Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.

Recognized experts present incisive analyses of both fundamental and applied problems in this continuation of a highly acclaimed series. Topics in Number 35 include: Impedance spectroscopy with specific applications to electrode processes involving hydrogen; Fundamentals and contemporary applications of electroless metal deposition; The development of computational electrochemistry and its application to electrochemical kinetics; Analysis of electrolyte solutions at high concentrations; Applications of the Born theory to solvent polarization by ions and its extensions to treatment of kinetics of ionic reactions. GBP/LISTGBP

The subject of dioxygen activation and homogeneous catalytic oxidation by metal complexes has been in the focus of attention over the last 20 years. The widespread interest is illustrated by its recurring presence among the sessions and subject areas of important international conferences on various aspects of bioinorganic and coordination chemistry as well as catalysis. The most prominent examples are ICCC, ICBIC, EUROBIC, ISHC, and of course the ADHOC series of meetings focusing on the subject itself. Similarly, the number of original and review papers devoted to various aspects of dioxygen activation are on the rise. This trend is due obviously to the relevance of catalytic oxidation to biological processes such as dioxygen transport, and the action of oxygenase and oxidase enzymes related to metabolism. The structural and functional modeling of metalloenzymes, particularly of those containing iron and copper, by means of low-molecular complexes of iron, copper, ruthenium, cobalt, manganese, etc., have provided a wealth of indirect information helping to understand how the active centers of metalloenzymes may operate. The knowledge gained from the study of metalloenzyme models is also applicable in the design of transition metal complexes as catalytsts for specific reactions. This approach has come to be known as biomimetic or bioinspired catalysis and continues to be a fruitful and expanding area of research.

The text Modern Electrochemistry (authored by J. O'M. Bockris and A. K. N. Reddy and published by Plenum Press in 1970) was written between 1967 and 1969. The concept for it arose in 1962 in the Energy Conversion Center at the University of Pennsylvania, and it was intended to act as a base for interdisciplinary students and mature scientists hemists, physicists, biologists, metallurgists, and engineers-who wanted to know about electrochemical energy conversion and storage. In writing the book, the stress, therefore, was placed above all on lucidity in teaching physical electrochemistry from the beginning. Although this fundamentally undergraduate text continues to find purchasers 20 years after its birth, it has long been clear that a modernized edition should be written, and the plans to do so were the origin of the present book. However, if a new Bockris and Reddy was to be prepared and include the advances of the last 20 years, with the same degree of lucidity as characterized the first one, the depth of the development would have to be well short of that needed by professional electrochemists.

Since 1948, this Series has filled the gap between the papers that report and the textbooks that teach in the diverse areas of catalysis research. The editors of and contributors to Advances in Catalysis are dedicated to recording progress in this area. Each volume of Advances in Catalysis contains articles covering a subject of broad interest.

This handbook is the only up-to-date, A to Z compilation of commercial and research zeolites. The volume presents complete patent-researched reference information on structural data, synthesis parameters, and characteristic properties. For each known zeolite there is an entry on all organics which crystallize a given structure, physical data, and applications. Data is presented in tabular or graphical form with minimal text, and a cross-referenced literature review is provided.

Through this monograph, the pharmaceutical chemist gets familiar with the possibilities electroanalytical methods offer for validated analyses of drug compounds and pharmaceuticals. The presentation focuses on the techniques most frequently used in practical applications, particularly voltammetry and polarography. The authors present the information in such a way that the reader can judge whether the application of such techniques offers advantages for solving a particular analytical problem. Basics of individual electroanalytical techniques are outlined using as simple language as possible, with a minimum of mathematical apparatus. For each electroanalytical technique, the physical and chemical processes as well as the instrumentation are described. The authors also cover procedures for the identification of electroactive groups and the chemical and electrochemical processes involved. Understanding the principles of such processes is essential for finding optimum analytical conditions in the most reliable way. Added to this is the validation of such analytical procedures. A particularly valuable feature of this book are extensive tables listing numerous validated examples of practical applications. Various Indices according to the drug type, the electroactive group and the type of method as well as a subject and author index are also provided for easy reference.

The periodic table is one of the most potent icons in science. It lies at the core of chemistry and embodies the most fundamental principles of the field. The one definitive text on the development of the periodic table by van Spronsen (1969), has been out of print for a considerable time. The present book provides a successor to van Spronsen, but goes further in giving an evaluation of the extent to which modern physics has, or has not, explained the periodic system. The book is written in a lively style to appeal to experts and interested lay-persons alike.
The Periodic Table begins with an overview of the importance of the periodic table and of the elements and it examines the manner in which the term 'element' has been interpreted by chemists and philosophers. The book then turns to a systematic account of the early developments that led to the classification of the elements including the work of Lavoisier, Boyle and Dalton and Cannizzaro. The precursors to the periodic system, like Dobereiner and Gmelin, are discussed. In chapter 3 the discovery of the periodic system by six independent scientists is examined in detail.
Two chapters are devoted to the discoveries of Mendeleev, the leading discoverer, including his predictions of new elements and his accommodation of already existing elements. Chapters 6 and 7 consider the impact of physics including the discoveries of radioactivity and isotopy and successive theories of the electron including Bohr's quantum theoretical approach. Chapter 8 discusses the response to the new physical theories by chemists such as Lewis and Bury who were able to draw on detailed chemical knowledge to correct some of the early electronicconfigurations published by Bohr and others.
Chapter 9 provides a critical analysis of the extent to which modern quantum mechanics is, or is not, able to explain the periodic system from first principles. Finally, chapter 10 considers the way that the elements evolved following the Big Bang and in the interior of stars. The book closes with an examination of further chemical aspects including lesser known trends within the periodic system such as the knight's move relationship and secondary periodicity, as well at attempts to explain such trends.

Over the past decade, numerous books have attempted to explain ions in aqueous solutions in relation to biophysical phenomena. Ions in Water and Biophysical Implications, from Chaos to Cosmos offers a physicochemical point of view of the spread of this matter and suggests innovative solutions that will challenge the biophysics research establishment. Starting with a throughout discussion of the properties of liquid water, in particular as a structured liquid with an extensive hydrogen bonded structure, the book examines water as a solvent for gases, non-electrolytes, and electrolytes and reviews the properties, sizes and thermodynamics of isolated and aqueous ions, as well as their interactions, including those of polyelectrolytes. The effects of ions on water structure, including those on solvent dynamics and certain thermodynamic quantities, are presented. This volume investigates water surfaces with its vapour, with another liquid, and with a solid, as well as the effects of solutes, including simple ions and the water-miscible non-electrolytes. Surfaces are relevant to biomolecular and colloidal systems and the book discusses briefly surfactants, micelles and vesicles. Finally, the book concludes with a review of the various biophysical implications involving chaotropic and kosmotropic ions in homogeneous solutions and the Hofmeister series for ions concerning biomolecular and colloidal systems and some aspects of protein hydration and K+/Na+ selectivity in ion channels. Ions in Water and Biophysical Implications, from Chaos to Cosmos will appeal to physical chemists, biophysicists, biochemists, as well as to all students and researchers involved in the study of aqueous solutions.

This volume presents the physiological and biochemical aspects of storage carbohydrates, or starch granules, in plants. This up-to-date and thorough resource carefully integrates fundamental knowledge with the most recent information on the starch granule. It discusses the chemistry of the starch granule and the biochemistry, molecular biology, plant physiology, and genetics of plant starch synthesis. The books also describes the implications of these studies for theseed, biotechnology, and modified starch industries.
Key Features
* Written for a broad readership
* Emphasizes the recent findings on the properties of starch biosynthetic enzymes and on studies describing their localization
* Details the implications these studies have on the seed, biotechnology, and modified starch industries
* Includes numerous references to the original literature
* Introduces the reader to the most important individuals and discoveries in the field

Troy Townsend's thesis explores the structure, energetics and activity of three inorganic nanocrystal photocatalysts. The goal of this work is to investigate the potential of metal oxide nanocrystals for application in photocatalytic water splitting, which could one day provide us with clean hydrogen fuel derived from water and solar energy. Specifically, Townsend's work addresses the effects of co-catalyst addition to niobium oxide nanotubes for photocatalytic water reduction to hydrogen, and the first use of iron oxide 'rust' in nanocrystal suspensions for oxygen production. In addition, Townsend studies a nickel/oxide-strontium titanate nanocomposite which can be described as one of only four nanoscale water splitting photocatalysts. He also examines the charge transport for this system. Overall, this collection of studies brings relevance to the design of inorganic nanomaterials for photocatalytic water splitting while introducing new directions for solar energy conversion.

The theoretical basis of this book is developed ab ovo. This requires dealing with several problems arising in physical chemistry including the concept of entropy as a thermodynamic coordinate and its relation to probability. Thus Maxwell Boltzmann and Gibbs statistical thermodynamics, and quantum statistics are made considerable use of. A statistical mechanical derivation of the law of mass action for gases and solids is presented, and the problems arising in the application of the law of mass action to the liquid state are addressed. Molecular interactions and how to take them into account when deriving the law of mass action is discussed in some detail sketching a way alternativ to the use of activities. Finally, attention is drawn to the statistical mechanical background to Linear Free Energy Relationships (LFER's) and of Isokinetic Relationships (IKR's) and their connections with molecular interactions.

Key features: Organised and centred around analysis techniques, not traditional Mechanics and E&M. Presents a unified approach, in a different order, meaning that the same laboratories, equipment, and demonstrations can be used when teaching the course. Demonstrates to students that the analysis and concepts they are learning are critical to the understanding of biological systems.

The Second Volume of Equilibrium between Phases of Matter, when compared with the First Volume, by H.A.J. Oonk and M.T. Calvet, published in 2008, amounts to an extension of subjects, and a deepening of understanding. In the first three sections of the text an extension is given of the theory on isobaric binary systems. The fourth section gives an account of the thermodynamic analyses of four isobaric binary key systems, highlighting the power of empirical, (exo)thermodynamic correlations. The fifth section is devoted to the thermodynamic description of ternary systems. The last three sections concentrate on the properties of materials, and the phase behaviour of systems under the conditions of high temperature and high pressure conditions that prevail in the interior of the Earth. A new equation of state is the subject of the sixth section. In the seventh section a move is made to statistical thermodynamics and vibrational models; the description of the systems has changed from mathematical to physical. The last section is on the system MgO SiO2, looked upon from a geophysical point of view.

Throughout the work high priority is given to the thermodynamic assessment of experimental data; numerous end-of-section exercises and their solutions are included. Along with the First Volume, the work is useful for materials scientists and geophysicists as a reference text.

Audience

Volume II is a lecture book for postgraduate students in chemistry, chemical engineering, geology and metallurgy. It is highly useful as a recommended text for teachers and researchers in all fields of materials science.

"

This and its companion Volumes 2 and 3 document the proceed- ings of the 4th International Symposium on Surfactants in Solution held in Lund, Sweden, June 27-July 2, 1982. This biennial event was christened as the 4th Symposium as this was a continuation of ear- li er conferences dealing with surfactants held in 1976 (Albany) under the title "Micellization, Solubilization, and Microemulsions"; in 1978 (Knoxville) under the title "Solution Chemistry of Surfac- tants"; and in 1980 (Potsdam) where it was dubbed as "Solution Be- bavior of Surfactants: Theoretical and Applied Aspects:' The Pl02 3 ceedings of all these symposia have been properly chronicled. ' , The Lund Symposium was bi lIed as "Surfactants in Solution" as both the aggregation and adsorption aspects of surfactants were covered, and furthermore we were interested in a general title which could be used for future conferences in this series. As these biennial events bave become a weIl recognized forum for bringing together researchers with varied interests in the arena of surfactants, so it is amply vindicated to continue these, and the next meeting is planned for July 9-13, 1984 in Bordeaux, France under the cochair- manship of K. L. Mittal and P. Bothorel. The venue for 1986 is still open, although India, inter alia, is a good possibility. Apropos, we would be delighted to entertain suggestions regarding where and when these biennial symposia should be held in the future and you may direct your response to Kk~.

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

In order to meet the ever-increasing demands for enantiopure compounds, heteroge- ous, homogeneous and enzymatic catalysis evolved independently in the past. Although all three approaches have yielded industrially viable processes, the latter two are the most widely used and can be regarded as complementary in many respects. Despite the progress in structural, computational and mechanistic studies, however, to date there is no universal recipe for the optimization of catalytic processes. Thus, a trial-and-error approach remains predominant in catalyst discovery and optimization. With the aim of complementing the well-established fields of homogeneous and enzymatic catalysis, organocatalysis and artificial metalloenzymes have enjoyed a recent revival. Artificial metalloenzymes, which are the focus of this book, result from comb- ing an active but unselective organometallic moiety with a macromolecular host. Kaiser and Whitesides suggested the possibility of creating artificial metallo- zymes as long ago as the late 1970s. However, there was a widespread belief that proteins and organometallic catalysts were incompatible with each other. This severely hampered research in this area at the interface between homogeneous and enzymatic catalysis. Since 2000, however, there has been a growing interest in the field of artificial metalloenzymes for enantioselective catalysis. The current state of the art and the potential for future development are p- sented in five well-balanced chapters. G. Roelfes, B. Feringa et al. summarize research relying on DNA as a macromolecular host for enantioselective catalysis.

This book explores the relaxation dynamics of inner-valence-ionized diatomic molecules on the basis of extreme-ultraviolet pump-probe experiments performed at the free-electron laser (FEL) in Hamburg. Firstly, the electron rearrangement dynamics in dissociating multiply charged iodine molecules is studied in an experiment that made it possible to access charge transfer in a thus far unexplored quasimolecular regime relevant for plasma and chemistry applications of the FEL. Secondly the lifetime of an efficient non-radiative relaxation process that occurs in weakly bound systems is measured directly for the first time in a neon dimer (Ne2). Interatomic Coulombic decay (ICD) has been identified as the dominant decay mechanism in inner-valence-ionized or excited van-der-Waals and hydrogen bonded systems, the latter being ubiquitous in all biomolecules. The role of ICD in DNA damage thus demands further investigation, e.g. with regard to applications like radiation therapy.

'A comprehensive review of the current state of the theoretical development in this important area of potential application of conducting polymers, and is very timely...The editor-author is to be congratulated for his marathon efforts and the production of a significant contribution to the literature.' -TRIP This three-part series provides undergraduate and graduate students in electrochemistry and materials science with a broad understanding of electroactive polymers. In Part I, renowned scientists examine the fundamental principles underlying electrochemical behavior of electroactive polymer materials. Contributors focus on the fundamentals of charge percolation and conductivity behavior associated with the membrane properties of electroactive polymer films. Part I also includes coverage of the phenomenon of heterogeneous redox catalysis at electroactive polymer modified electrodes.

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

Shows how nonlinear phenomena play a more and more important role for everybody using the laser "as a tool," making it unique in this respect.

Provides a basic knowledge of modern lasers, as well as the principles of nonlinear optical spectroscopy (and an exhaustive list of 4000 references)

From first-edition reviews: "Almost a handbook, reviewing in a single author's voice the basic properties of light and its linear and nonlinear interactions with matter, both in the absence and in the presence of absorption." Physics Today

Gordon J. Miller, Michael W. Schmidt, Fei Wang, Tae-Soo You: Quantitative Advances in the Zintl-Klemm Formalism

Jurgen Evers: High Pressure Investigations on AIBIII Zintl Compounds (AI = Li to Cs; BIII = Al to Tl) up to 30 GPa

Andrei Shevelkov, Kirill Kovnir: Zintl Clathrates

Ulrich Haussermann, Verina F. Kranak, Kati Puhakainen: Hydrogenous Zintl Phases: Interstitial versus Polyanionic Hydrides

"Heterogeneous Catalytic Materials" discusses experimental methods and the latest developments in three areas of research: heterogeneous catalysis; surface chemistry; and the chemistry of catalysts. Catalytic materials are those solids that allow the chemical reaction to occur efficiently and cost-effectively.

This book provides you with all necessary information to synthesize, characterize, and relate the properties of a catalyst to its behavior, enabling you to select the appropriate catalyst for the process and reactor system. Oxides (used both as catalysts and as supports for catalysts), mixed and complex oxides and salts, halides, sulfides, carbides, and unsupported and supported metals are all considered. The book encompasses applications in industrial chemistry, refinery, petrochemistry, biomass conversion, energy production, and environmental protection technologies.
Provides a systematic and clear approach of the synthesis, solid state chemistry and surface chemistry of all solid state catalystsCovers widely used instrumental techniques for catalyst characterization, such as x-ray photoelectron spectroscopy, scanning electron microscopy, and moreIncludes characterization methods and lists all catalytic behavior of the solid state catalystsDiscusses new developments in nanocatalysts and their advantages over conventional catalysts