"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

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.

Since the inception of this volume, the world's nancial climate has radically changed. Theemphasishasshiftedfromboomingeconomiesandeconomicgrowth totherealityofrecessionanddiminishingoutlook. Witheconomicdownturncomes opportunity,inallareasofchemistryfromresearchanddevelopmentthroughto productregistrationandriskassessment,replacementsarebeingsoughtforcostly time-consumingprocesses. Leadingamongstthereplacementsaremodelswithtrue predictivecapability. Ofthesecomputationalmodelsarepreferred. This volume addresses a broad need within various areas of the "chemical industries", from pharmaceuticals and pesticides to personal products to provide computationalmethodstopredicttheeffects,activitiesandpropertiesofmolecules. Itaddressestheuseofmodelstodesignnewmoleculesandassesstheirfateand effectsbothtotheenvironmentandtohumanhealth. Thereisanemphasisrunning throughoutthisvolumetoproducerobustmodelssuitableforpurpose. Thevolume aimstoallowthereaderto nddataanddescriptorsanddevelop,discoverandutilise validmodels. Gdansk, ' Poland TomaszPuzyn Jackson,MS,USA JerzyLeszczynski Liverpool,UK MarkT. D. Cronin May2009 CONTENTS Part I Theory of QSAR 1 QuantitativeStructure-ActivityRelationships(QSARs)- ApplicationsandMethodology...3 Mark T. D. Cronin 1. 1. Introduction...3 1. 2. PurposeofQSAR...4 1. 3. ApplicationsofQSAR...4 1. 4. Methods...5 1. 5. TheCornerstonesofSuccessfulPredictiveModels ...7 1. 6. AValidated(Q)SARoraValidPrediction? ...9 1. 7. UsinginSilicoTechniques ...9 1. 8. NewAreasforinSilicoModels...11 1. 9. Conclusions...11 References ...11 2 TheUseofQuantumMechanicsDerivedDescriptorsin ComputationalToxicology...13 Steven J. Enoch 2. 1. Introduction...13 2. 2. TheSchrodingerEquation...15 2. 3. Hartree-FockTheory...17 2. 4. Semi-EmpiricalMethods:AM1andRM1...18 2. 5. ABInitio:DensityFunctionalTheory...19 2. 6. QSARforNon-ReactiveMechanismsofAcute(Aquatic) Toxicity...19 2. 7. QSARsforReactiveToxicityMechanisms...21 2. 7. 1. AquaticToxicityandSkinSensitisation...21 2. 7. 2. QSARsforMutagenicity ...24 2. 8. FutureDirectionsandOutlook...25 2. 9. Conclusions...26 References ...26 vii viii Contents 3 MolecularDescriptors...29 Viviana Consonni and Roberto Todeschini 3. 1. Introduction...29 3. 1. 1. De nitions...29 3. 1. 2. History...31 3. 1. 3. Theoreticalvs. ExperimentalDescriptors...33 3. 2. MolecularRepresentation ...35 3. 3. TopologicalIndexes...38 3. 3. 1. MolecularGraphs...38 3. 3. 2. De nitionandCalculationofTopologicalIndexes(TIs) 39 3. 3. 3. Graph-TheoreticalMatrixes...42 3. 3. 4. ConnectivityIndexes ...48 3. 3. 5. CharacteristicPolynomial ...50 3. 3. 6. SpectralIndexes ...53 3. 4. AutocorrelationDescriptors ...

This book outlines issues related to massive integration of electric and plug-in hybrid electric vehicles into power grids. Electricity is becoming the preferred energy vector for the next new generation of road vehicles. It is widely acknowledged that road vehicles based on full electric or hybrid drives can mitigate problems related to fossil fuel dependence. This book explains the emerging and understanding of storage systems for electric and plug-in hybrid vehicles. The recharging stations for these types of vehicles might represent a great advantage for the electric grid by facilitating integration of renewable and distributed energy production. This book presents a broad review from analyzing current literature to on-going research projects about the new power technologies related to the various charging architectures for electric and plug-in hybrid vehicles. Specifically focusing on DC fast charging operations, as well as, grid-connected power converters and the full range of energy storage systems. These key components are analyzed for distributed generation and charging system integration into micro-grids. The authors demonstrate that these storage systems represent effective interfaces for the control and management of renewable and sustainable distributed energy resources. New standards and applications are emerging from micro-grid pilot projects around the world and case studies demonstrate the convenience and feasibility of distributed energy management. The material in this unique volume discusses potential avenues for further research toward achieving more reliable, more secure and cleaner energy.

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.

This textbook extends from the basics of femtosecond physics all the way to some of the latest developments in the field. In this updated edition, the chapter on laser-driven atoms is augmented by the discussion of two-electron atoms interacting with strong and short laser pulses, as well as by a review of ATI rings and low energy structures in photo-electron spectra. In the chapter on laser-driven molecules a discussion of 2D infrared spectroscopy is incorporated. Theoretical investigations of atoms and molecules interacting with pulsed lasers up to atomic field strengths on the order of 10^16 W/cm(2) are leading to an understanding of many challenging experimental discoveries. The presentation starts with a brief introduction to pulsed laser physics. The basis for the non-perturbative treatment of laser-matter interaction in the book is the time-dependent Schroedinger equation. Its analytical as well as numerical solution are laid out in some detail. The light field is treated classically and different possible gauges for the field-matter interaction are discussed. Physical phenomena, ranging from paradigmatic Rabi-oscillations in two-level systems to the ionization of atoms, the generation of high-order harmonics, the ionization and dissociation of molecules, as well as the control of chemical reactions are presented and discussed on a fundamental level. In this way, the theoretical background for state of the art experiments with strong and short laser pulses is given. The new text is augmented by several additional exercises and now contains a total of forty-eight problems, whose worked-out solutions are given in the last chapter. In addition, some detailed calculations are performed in the appendices. Furthermore, each chapter ends with references to more specialized literature.

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.

"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.

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.

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.

The NATO ARW "Molecular Self-Organization in Micro-, Nano-, and Macro- Dimensions: From Molecules to Water, to Nanoparticles, DNA and Proteins" to commemorate Professor Alexander S. Davydov was held in Kiev, Ukraine, on 8-12 June, 2008, at the Bogolyubov Institute for Theoretical Physics of the National Academy of Sciences of Ukraine. Theobjective ofthisNATOARWistounveilandformulatetheprincipalfeatures that govern myriads of the molecular self-organization processes in micro-, nano-, and macro-dimensions from the following key representatives such as liquid - ter and aqueous solutions, and molecular liquids, nanodots, nanoparticles including gold, solitons, biomolecules such as DNA and proteins, biopolymers and bios- sors, catalysis, molecular modeling, molecular devices, and thin ?lms, and to offer another, more advanced directions in computational, experimental, and technolo- cal areas of nano- and bioscience towards engineering novel and powerful molecular self-organized assemblies with tailored properties. Nanoscience is indeed one of the most important research and development fr- tiers in modern science. Simplistically, nanoscience is the science of small particles of materials of a size of nanometre. Molecular nanoscience and nanotechnology have brought to us the unprecedented experimental control of the structure of matter with novel extraordinary properties that open new horizons and new opportunities, and new ways to make things, particularly in our everyday life, to heal our bodies, and to care of the environment. Unfortunately, they have also brought unwelcome advances in weaponry and opened yet more ways to foul up the world on an en- mous scale.

Channels of nanotubular dimensions exist in a variety of materials (examples are carbon nanotubes and the nanotubular channels of zeolites and zeotypes) and show promise for numerous applications due to their unique properties. One of their most important properties is their capacity to adsorb molecules and these may exist in a variety of phases.

"Adsorption and Phase Behaviour in Nanochannels and Nanotubes" provides an excellent review of recent and current work on adsorption on nanometerials. It is an impressive collection of papers dealing with the adsorption and phase behaviour in nanoporous materials from both experimental and theoretical perspectives.

"Adsorption and Phase Behaviour in Nanochannels and Nanotubes" focuses on carbon nanotubes as well as zeolites and related materials.

This title contains proceedings from the Fourth Tokyo Conference on Advanced Catalytic Science and Technology, Tokyo, July 14-19, 2002. The conference goal was to promote closer cooperation between industry and academia, to stimulate new catalytic technologies as well as fundamental research, and to create new concepts for the development of effective catalytic systems. It contains a selection of works, which present the most up-to-date research in catalysis.
- Presents the most up-to-date research work
- Provides reports on the latest advances in new processes and methods
- Contributes to a greater understanding of catalysis and stimulates further scientific research work in this field

The aim of Molecular and Nano Electronics: Analysis, Design and Simulation is to draw together contributions from some of the most active researchers in this new field in order to illustrate a theory guided-approach to the design of molecular and nano-electronics. The field of molecular and nano-electronics has driven solutions for a post microelectronics era, where microelectronics dominate through the use of silicon as the preferred material and photo-lithography as the fabrication technique to build binary devices (transistors). The construction of such devices yields gates that are able to perform Boolean operations and can be combined with computational systems, capable of storing, processing, and transmitting digital signals encoded as electron currents and charges. Since the invention of the integrated circuits, microelectronics has reached increasing performances by decreasing strategically the size of its devices and systems, an approach known as scaling-down, which simultaneously allow the devices to operate at higher speeds.
* Provides a theory-guided approach to the design of molecular and nano-electronics
* Includes solutions for researchers working in this area
* Contributions from some of the most active researchers in the field of nano-electronics

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.

This book details the chemistry of visible light-induced photocatalysis using different classes of nanocomposites. Starting with a general introduction and explanation of basic principles and mechanisms of (visible) light-induced photocatalysis in the first two chapters (not omitting a plaidoyer for furthering research and development in this promising field), the following chapters detail the different types and classes of nanocomposites currently used in light-induced photocatalytic applications, including e.g. metal and mixed metal-oxide nanoparticles and -composites, nanoporous materials, polymeric and carbon-based nanocomposites. They explain the characteristics and importance of the different types of nanocomposites, as well as their synthesis and fabrication.In the end of the book an outlook on the unique applications of novel nanocomposites is offered, for example in water treatment and disinfection and removal of pollutants from wastewater, self-cleaning window panes based on photoactive materials, and many more. The book also addresses the challenges in present photocatalytic research, and therefore is a must-read for everybody interested in the developing field of nanocomposites and visible light-induced photocatalysis.

This book provides a rigorous treatment of the coupling of chemical reactions and fluid flow. Combustion-specific topics of chemistry and fluid mechanics are considered and tools described for the simulation of combustion processes. This edition is completely restructured. Mathematical Formulae and derivations as well as the space-consuming reaction mechanisms have been replaced from the text to appendix. A new chapter discusses the impact of combustion processes on the atmosphere, the chapter on auto-ignition is extended to combustion in Otto- and Diesel-engines, and the chapters on heterogeneous combustion and on soot formation are heavily revised.

Biosensors are making a large impact in environmental, food, biomedical, and other applications. In comparison to standard analytical detection methods, such as minimal sample preparation and handling, they offer advantages including real time detection, rapid detection of the analytes of concern, use of non-skilled personnel, and portability. The aim of this book is to focus on research related to the rapid detection of agents and weapons of bioterrorism and provide a comprehensive review of the research topics most pertinent to advancing devices applicable to the rapid real-time detection of toxicants such as microbes, pathogens, toxins, or nerve gases. The ongoing war on terrorism and the rising security concerns are driving the need for newer faster biosensors against bio-warfare agents for both military and civil defence applications. The volume brings together contributions from the most eminent international researchers in the field, covering various aspects of work not so far published in any scientific journal and often going beyond the "state of art" . Readers of these review articles will learn new technological schemes that can lead to the construction of devices that will minimize the risk of bio-terrorism."

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. Fro over 90 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 covers the basic principles and application of nanoindentation technology to determine residual stresses in films and coatings. It briefly introduces various detection technologies for measuring residual stresses, while mainly focusing on nanoindentation. Subsequently, nanoindentation is used to determine residual stresses in different types of films and coatings, and to describe them in detail. This book is intended for specialists, engineers and graduate students in mechanical design, manufacturing, maintenance and remanufacturing, and as a guide to the practice of production with social and economic benefits.

Proceedings of the Baroda Workshop on Nanomaterials, Magnetic Ions and Magnetic Semiconductors studied mostly by Hyperfine Interactions (IWNMS 2004), held in Baroda, India, 10-14 February, 2004.

Researchers and graduate students interested in the application of hyperfine interaction techniques, mostly Mossbauer Effect and Perturbed Angular Correlations, to the fast developing fields of magnetic nanomaterials, magnetic ions and magnetic semiconductors will find this volume indispensable. The volume also addresses to the application of synchrotron radiation and ion beams to these systems.