progress can be observed in the areas of methodological developments and applications to organic and inorganic matter. One volume devoted to more or less one of each of these areas has been published in the preceding three issues. This volume can be considered an addendum to this series. Selected methods and applications of Solid-State NMR are featured in three chapters. The first one treats the recoupling of dipolar interactions in solids, which are averaged by fast sample rotation. Following an introduction to effective Hamiltonians and Floquet theory, different types of experiment such as rotary resonance, dipolar chemical shift correlation spectroscopy, rotational resonance and multipulse recoupling are treated in the powerful Floquet formalism. In the second chapter, the different approaches to line narrowing of quadrupolar nuclei are reviewed in a. consistent formulation of double resonance (DaR) and dynamic angle spinning (DAS). Practical aspects of probe design are considered as well as advanced 2D experiments, sensitivity enhancement techniques, and spinning sideband manipulations. The use of such techniques dramatically increases the number of nuclei which can be probed in high resolution NMR spectroscopy. The final chapter describes new experimental approaches and results of structural studies of noncrystalline solids."

I feel very honored that I have been asked to write a Foreword to this book. The subject of the book - "Coupled cluster theory" - has been around for about half a century. The basic theory and explicit equations for closed-shell ground states were formulated before 1970. At the beginning of the seventies the rst ab initio calcu- tion were carried out. At that time speed and memory of computers were very limited compared to today's standards. Moreover, the size of one-electron bases employed was small, so that it was only possible to achieve an orientation in methodical aspects rather than to generate new signi cant results. Extensive use of the coupled-cluster method started at the beginning of the eighties. With the help of more powerful computers the results of coupled-cluster approaches started to yield more and more interesting results of relevance to the interpretation of experimental data. New ideas in methodology kept appearing and computer codes became more and more ef cient. This exciting situation continues to this very day. Remarkably enough, even the - quired equations can now be generated by a computer with the help of symbolic languages. The size of this monograph and the rich variety of articles it contains attests to the usefulness and viability of the couple-cluster formalism for the h- dling of many-electron correlation effects. This represents a vivid testimony of a tremendous work that has been accomplished in coupled-cluster methodology and its exploitation.

1. A.-R. Grimmer, Berlin, FRG; B. Bl}mich, Aachen, FRG: Introduction to Solid-State NMR 2. F. Laupretre, Paris, France: High-Resolution 13C NMRInvestigations of Local Dynamics in Bulk Polymers at Temperatures Below andAbove the Glass-Transition Temperature 3. D. Raftery, Philadelphia, PA;B.F. Chmelka, Santa Barbara, CA: Xenon NMR Spectroscopy 4. G. Fleischer, Leipzig, FRG; F. Fujara, Mainz, FRG: NMR as a Generalized Incoherent Scattering Experiment 5. P. Bl}mler, B. Bl}mich, Mainz, FRG: NMR Imaging of Solids

For chemists, biochemists, physicists and materials scientists, pressure as an experimental variable represents a tool that provides unique information about the microscopic properties of the materials being studied. In addition to its use as a research tool for investigating the energetics, structure, dynamics and kinetics of molecular transformations of materials, pressure is also being used to modify the properties of materials to preserve or improve their properties. The contributions collected here cover the main areas of high pressure research, including applications in materials science, condensed matter physics, chemistry and biochemistry. In addition, some papers offer more specialised aspects of high pressure studies. The book makes clear the impressive range of fundamental and applied problems that can be studied by high pressure techniques and also points towards a major growth of high pressure science and technology in the new millennium.

By incorporating biologically-inspired functions into ICT, various types of new-generation information and communication systems can be created. Just some example of areas already benefiting from such design inspiration are network architectures, information processing, molecular communication, and complex network modeling for solving real world-problems. This book provides the theoretical basis for understanding these developments and explains their practical applications. Highlighted inserts appears throughout to help readers to understand the very latest topics in these emerging research fields. The book ends with a more philosophical discussion on how new ICT solutions can be found by looking at analogous systems in biology. This new way of thinking may help researchers and practitioners to apply innovative ideas in developing next-generation technologies.

Understanding molecular orbitals (MOs) is a prerequisite to appreciating many physical and chemical properties of matter. This extensively revised second edition of A Pictorial Approach to Molecular Bonding presents the author's innovative approach to MOs, generating them pictorially for a wide variety of molecular geometries. A major enhancement to the second edition is the PC- and Macintosh-compatible Nodegame software, which is coordinated with the text and aids in pictorially teaching molecular orbital theory using generator orbitals.

Fundamentals of Continuum Mechanics of Soils provides a long-needed general scheme for the study of the important yet problematic material of soil. It closes the gap between two disciplines, soil mechanics and con- tinuum mechanics, showing that the familiar concepts of soil mechanics evolve directly from continuum mechanics. It confirms concepts such as pore pressures, cohesion and dependence of the shear stress on consolidation, and rejects the view that continuum mechanics cannot be applied to a material such as soil. The general concepts of continuum mechanics, field equations and constitutive equations are discussed. It is shown how the theory of mixtures evolves from these equations and how, along with energetics and irrevers- ible thermodynamics, it can be applied to soils. The discussion also sheds light on some aspects of mechanics of materials, especially compressible materials. Examples are the introduction of the Hencky measure of strain, the requirement of dual constitutive equations, and the dependence of the spent internal energy on the stored internal energy. Researchers in engineering mechanics and material sciences may find that the results of experiments on soils can be generalized and extended to other materials. The book is a reference text for students familiar with the fundamentals of mechanics, for scholars of soil engineering, and for soil scientists. It is also suitable as an advanced undergraduate course in soil mechanics.

This book consists of two parts, the first dealing with dissipative structures and the second with the structure and physics of chaos. The first part was written by Y. Kuramoto and the second part by H. Mori. Throughout the book, emphasis is laid on fundamental concepts and methods rather than applications, which are too numerous to be treated here. Typical physical examples, however, including nonlinear forced oscilla tors, chemical reactions with diffusion, and Benard convection in horizontal fluid layers, are discussed explicitly. Our consideration of dissipative structures is based on a phenomenolog ical reduction theory in which universal aspects of the phenomena under consideration are emphasized, while the theory of chaos is developed to treat transport phenomena, such as the mixing and diffusion of chaotic orbits, from the viewpoint of the geometrical phase space structure of chaos. The title of the original, Japanese version of the book is Sanitsu Kozo to Kaosu (Dissipative Structures and Chaos). It is part of the Iwanami Koza Gendai no Butsurigaku (Iwanami Series on Modern Physics). The first Japanese edition was published in March 1994 and the second in August 1997. We are pleased that this book has been translated into English and that it can now have an audience outside of Japan. We would like to express our gratitude to Glenn Paquette for his English translation, which has made this book more understandable than the original in many respects."

The state-of-the-art in contemporary theoretical chemistry is presented in this 4-volume set with numerous contributions from the most highly regarded experts in their field. It provides a concise introduction and critical evaluation of theoretical approaches in relation to experimental evidence.

Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys tems and polymers to organic and organo-metallic molecules, metallic clus ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition al ab initio methods, especially when compared with correlated ab initio methods."

Solid-State NMR is a branch of Nuclear Magnetic Resonance which is presently experiencing a phase of strongly increasing popularity. The most striking evidence is the large number of contributions from Solid-State Resonance atNMR meetings, approaching that ofliquid state resonance. Important progress can be observed in three areas: Methodological developments, applications to inorganic matter, and applications to organic matter. These developments are intented to be captured in three volumes in this series, each of them being devoted to more or less one of these areas. The present volume on Solid-State NMR III is devoted mainly to organic matter. The recent developments of deuteron NMR and their applications are reviewed in the first chapter. Crosspolarization, MAS, and dynamic angle spinning are being explored for enhancement of information and sensitivity. In addition to the analysis of classical relaxation times and modern 2D spectra, detailed dynamic information becomes accessible from investigations of the relaxation time anisotropies. The second chapter examines cross-polarization in static and rotating solids under conditions of spin diffusion and thermal motion. The underlying dipole-dipole interaction is further exploited by the techniques described in the third chapter for studies of polymer-polymer miscibility. Short range techniques are discriminated from long-range techniques based on spin diffusion. The use ofthese techniques is illustrated by a case study ofPMMAJPVF blends. The last chapter addresses novel z methods and applications of two-dimensional exchange NMR for investigations of relative molecular orientations, polymer morphology, molecular dynamics, and macroscopic molecular order."

When this book was first published in 1984, the discovery of laser-induced mutliphoton chemical reactions had led to a resurgence of interest in the theory of unimolecular reactions. Attempts to explain these phenomena had been built on a very imperfectly understood theory of thermal unimolecular reactions. In this book, Professor Pritchard presents a treatment that dissects the unimolecular reaction process into a sequence of distinct phases, so that the assumptions of the theory can be clearly seen, and confusion over the theory avoided. As such it provides a self-consistent foundation upon which to begin to treat these phenomena. Postgraduate students and research workers in physical chemistry will find this an invaluable textbook on a topic that has suddenly become of primary importance.

The contributions to this book cover a wide range of applications of Soft Computing to the chemical domain. The early roots of Soft Computing can be traced back to Lotfi Zadeh's work on soft data analysis [1] published in 1981. 'Soft Computing' itself became fully established about 10 years later, when the Berkeley Initiative in Soft Computing (SISC), an industrial liaison program, was put in place at the University of California - Berkeley. Soft Computing applications are characterized by their ability to: * approximate many different kinds of real-world systems; * tolerate imprecision, partial truth, and uncertainty; and * learn from their environment. Such characteristics commonly lead to a better ability to match reality than other approaches can provide, generating solutions of low cost, high robustness, and tractability. Zadeh has argued that soft computing provides a solid foundation for the conception, design, and application of intelligent systems employing its methodologies symbiotically rather than in isolation. There exists an implicit commitment to take advantage of the fusion of the various methodologies, since such a fusion can lead to combinations that may provide performance well beyond that offered by any single technique.

Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations.

This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

This volume develops multiscale and multiphysics simulation methods to understand nano- and bio-systems by overcoming the limitations of time- and length-scales. Here the key issue is to extend current computational simulation methods to be useful for providing microscopic understanding of complex experimental systems. This thesis discusses the multiscale simulation approaches in nanoscale metal-insulator-metal junction, molecular memory, ionic transport in zeolite systems, dynamics of biomolecules such as lipids, and model lung system. Based on the cases discussed here, the author suggests various systematic strategies to overcome the limitations in time- and length-scales of the traditional monoscale approaches.

In NMR, it is well-known that the chemical shift conveys structural informa tion, e. g. a carbonyl carbon will have a resonance frequency appreciably dif ferent from a methyl carbon, etc. The relation between structure and chemical shift is mostly established by empirical rules on the basis of prior experience. It is only quite recently that the advent of both comparatively cheap comput ing power and novel quantum chemistry approaches have provided feasible routes to calculate the chemical shift at the ab initio level for molecules of reasonable size. This raises the question whether application of these novel theoretical concepts offers a means of obtaining new structural information for the complex chain molecules one deals with in polymer science. Solid state 13C-NMR spectra of glassy amorphous polymers display broad, partially structured resonance regions that reflect the underlying disorder of the polymer chains. The chemical shift responds to the variation of the ge ometry of the chain, and the broad resonance regions can be explained by an inhomogeneous superposition of various chain geometries (and thus chem ical shifts). In this review, we present a novel approach to combine polymer chain statistical models, quantum chemistry and solid state NMR to pro vide quantitative information about the local chain geometry in amorphous polymers. The statistical model yields the relative occurrence of the various geometries, and quantum chemistry (together with a force field geometry op timization) establishes the link between geometry and chemical shift."

"Ideas of Quantum Chemistry" shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.

"Ideas of Quantum Chemistry" has both textbook and reference work aspects. Like a textbook, the material is organized into digestible sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. An appendix on the Internet supplements this book.
Presents the widest range of quantum chemical problems covered in one book Unique structure allows material to be tailored to the specific needs of the reader Informal language facilitates the understanding of difficult topics

In 1931 Vrey, Brickwedde, and Murphy discovered the hydrogen isotope deuterium. The isotopic enrichment was found to arise from the fact that the electrolysis oflight water is faster than of heavy water [1,2]. This success showed that although different isotopes of an element behave identically from a chemical standpoint the different isotopic masses nevertheless lead to both isotope effects on equilibrium as well as on rate constants of chemical reactions. Soon, ratios of equilibrium constants of isotopic reactions were called "equilibrium isotope effects" (EIE), ratios of isotopic rate constants "kinetic isotope effects" (KIE). Isotope effects have been found to be especially large for those elements which are directly involved in bond breaking and bond formation during the reaction studied [3]. Such effects are, therefore, referred to as "primary". Isotopic substitution in atomic sites which maintain all chemical bonds with their neighbors during the reaction of interest leads then only to smaller "secondary" isotope effects. Because of the unique mass relation between the different hydrogen isotopes hydrogen/deuterium isotope effects are particularly large and have attracted most attention. The largest contributions to these effects arise from changes in the vibrational frequencies of the reactants. The theory of equilibrium isotope effects has been founded by Vrey [4] and Bigeleisen [5,6] and has widely been accepted [3].

Strutural Analysis of Point Defects in Solids introduces the principles and techniques of modern electron paramagnetic resonance (EPR) spectroscopy essentialfor applications to the determination of microscopic defect structures. Investigations of the microscopic and electronic structure, and also correlations with the magnetic propertiesof solids, require various multiple magnetic resonance methods, such as ENDOR and optically detected EPR or ENDOR. This book discusses experimental, technological and theoretical aspects of these techniques comprehensively, from a practical viewpoint, with many illustrative examples taken from semiconductors and other solids. The nonspecialist is informed about the potential of the different methods, while the researcher faced with the task of determining defect structures isprovided with the necessary tools, together with much information on computer-aided methods of data analysis and the principles of modern spectrometer design.

There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way.

First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms-such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids.

"From the reviews of LNP 706: "

"This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field." (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007)

"This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other ...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. ...] In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf."

Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)"

Isolated Cells and Perfused Organs 1. O. Kaplan, P.C.M. van Zijl, J.S. Cohen, Washington, DC/USA NMR Studies of Metabolism of Cells and Perfused Organs Individual Nuclei 2. S.R. Williams, London, UK In Vivo Proton Spectroscopy: Experimental Asoects and Potential 3. N. Beckmann, Basel, Switzerland In Vivo 13C Spectroscopy in Humans 4. M.J.W. Prior, R.J. Maxwell, J.R. Griffiths, London, UK Fluorine - 19F NMR Spectroscopy and Imaging In Vivo 5. J.S. Ingwall, Boston, MA/USA Measuring Cation Movements Across the Cell Wall Using NMR Spectroscopy: Sodium Movements in Striated Muscle 6. M. Rudin, A. Sauter, Basel, Switzerland In Vivo Phosphorus-31 NMR: Potential and Limitations

Mechanism of charge transport in organic solids has been an issue of intensive interests and debates for over 50 years, not only because of the applications in printing electronics, but also because of the great challenges in understanding the electronic processes in complex systems. With the fast developments of both electronic structure theory and the computational technology, the dream of predicting the charge mobility is now gradually becoming a reality. This volume describes recent progresses in Prof. Shuai's group in developing computational tools to assess the intrinsic carrier mobility for organic and carbon materials at the first-principles level. According to the electron-phonon coupling strength, the charge transport mechanism is classified into three different categories, namely, the localized hopping model, the extended band model, and the polaron model. For each of them, a corresponding theoretical approach is developed and implemented into typical examples.

Hydrogen Bonding New Insights is an extensive text which takes numerous examples from experimental studies and uses these to illustrate theoretical investigations to allow a greater understanding of hydrogen bonding phenomenon. The most important topics in recent studies are considered including:

Intra-molecular H-bonds

Differences between H-bond and van der Waals interactions from one side and covalent bonds from the other

Bader theory to analyze H-bonding

Influence of weak H-bonds upon structure and function of biological molecules

H-bonds in crystal structures

With contributions from some of the foremost experts in this field this volume provides an invaluable resource for all members of the academic community looking for a comprehensive text on hydrogen bonding. It will be of particular interest to physical and theoretical chemists, spectroscopists, crystallographers and those involved with chemical physics."

"Highly recommended for all academic library chemistry collections; biochemistry and medical collections may also want to consider." (Choice)
"Each entry is provided with a definition, a description of the effect, application, and literature citations...". the selection in this book is broad and useful." (J. of Am. Chem. Soc.)
"The book is not just a collection of definitions of acronyms, each entry contains a concise and informative explanation of the origins of the technique or method to which it refers... this book is a must for progression of any budding spectroscopist." (Analyst)