Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
This volume concerns the proceedings of the 4th International Conference on the DV-Xa Method. The focus is on key issues of materials science, surfaces, boundaries, defects, metals,
ceramics and organic materials and spectroscopy.
The DV-Xa method is a Density Functional-like development, which has reached an unparalleled theoretical and practical sophistication in Japan and Korea.
* publishes articles, invited reviews and proceedings of major international conferences and workshops
* written by leading international researchers in quantum and theoretical chemistry
* highlights important interdisciplinary developments

This book describes a robust, low-cost electrochemical sensing system that is able to detect hormones and phthalates - the most ubiquitous endocrine disruptor compounds - in beverages and is sufficiently flexible to be readily coupled with any existing chemical or biochemical sensing system. A novel type of silicon substrate-based smart interdigital transducer, developed using MEMS semiconductor fabrication technology, is employed in conjunction with electrochemical impedance spectroscopy to allow real-time detection and analysis. Furthermore, the presented interdigital capacitive sensor design offers a sufficient penetration depth of the fringing electric field to permit bulk sample testing. The authors address all aspects of the development of the system and fully explain its benefits. The book will be of wide interest to engineers, scientists, and researchers working in the fields of physical electrochemistry and biochemistry at the undergraduate, postgraduate, and research levels. It will also be highly relevant for practitioners and researchers involved in the development of electromagnetic sensors.

This is thefirst of two volumes offering the very first comprehensive treatise of self-organization and non-linear dynamics in electrochemical systems. Thesecond volume covers spatiotemporal patterns and the control of chaos.
The content of both volumes is organized so that each description of a particular electrochemical system is preceded by an introduction to basic concepts of nonlinear dynamics, in order to help the reader unfamiliar with this discipline to understand at least fundamental concepts and the methods of stability analysis. The presentation of the systems is not limited to laboratory models but stretches out to real-life objects and processes, including systems of biological importance, such as neurons in living matter. Marek Orlik presents a comprehensive and consistent survey of the field."

This comprehensive book covers recent developments in advanced dielectric, piezoelectric and ferroelectric materials. Dielectric materials such as ceramics are used to manufacture microelectronic devices. Piezoelectric components have been used for many years in radioelectrics, time-keeping and, more recently, in microprocessor-based devices. Ferroelectric materials are widely used in various devices such as piezoelectric/electrostrictive transducers and actuators, pyroelectric infrared detectors, optical integrated circuits, optical data storage and display devices.
The book is divided into eight parts under the general headings: High strain high performance piezo- and ferroelectric single crystals; Electric field-induced effects and domain engineering; Morphotropic phase boundary related phenomena; High power piezoelectric and microwave dielectric materials; Nanoscale piezo- and ferroelectrics; Piezo- and ferroelectric films; Novel processing and new materials; Novel properties of ferroelectrics and related materials. Each chapter looks at key recent research on these materials, their properties and potential applications.
Advanced dielectric, piezoelectric and ferroelectric materials is an important reference tool for all those working in the area of electrical and electronic materials in general and dielectrics, piezoelectrics and ferroelectrics in particular.
Covers the latest developments in advanced dielectric, piezoelectric and ferroelectric materialsIncludes topics such as high strain high performance piezo and ferroelectric single crystalsDiscusses novel processing and new materials, and novel properties of ferroelectrics and related materials

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 current list of Specialist Periodical Reports can be seen on the inside flap of this volume.

This book reviews the latest advances in the bioelectrochemical degradation of recalcitrant environmental contaminants. The first part introduces readers to the basic principles and methodologies of bioelectrochemical systems, electron-respiring microorganisms, the electron transfer mechanism and functional electrode materials. In turn, the second part addresses the bioelectrochemical remediation/treatment of various environmental pollutants (including highly toxic refractory organics, heavy metals, and nitrates) in wastewater, sediment and wetlands. Reactor configuration optimization, hybrid technology amplification and enhanced removal principles and techniques are also discussed. The book offers a valuable resource for all researchers and professionals working in environmental science and engineering, bioelectrochemistry, environmental microbiology and biotechnology.

Here, the authors provide a unified concept for understanding multi-electron processes in electrochemical systems such as molten salts, ionic liquids, or ionic solutions. A major advantage of this concept is its independence of assumptions like one-step many-electron transfers or 'discrete' discharge of complex species. Therefore this monograph is a unique resource for basic electrochemical research but also for many important applications such as electrodeposition, electrorefining, or electrowinning of polyvalent metals from molten salts and other ionic media.

While the relevant features and properties of nanosystems necessarily depend on nanoscopic details, their performance resides in the macroscopic world. To rationally develop and accurately predict performance of these systems we must tackle problems where multiple length and time scales are coupled. Rather than forcing a single modeling approach to predict an event it was not designed for, a new paradigm must be employed: multiscale modeling. A brilliant solution to a pervasive problem, Multiscale Modeling: From Atoms to Devices offers a number of approaches for which more than one scale is explicitly considered. It provides several alternatives, from coarse-graining sampling of the atomic and mesoscale to Monte Carlo- and thermodynamic-based models that allow sampling of increasingly large scales up to multiscale models able to describe entire devices. Beginning with common techniques for coarse-graining, the book discusses their theoretical background, advantages, and limitations. It examines the application-dependent parameterization characteristics of coarse-graining along with the "finer-trains-coarser" multiscale approach and describes three carefully selected examples in which the parameterization, although based on the same principles, depends on the actual application. The book considers the use of ab initio and density functional theory to obtain parameters needed for larger scale models, the alternative use of density functional theory parameters in a Monte Carlo method, and the use of ab initio and density functional theory as the atomistic technique underlying the calculation of thermodynamics properties of alloy phase stability. Highlighting one of the most challenging tasks for multiscale modelers, Multiscale Modeling: From Atoms to Devices also presents modeling for nanocomposite materials using the embedded fiber finite element method (EFFEM). It emphasizes an ensemble Monte Carlo method to high field-charge transport problems and demonstrates the practical application of modern many-body quantum theories. The author maintains a website with additional information.

Ionic liquids have attracted considerable interest in recent years. In this book the bulk and interfacial physico-chemical characteristics of various fluid systems dominated by Coulomb interactions are treated which includes molten salts, ionic liquids as well as metal-molten salt mixtures and expanded fluid metals. Of particular interest is the comparison of the different systems. Topics in the bulk phase concern the microscopic structure, the phase behaviour and critical phenomena, and the metal-nonmetal transition. Interfacial phenomena include wetting transitions, electrowetting, surface freezing, and the electrified ionic liquid/ electrode interface. With regard to the latter 2D and 3D electrochemical phase formation of metals and semi-conductors on the nanometer scale is described for a number of selected examples. The basic concepts and various experimental methods are introduced making the book suitable for both graduate students and researchers interested in Coulombic fluids.

Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics.

This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.

Particle models play an important role in many applications in physics, chemistry and biology. They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree codes, multipole technique) and the theoretical background and foundations. It illustrates the aspects modelling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. Furthermore, detailed explanations are given to the different steps of numerical simulation, and code examples are provided. With the description of the algorithms and the presentation of the results of various simulations from the areas material science, nanotechnology, biochemistry and astrophysics, the reader of this book will be able to write his own programs for molecular dynamics step by step and to run successful experiments.

This book discusses recent progress in endohedral fullerenes - their production and separation techniques, as well as their characterization and properties. Furthermore, the book delves into the all-important issue of stability by investigating electron transfer between the encapsulated metal species and the carbon cage. It also reviews spin-based phenomena caused by the shielding of endohedral spin by the fullerene, and analyzes formation of the spin states by charge transfer as studied by electron spin resonance. Tuning of charge states of endohedral species and of spin states of both the cage and the cluster are explained. Finally, the book considers the recent discovery of magnetism in some endohedral fullerenes, and the potential for quantum computing.

This book is an excellent compilation of cutting-edge research in heterogeneous catalysis and related disciplines - surface science, organometallic catalysis, and enzymatic catalysis. In 23 chapters by noted experts, the volume demonstrates varied approaches using model systems and their successes in understanding aspects of heterogeneous catalysis, both metal- and metal oxide-based catalysis in extended single crystal and nanostructured catalytic materials. To truly appreciate the astounding advances of modern heterogeneous catalysis, let us first consider the subject from a historical perspective. Heterogeneous catalysis had its beginnings in England and France with the work of scientists such as Humphrey Davy (1778-1829), Michael Faraday (1791-1867), and Paul Sabatier (1854-1941). Sabatier postulated that surface compounds, si- lar to those familiar in bulk to chemists, were the intermediate species leading to catalytic products. Sabatier proposed, for example, that NiH moieties on a Ni sur- 2 face were able to hydrogenate ethylene, whereas NiH was not. In the USA, Irving Langmuir concluded just the opposite, namely, that chemisorbed surface species are chemically bound to surfaces and are unlike known molecules. These chemisorbed species were the active participants in catalysis. The equilibrium between gas-phase molecules and adsorbed chemisorbed species (yielding an adsorption isotherm) produced a monolayer by simple site-filling kinetics.

The second edition of "The Chemistry of the Superheavy Elements" provides a complete coverage of the chemistry of a series of elements beginning with atomic number 104 - the transactinides or superheavy elements - including their nuclear properties and production in nuclear reactions at heavy-ion accelerators. The contributors to this work include many renowned scientists who, during the last decades, have made vast contributions towards understanding the physics and chemistry of these elusive elements, both experimentally and theoretically. The main emphasis here is on demonstrating the fascinating studies involved in probing the architecture of the Periodic Table at its uppermost end, where relativistic effects drastically influence chemical properties. All known chemical properties of these elements are described together with the experimental techniques applied to study these short-lived man-made elements one atom-at-a-time. The status of theoretical chemistry and of empirical models is presented as well as aspects of nuclear physics. In addition, one chapter outlines the meanderings in this field from a historical perspective and the search for superheavy elements in Nature.

"Advances in Quantum Chemistry" presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
* Publishes articles, invited reviews and proceedings of major international conferences and workshops
* Written by leading international researchers in quantum and theoretical chemistry
* Highlights important interdisciplinary developments

"Advances in the Theory of Quantum Systems in Chemistry and Physics" is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010.
This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections:
I.Fundamental Theory;
II.Model Atoms;
III.Atoms and Molecules with Exponential-Type Orbitals;
IV.Density-Oriented Methods;
V.Dynamics and Quantum Monte-Carlo Methodology;
VI.Structure and Reactivity;
VII.Complex Systems, Solids, Biophysics.
"Advances in the Theory of Quantum Systems in Chemistry and Physics" is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010.

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 Dynamics, Spectroscopy, Clusters, and Nanostructures ) deals with the topics of Quantum Dynamics and Spectroscopy, Complexes and Clusters, and Nanostructures and Complex Systems .

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 unique thesis discusses the development of conceptually novel and synthetically valuable methods that use visible light photocatalysis. Each chapter addresses a different topic in the emerging field of photocatalysis, which has become an indispensable tool for organic synthesis. Photocatalysis employs environmentally harmless and abundant visible light in the presence of a photosensitizer, and as such offers an attractive alternative to harmful UV light in photo-mediated reactions. This book introduces the novel concept of merging gold catalysis with visible light photocatalysis in a dual catalytic fashion, which demonstrates their compatibility with each other for first time and has inspired the development of various reactions. Moreover, a novel trifluoromethylation method, which combines radical addition chemistry with a polar rearrangement to synthesize valuable fluorinated compounds, is presented, since compounds featuring fluorinated functionality are the subject of increasing attention in pharmaceutical, agrochemical and material research. It also develops an external photocatalyst-free photochemical method for the synthesis of valuable indolizine heterocycles, where the product mediates its own formation. Lastly, it describes the synthesis and characterization of two novel highly porous metal-organic frameworks (MOFs). The comprehensive text is rounded out with illustrations and color figures.

The present volume is the second in a two-volume set dealing with modelling and numerical simulations in electrochemistry. Emphasis is placed on the aspect of nanoelectrochemical issues. It seems appropriate at this juncture to mention the n- growing body of opinion in some circles that George Box was right when he stated, three decades ago, that "All models are wrong, but some are useful." Actually, when the statement itself was made it would have been more appropriate to say that "All models are inaccurate but most are useful nonetheless." At present, however, the statement, as it was made, is far more appropriate and closer to the facts than ever before. Currently, we are in the midst of the age of massively abundant data. Today's philosophy seems to be that we do not need to know why one piece of information is better than another except through the statistics of incoming and outgoing links between information and this is good enough. It is why, both in principle and in practice, one can translate between two languages, without knowledge of either. While none of this can be ignored, and it may even be true that "All models are wrong and increasingly you can succeed without them" the traditional approach of scienti?c modelling is still the order of the day. That approach may be stated as hypothesize - measure - model - test. It is in this light that the present volume should be viewed.

Contains details on the geological units of Nigeria and the associated mineral resources. The book is divided into three parts. Part 1 discusses the geology of the crystalline rocks and their regional distribution while the sedimentary basins constitute the subject of Part 2. Part 3 takes the mineral resources of Nigeria one on one, their geological environment, mode of occurrence, localities and where possible the reserves estimation. Thereafter, an account of the previous and current mining policies (including that of petroleum) of the Nigerian government is given and goes ahead to list some specific investment opportunities in the solid minerals sector.