Numerous essential biological functions involve metalloproteins; therefore, understanding metalloproteins and how to manipulate them is significant in the biological and medical fields. An examination of current research, Metalloproteins: Theory, Calculations, and Experiments explores the interplay between theory and experiment, detailing the role of theoretical modeling in the field and explaining how it aids experiments. The text also presents the current state of computational protein modeling, enabling researchers to adopt computation as an integral component of their studies. This book addresses two different aspects on metalloproteins in unison. It reviews the development of theoretical and computational methods for metalloprotein simulation with specific examples. The authors also present some of the most intriguing and important experimental results on metalloprotein systems. Although a connection can be made between these two aspects of the research, the authors do not do so explicitly. Rather, they provide the platform required to ignite further collaboration between experimentalists and theoreticians. A collection of works from top researchers in this field, the text presents diverse subjects that comprehensively reflect the current state of metalloprotein research. With these advances in structural information, theory and computation are starting to play a more significant role, particularly in identifying the reaction mechanism. The book summarizes some of the recent progress in both experiments and theory/computation showing the synergy that is now developing.

This handbook describes methods of preparation, characterization, toxicity, and therapeutic indices of transition metal complexes of the naturally occurring heterocyclic nucleobases and their derivatives. Modes of coordination are listed together with the relevant spectral data and major methods of investigation. Where appropriate, the spectrum of the sample is included in the pertinent section on spectroscopy. Data on the uncomplexed bases, such as solubility, pK, accepted structure(s) in the solid state and solutions, and the natural occurrence of the base are also included. Volume II of this work provides the spectroscopic data to accompany Volume I. Volume II is divided into two sections: Section 1 summarizes the data and Section 2 is comprised of figures. In Section 1, the complexes are arranged according to the method of study. In Section 2, figures are listed by base type and follow the sequence of Volume I, mainly complexes of the pyrimidine bases, nucleosides and nucleotides, and then purine bases, nucleosides, and nucleotides.

An ever-increasing dependence on green energy has brought on a renewed interest in polymer electrolyte membrane (PEM) electrolysis as a viable solution for hydrogen production. While alkaline water electrolyzers have been used in the production of hydrogen for many years, there are certain advantages associated with PEM electrolysis and its relevance to renewable energy sources. PEM Electrolysis for Hydrogen Production: Principles and Applications discusses the advantages of PEM electrolyzers over alkaline electrolyzers, presents the recent advances of hydrogen PEM fuel cells accelerating the large-scale commercialization of PEM electrolysis, and considers the challenges that must be addressed before PEM electrolysis can become a commercially feasible option. Written by international scientists in PEM electrolysis and fuel cell research areas, this book addresses the demand for energy storage technologies that store intermittent renewable energy and offers the most complete and up-to-date information on PEM electrolysis technology and research. The authors: Cover the fundamental applications of PEM electrolysis Review the state-of-the-art technologies and challenges related to each of the components of the PEM electrolysis Address failure analysis and review available failure diagnostic tools Provide future direction for researchers and technology developers PEM Electrolysis for Hydrogen Production: Principles and Applications provides a fundamental understanding of the requirements and functionalities of certain components and attributes of the PEM electrolysis technology that are common for both PEM fuel cells' and electrolyzers' hydrogen applications for energy storage. Beneficial to students and professionals, the text serves as a handbook for identifying PEM electrolysis failure modes and diagnosing electrolyzer performance to improve efficiency and durability.

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.

Understanding the composition and chemistry of the Earth's atmosphere is essential to global ecological and environmental policy making and research. Atmospheric changes as a result of both natural and anthropogenic activity have affected many of the Earth's natural systems throughout history, some more seriously than others, and such changes are ever more evident with increases in both global warming and extreme weather events. Atmospheric Chemistry considers in detail the physics and chemistry of our atmosphere, that gives rise to our weather systems and climate, soaks up our pollutants and protects us from solar UV radiation.The development of the complex chemistry occurring on Earth can be explained through application of basic principles of physical chemistry, as is discussed in this book. It is therefore accessible to intermediate and advanced undergraduates of chemistry, with an interdisciplinary approach relevant to meteorologists, oceanographers, and climatologists. It also provides an ideal opportunity to bring together many different aspects of physical chemistry and demonstrate their relevance to the world we live in.This book was written in conjunction with Astrochemistry: From the Big Bang to the Present Day, Claire Vallance (2017) World Scientific Publishing.

This book presents a blueprint for researchers in the area of nanotechnology for chemical defense, especially with regard to future research on detection and protection. It addresses the synthesis of complex nanomaterials with potential applications in a broad range of sensing systems. Above all, it discusses novel experimental and theoretical tools for characterizing and modeling nanostructures and their integration in complex systems. The book also includes electronic structure calculations exploring the atomic and quantum mechanical mechanisms behind molecular binding and identification, so as to provide readers with an in-depth understanding of the capabilities and limitations of various nanomaterial approaches. Gathering contributions by scientists with diverse backgrounds, the book offers a wealth of insightful information for all scientists whose work involves material science and its applications in sensing.

In the 20 years since the pilot plant experiments used to develop the concept of electroviscoelasticity, inroads have been made in the understanding of its many related processes. Interfacial Electroviscoelasticity and Electrophoresis meets a massive scientific challenge by presenting deeper research and developments in the basic and applied science and engineering of finely dispersed particles and related systems. Introducing more profound and in-depth treatises related to the liquid-liquid finely dispersed systems (i.e., emulsions and double emulsions), this book describes a new theory developed through the authors' work. These findings are likely to impact other research and applications in a wide array of other fields, considering that the modeling of liquid-liquid interfaces is key to numerous chemical manufacturing processes, including those used for emulsions, suspensions, nanopowders, foams, biocolloids, and plasmas. The authors cover phenomena at the micro, nano, and atto-scales, and their techniques, theory, and supporting data will be of particular interest to nanoscientists, especially with regard to the breaking of emulsions. This groundbreaking book: Takes an interdisciplinary approach to elucidate the momentum transfer and electron transfer phenomena Covers less classical chemical engineering insight and modern molecular and atomic engineering Reviews basic theory of electrokinetics, using the electrophoresis of rigid particles as an example Built around the central themes of hydrodynamic, electrodynamic, and thermodynamic instabilities that occur at interfaces, this book addresses recently developed concepts in the physics, chemistry, and rheological properties of those well-studied interfaces of rigid and deformable particles in homo- and hetero-aggregate dispersed systems. The book also introduces the key phenomenon of electrophoresis, since it is widely adopted either as an analytical tool to characterize the surface properties of colloid-sized particles or in the separation and purification process of both laboratory and industrial scales. The applications and implications of the material presented in the book represent a major contribution to the advanced fundamental, applied, and engineering research of interfacial and colloidal phenomena.

The growth in the world's nuclear industry, motivated by peaking world oil supplies, concerns about the greenhouse effect, and domestic needs for energy independence, has resulted in a heightened focus on the need for next-generation nuclear fuel-cycle technologies. Ion Exchange and Solvent Extraction: A Series of Advances, Volume 19 provides a comprehensive look at the state of the science underlying solvent extraction in its role as the most powerful separation technique for the reprocessing of commercial spent nuclear fuel. Capturing the current technology and scientific progress as it exists today and looking ahead to potential developments, the book examines the overall state of solvent extraction in reprocessing, new molecules for increased selectivity and performance, methods for predicting extractant properties, and actinide-lanthanide group separation. The contributors also explore the simultaneous extraction of radionuclides by mixing extractants, the cause and nature of third-phase formation, the effects of radiation on the solvent and its performance, analytical techniques for measuring process concentrations, new centrifugal contactors for more efficient processing, and new chemistry using novel media. The long-term vision of many professionals in the field entails a proliferation-free nuclear energy economy in which little or no waste is stored or released into the environment and all potential energy values in spent nuclear fuel are recycled. This text opens a window on that possibility, offering insight from world leaders on the cutting edge of nuclear research.

Unravels Complex Problems through Quantum Monte Carlo Methods Clusters hold the key to our understanding of intermolecular forces and how these affect the physical properties of bulk condensed matter. They can be found in a multitude of important applications, including novel fuel materials, atmospheric chemistry, semiconductors, nanotechnology, and computational biology. Focusing on the class of weakly bound substances known as van derWaals clusters or complexes, Stochastic Simulations of Clusters: Quantum Methods in Flat and Curved Spaces presents advanced quantum simulation techniques for condensed matter. The book develops finite temperature statistical simulation tools and real-time algorithms for the exact solution of the Schroedinger equation. It draws on potential energy models to gain insight into the behavior of minima and transition states. Using Monte Carlo methods as well as ground state variational and diffusion Monte Carlo (DMC) simulations, the author explains how to obtain temperature and quantum effects. He also shows how the path integral approach enables the study of quantum effects at finite temperatures. To overcome timescale problems, this book supplies efficient and accurate methods, such as diagonalization techniques, differential geometry, the path integral method in statistical mechanics, and the DMC approach. Gleaning valuable information from recent research in this area, it presents special techniques for accelerating the convergence of quantum Monte Carlo methods.

Surface thermodynamics forms the foundation of any meaningful study of capillarity and wetting phenomena. The second edition of Applied Surface Thermodynamics offers a comprehensive state-of-the-art treatment of this critical topic. It provides students and researchers with fundamental knowledge and practical guidelines in solving real-world problems related to the measurement and interpretation of interfacial properties. Containing 40 percent new material and reorganized content, this second edition begins by presenting a generalized Gibbs theory of capillarity, including discussions of highly curved interfaces. Concentrating on drop-shape techniques, the book discusses liquid-fluid interfacial tension and its measurement. Next, the authors focus on contact angles with chapters on experimental procedures, thermodynamic models, and the interpretation of contact angles in terms of solid surface tension. The book discusses theoretical approaches to determining solid surface tension as well as interfacial tensions of particles and their manifestations. It concludes by discussing drop size dependence of contact angles and line tension. What's New in the Second Edition: Recent progress in Axisymmetric Drop Shape Analysis (ADSA) Image processing methods for drop shape analysis Advanced applications and generalizations of ADSA Recent studies of contact angle hysteresis Contact angles on inert fluoropolymers Update on line tension and the drop size dependence of contact angles Exploring a range of different aspects of surface science and its applications, the book logically progresses so that knowledge of previous chapters enhances the understanding of subsequent material, yet each chapter is freestanding so that experienced researchers can quickly refer to topics of particular interest.

Thermostable Proteins: Structural Stability and Design provides a comprehensive, updated account of the physical basis of enhanced stability of thermophilic proteins and the design of tailor-made thermostable proteins, paving the way for their possible industrial applications. This book is devoted to understanding the survival mechanisms of "thermophilic life forms" at the molecular level with an emphasis on design strategies. The review chapters presented in Thermostable Proteins span a wide range of protein thermostability research. Basic structural, thermodynamic, and kinetic principles are explained and molecular strategies for the adaptation to high temperatures are delineated. In addition, this book covers: Computing and simulation methods in current and future thermostability research, especially in nonempirical situations How rigidity theory is used to improve the thermal adaptation of mesophiles Subtilisin-like serine proteases and their significant engineering applications The state of knowledge concerning structure-function relations and the origins of their structural stability Computational and experimental approaches for the design of proteins with increased thermal stability based on sequences or three-dimensional structures Understanding the molecular basis of how thermostable and hyperthermostable proteins gain and maintain their stability and biological function at high temperatures remains an important scientific challenge. A more detailed knowledge of protein stability not only deepens our understanding of protein structure but also helps in obtaining insights into processes that drive protein activities-folding, unfolding, and misfolding-essential to biological function.

Aquatic Chemistry An Introduction Emphasizing Chemical Equilibria in Natural Waters Second Edition Edited by Werner Stumm and James J. Morgan This second edition of the renowned classic unites concepts, applications, and techniques with the growing amounts of data in the field. Expanded treatment is offered on steady-state and dynamic models employing mass-balance approaches and kinetic information. New chapters address such topics as: environmental aspects of aquatic chemistry; new material on organic compounds in natural water systems; the use of stable and radioactive isotopes in chemical and physical processes; the latest advances in marine chemistry; solid-solution interface; kinetic considerations of equilibria; metal-ligand interactions; and an expanded compilation of thermodynamic data for important reactions in natural water systems. 1981 (0 471-04831-3) Cloth 780 pp. (0 471-09173-1) Paper Chemical Processes in Lakes Edited by Werner Stumm This is a multidisciplinary analysis of recent research on the physical, chemical, and biological processes in aquatic systems. Coverage includes: distribution of elements and compounds in water and sediments; sedimentation and sediment accumulation of nutrients and pollutants; eurtophication and acidification; atmospheric deposition; redox-related geochemistry and sediment-water exchange of nutrients and metals; sediment dating and paleolimnology; and steady-state and dynamic models. Most chapters focus on the role of biological processes and the coupling of elemental cycles by organisms. 1985 (0 471-88261-5) 435 pp. Principles of Aquatic Chemistry Francois M. M. Morel Here is a quantitative treatment of the chemical principles that govern the composition of natural waters. Features include an in-depth examination of the use of conservation principles in chemical systems, a review of thermodynamic and kinetic principles applicable to aquatic systems, and a novel presentation of a systematic methodology for equilibrium calculations. Detailed coverage is provided on the topic of aquatic chemistry, following the traditional divisions of acid-base, precipitation-dissolution, coordination, redox and surface reactions. 1983 (0 471-08683-5) 446 pp.

Corrosion Control Through Organic Coatings, Second Edition provides readers with useful knowledge of the practical aspects of corrosion protection with organic coatings and links this to ongoing research and development. Thoroughly updated and reorganized to reflect the latest advances, this new edition expands its coverage with new chapters on coating degradation, protective properties, coatings for submerged service, powder coatings, and chemical pretreatment. Maintaining its authoritative treatment of the subject, the book reviews such topics as corrosion-protective pigments, waterborne coatings, weathering, aging, and degradation of paint, and environmental impact of commonly used techniques including dry- and wet-abrasive blasting and hydrojetting. It also discusses theory and practice of accelerated testing of coatings to assist readers in developing more accurate tests and determine corrosion protection performance.

Modern adhesive dentistry has numerous applications in cariology, as well as in aesthetic and pediatric dentistry, prosthodontics, implantology, and orthodontics-in essence, in comprehensive dental care. This unique book addresses various ramifications of adhesion and adhesives in the broad domain of dentistry. The topics covered include testing aspects of dental materials, dentin bonding, restorations, and adhesion promotion. This book reflects the cumulative wisdom of many world-renowned researchers and provides a useful reference to anyone involved in the various aspects of dentistry.

The original Handbook of Surface and Interface Analysis: Methods for Problem-Solving was based on the authors' firm belief that characterization and analysis of surfaces should be conducted in the context of problem solving and not be based on the capabilities of any individual technique. Now, a decade later, trends in science and technology appear to have validated their assertions. Major instrumental assets are generally funded and maintained as central facilities to help potential users make informed decisions about their appropriate use in solving analytical problem(s). Building on the popular first edition, this long-awaited second edition was motivated by the increasingly common industry view that it is more cost-effective to contract out analytical services than to maintain in-house facilities. Guided by that trend, this book focuses on developing strategic thinking for those who decide which facilities to access and where to subcontract analytical work. It covers most of the major tactical issues that are relevant at the location in which data are being produced. New Information in this Second Edition Includes: Electron-optical imaging techniques and associated analytical methods Techniques based on synchrotron sources Convenient and versatile scanning probe group methods Scanning tunneling microscopy, biocompatible materials, and nano-structured materials Assessing benefits and limitations of different methodologies, this volume provides the essential physical basis and common modes of operation for groups of techniques. Exploring methods for characterization and analysis of particular types of materials and/or their relevant applications-the text synergizes traditional and novel ideas to help readers develop a versatile and rational approach to surface and interface analysis.

Integrating fundamental research with the technical applications of this rapidly evolving field, Structure and Functional Properties of Colloidal Systems clearly presents the connections between structure and functional aspects in colloid and interface science. It explores the physical fundamentals of colloid science, new developments of synthesis and conditioning, and many possible applications. Theory Divided into three parts, the book begins with a discussion of the theoretical side of colloid dynamics. It then transitions to dynamically arrested states and capillary forces in colloidal systems at fluid interfaces. Structure Covering the structural aspects of different colloidal systems, the second section examines electric double layers and effective interactions as well as the structure of extremely bimodal suspensions and filaments made up of microsized magnetic particles. The contributors analyze the role played by the attractive interaction, confinement, and external fields on the structure of colloidal systems. They also discuss structural aspects in food emulsions and the rheological properties of structured fluids. Functional MaterialsThe last part focuses on examples of functional colloids. These include polymer colloids, protein-functionalized colloidal particles, magnetic particles, metallic nanoparticles, micro- and nanogels, responsive microgels, colloidal photonic crystals, microfluidics, gel-glass dispersed liquid crystals (GDLCs) devices, and nanoemulsions. This volume provides a sound understanding of the link between the structure and functional properties in two- and three-dimensional colloidal systems. It describes techniques to functionalize colloids, characterization methods, the physical fundamentals of structure formation, diffusion dynamics, transport properties in equilibrium, the physical fundamentals of nonequilibrium systems, the measuring principles to exploit properties in applications, the differences in designing lab experiments and devices, and several application examples.

Colloids show great potential in a wide variety of applications, including drug delivery and medical imaging, and the design and fabrication of colloid systems has attracted considerable interest in the research community. Colloids in Biotechnology describes developments in the field of biotechnological applications in the past decade and bridges the gap between these research efforts and commercially viable options. Highlights the role of colloids in a plethora of biotechnical applications Striking a balance between theory and experiment, between principles and applications, and between molecular and physical approaches to the subject, the book assembles contributions from an international community of colloid scientists to provide a comprehensive reference on the role of colloids in biotechnology and biomedicine. The authors discuss new types of biosurfactants; mixtures of surfactants; and peptides, proteins, and polyelectrolytes. They also describe the formation and properties of magnetic colloids and review their applications in chemical biology and medicine. They highlight current progress in the design of self-assembled materials for biotechnology, and they also cover the formation of nanofibres and the use of sol-gel technology in biology. Contains contributions from a diverse team of researchers The chapter authors have been given the freedom to present the spectrum of the relevant science, from pure to applied, in their particular topic. The compilation of this vast experience makes this text a valuable reference for those working in research and development in a range of technologies as well as academic scientists in the colloid and surface science field.

The magneto luminous chemical vapor deposition (MLCVD) method is the perfect example of the "front-end green process." It employs an entirely new process that expends the minimum amount of materials in gas phase, yields virtually no effluent, and therefore requires no environmental remediation. Unlike the "back-end green process," which calls for add-on processes to deal with effluent problems, the newer MLCVD approach is a completely different phenomenon that has never been adequately described, until now. Dispelling previous misconceptions and revealing new areas for investigation, Magneto Luminous Chemical Vapor Deposition describes the key process of dielectric breakdown of gas molecules under the influence of a magnetic field. It emphasizes behavioral distinctions between molecular gasses that cause plasma polymerization (such as methane and trimethylsilane) and mono-atomic gases (e.g., helium and argon) when dealing with the dielectric breakdown of the gas phase under low pressure. The author also reveals his minimum perturbation theory of biocompatibility. This is based on the realization that nanofilms prepared using MLCVD have unique, stable interfacial characteristics necessary to achieve a surface that can be tolerated in various biological environments. The author presents alternating views based on NASA's recent discovery that a magnetic field burst from the earth triggers the inception of the aurora borealis. Detailing similarities between this phenomenon and the inception of the magneto luminous gas phase described in this book, the author proposes that proof of the one occurrence could shed light on the other. Expanding on the author's previous works, this book introduces new discoveries, highlights the newfound errors of previous assumptions, and juxtaposes many cutting-edge alternative views and anomalies associated with the field.

Oxide semiconductors, including titanium dioxide (TiO2), are increasingly being considered as replacements for silicon in the development of the next generation of solar cells. Oxide Semiconductors for Solar Energy Conversion: Titanium Dioxide presents the basic properties of binary metal oxide semiconductors and the performance-related properties of TiO2 as they relate to solar energy. The book provides a general background on oxide semiconductors based on binary oxides and their solid solutions, including electronic and ionic conductors. It covers several aspects of solid-state electrochemistry of oxides, such as defect chemistry, and defect-related properties, such as electrical properties, diffusion, segregation, and reactivity. The author also takes a pioneering approach in considering bulk versus surface semiconducting properties, showing how they are different due to the effect of segregation. One of the first on semiconducting, photocatalytic, and photoelectrochemical properties of TiO2 and its solid solutions with donor- and acceptor-type ions, the book discusses defect chemistry of TiO2 in terms of defect equilibria and defect-related properties, including electrical properties, self and chemical diffusion, surface properties, segregation, and reactivity and photoreactivity with oxygen, water, and microbial agents. The text also illustrates the use of TiO2 as an emerging material for solar energy conversion systems, including the generation of hydrogen fuel by photoelectrochemical water splitting, the photocatalytic purification of water, and the generation of photovoltaic electricity. In addition, it presents defect disorder diagrams for the formation of TiO2-based semiconductors with controlled properties. Encompassing the areas of solid-state science, surface chemistry, and photocatalysis, this book reflects the increasing awareness of the importance of structural imperfections, such as point defects, in understanding the properties of metal oxides, specifically TiO2-based semiconductors.

For more than three decades the Electroanalytical Chemistry Series has delivered the most in-depth and critical research related to issues in electrochemistry. Volume 24 continues this gold-standard with practical reviews of recent applications as well as innovative contributions from internationally respected specialists who highlight the emergence of new technologies and trends in the field.

Often considered the workhorse of the cellular machinery, proteins are responsible for functions ranging from molecular motors to signaling. The broad recognition of their involvement in all cellular processes has led to focused efforts to predict their functions from sequences, and if available, from their structures. An overview of current research directions, Computational Protein-Protein Interactions examines topics in the prediction of protein-protein interactions, including interference with protein-protein interactions and their design. Explores Computational Approaches to Understanding Protein-Protein Interactions Outlining fundamental and applied aspects of the usefulness of computations when approaching protein-protein interactions, this book incorporates different views of the same biochemical problem from sequence to structure to energetics. It covers protein-protein interaction prediction and dynamics, design, drug design for inhibition, and uses for the prediction of function. The text provides general chapters that overview the topic and also includes advanced material. The chapters detail the complexity of protein interaction studies and discuss potential caveats. Addresses the Next Big Problem in Molecular Biology While it is important to predict protein associations, this is a daunting task. Edited by two experts in the field and containing contributions from those at the forefront of research, the book provides a basic outline of major directions in computational protein-protein interactions research at the heart of functional genomics and crucial for drug discovery. It addresses the next big problem in molecular biology: how to create links between all the pieces of the cell jigsaw puzzle.

Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in Metallic Systems. As we have entered the age where theoretical approaches are sufficiently mature to complement and guide experiments in many areas, an understanding of the theoretical tools and approaches to studying metallic systems is essential. Metallic Systems is concerned with enhancing our understanding of the diverse chemistry of metals and metal-containing systems and the applicability of modern quantum chemistry methodologies to study them. Metallic Systems presents brief overviews of most of the popular approaches to quantum chemical treatments and computations of chemical systems that include metals. Attention is given to the potentialities and limitations of first principles Density Functional Theory and dynamics methods (e.g. QM/MM approaches). The book emphasizes the importance of using methods that take into account crucial physical features such as explicit solvation, temperature and dynamics of metal-containing systems. It emphasizes first principles calculations in providing reliable and detailed information concerning electronic structures, mechanisms, and reaction energetics. Accessible to newcomers to the field, Metallic Systems overviews theory underpinning current methodologies. It presents a practical set of modalities for studying metallic systems, assesses current technological barriers, and examines future challenges and topics of exploration.

The application of quantum mechanics to many-particle systems has been an active area of research in recent years as researchers have looked for ways to tackle difficult problems in this area. The quantum trajectory method provides an efficient computational technique for solving both stationary and time-evolving states, encompassing a large area of quantum mechanics. Quantum Trajectories brings the expertise of an international panel of experts who focus on the epistemological significance of quantum mechanics through the quantum theory of motion. Emphasizing a classical interpretation of quantum mechanics as developed by de Broeglie and Bohm, this volume: Introduces the concept of the quantum theory of motion Explains the connection with conventional quantum mechanics Presents various numerical techniques generated from the Bohmian approach Describes the epistemological significance of quantum trajectories Provides an authoritative account of the foundations of quantum mechanics vis-a-vis that of the Bohmian mechanics The popularity of using the quantum trajectory as a computational tool has exploded over the last decade, finally bringing this methodology to the level of practical applications. Many of the experts in the field who have either developed the methodology or have improved upon it have contributed chapters to this volume, making it a state-of-the-art expression of the field as it exists today and providing insight into the future of this technology.

Intended for industrial chemists and chemical engineers, this book offers a concise review of the concepts and techniques applicable to emulsions and dispersions. It describes a wide range of topics under the headings of particulates, interfaces, stability of dispersions and dispersed-phase systems. The text also covers recently-developed computer-based methods which offer fast, precise measurements, such as particle-size distributions by quasi-elastic light scattering, dilational surface elasticity from the damping of ripples, and foam stability by the automatic recording of small pressure differences.

Now available is the second edition of a book which has been described as ..".an exceptionally lucid, easy-to-read presentation... would be an excellent addition to the collection of every analytical chemist. I recommend it with great enthusiasm." (Analytical Chemistry)

N.R. Draper reviewed the first edition in Publication of the International Statistical Institute ..".discussion is careful, sensible, amicable, and modern and can be recommended for the intended readership."

The scope of the first edition has been revised, enlarged and expanded. Approximately 30% of the text is new. The book first introduces the reader to the fundamentals of experimental design. Systems theory, response surface concepts, and basic statistics serve as a basis for the further development of matrix least squares and hypothesis testing. The effects of different experimental designs and different models on the variance-covariance matrix and on the analysis of variance (ANOVA) are extensively discussed. Applications and advanced topics (such as confidence bands, rotatability, and confounding) complete the text. Numerous worked examples are presented.

The clear and practical approach adopted by the authors makes the book applicable to a wide audience. It will appeal particularly to those with a practical need (scientists, engineers, managers, research workers) who have completed their formal education but who still need to know efficient ways of carrying out experiments. It will also be an ideal text for advanced undergraduate and graduate students following courses in chemometrics, data acquisition and treatment, and design of experiments.