This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry.
There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field.
Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly. Each article has tutorial value.
An updated compendium of software for molecular modeling appears as an appendix as in previous volumes. To the editors' knowledge, this is the most complete listing of sources of software for computational chemistry anywhere.

Each volume of this series heralds profound changes in both the perception and practice of chemistry. This edition presents the state of the art of all important methods of instrumental chemical analysis, measurement and control. Contributions offer introductions together with sufficient detail to give a clear understanding of basic theory and apparatus involved and an appreciation of the value, potential and limitations of the respective techniques. The emphasis of the subjects treated is on method rather than results, thus aiding the investigator in applying the techniques successfully in the laboratory.

This book cover advances in the study of processes of nonlinear propagation of continuous and pulsed laser radiation in a continuous and micro structured optical media. It details distributed fiber-optical measuring systems, the physical basis of ultra-low laser cooling of atoms, and studies of optical and nonlinear optical properties of nanostructured heterogeneous systems.

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.

Many scientists and engineers do not realize that, under certain conditions, friction can lead to the formation of new structures at the interface, including in situ tribofilms and various patterns. In turn, these structures-usually formed by destabilization of the stationary sliding regime-can lead to the reduction of friction and wear. Friction-Induced Vibrations and Self-Organization: Mechanics and Non-Equilibrium Thermodynamics of Sliding Contact combines the mechanical and thermodynamic methods in tribology, thus extending the field of mechanical friction-induced vibrations to non-mechanical instabilities and self-organization processes at the frictional interface. The book also relates friction-induced self-organization to novel biomimetic materials, such as self-lubricating, self-cleaning, and self-healing materials. Explore Friction from a Different Angle-as a Fundamental Force of Nature The book begins with an exploration of friction as a fundamental force of nature throughout the history of science. It then introduces general concepts related to vibrations, instabilities, and self-organization in the bulk of materials and at the interface. After presenting the principles of non-equilibrium thermodynamics as they apply to the interface, the book formulates the laws of friction and highlights important implications. The authors also analyze wear and lubrication. They then turn their attention to various types of friction-induced vibration, and practical situations and applications where these vibrations are important. The final chapters consider various types of friction-induced self-organization and how these effects can be used for novel self-lubricating, self-cleaning, and self-healing materials. From Frictional Instabilities to Friction-Induced Self-Organization Drawing on the authors' original research, this book presents a new, twenty-first century perspective on friction and tribology. It shows how friction-induced instabilities and vibrations can lead to self-organized structures, and how understanding the structure-property relationships that lead to self-organization is key to designing "smart" biomimetic materials.

"This comprehensive guide illustrates the effects of dispersions in applications, the means necessary to achieve these effects with optical results, and how to overcome or avoid the difficulties encounteredemphasizing the dispersions of solid particles in liquid or solid media."

Carbocyclic Cage Compounds Chemistry and Applications Eiji Osawa • Osamu Yonemitsu Here is an in-depth presentation of current research and theory on the chemistry of three-dimensional polycyclic molecules, or " cage molecules, " synthesized compounds with closed structures. Internationally known scientists introduce their areas of expertise, ranging from general principles to highly specialized perspectives on this fascinating branch of pure chemistry.

This work focuses on the environmental availability and effects, toxicological properties and numerous applications of cationic surfactants, detaling the modern analytical processes by which this important class of compounds may be studied. It discusses the types of microorganisms that are susceptible or refractory to the actions of cationic agents.

From forensics and security to pharmaceuticals and environmental applications, spectroscopic detection is one of the most cost-effective methods for identifying chemical compounds in a wide range of disciplines. For spectroscopic information, correlation charts are far more easily used than tables, especially for scientists and students whose own areas of specialization may lie elsewhere. The CRC Handbook of Fundamental Spectroscopic Correlation Charts provides a collection of spectroscopic information and unique correlation charts for use in the interpretation of spectroscopic measurements. The handbook presents useful analysis and assignment of spectra and structural elucidation of organic and organometallic molecules. The correlation charts are compiled from an extensive search of spectroscopic literature and contain current, detailed information that includes new results for many compounds. The handbook includes graphical data charts for nuclear magnetic resonance spectroscopy of the most useful nuclei, as well as infrared and ultraviolet spectrophotometry. Because mass spectrometry data is not best represented graphically, the data are presented in tabular form, where mass spectrometry can be used for analyses and structural determinations in tandem with other techniques. In addition to presenting absorption bands and intensities for a variety of important functional groups and chemical families, the book also discusses instrument calibration, diagnostics, common solvents, fragmentation patterns, several practical conversion tables, and laboratory safety. Not intended to replace reference works that provide exhaustive spectral charts on specific compound classes, this book fills the need for fundamental charts that are needed on a general, day-to-day basis. The CRC Handbook of Fundamental Spectroscopic Correlation Charts is an ideal laboratory companion for students and professionals in academic, industrial, and government labs.

This introduction to the principles and application of electrochemistry is presented in a manner designed for undergraduates in chemistry and related fields. The author covers the essential aspects of the subject and points the way to further study, his concern being with the overall shape of electrochemistry, its coherence and its wider application. This edition differs from its predecessors in having principles and applications separated, and greater prominence is given to areas such as electrochemical sensors and electroanalytical techniques, of which a number of modern methods were not included in previous editions. A range of numerical problems and outline solutions is provided for each chapter to cover most situations that a student might encounter.

This book introduces combustion related topics, including chemical thermodynamics, chemical kinetics, deflagrations, detonations in premixed media, diffusion flames, ignition, and flame stabilization, to undergraduate students in mechanical, aerospace, chemical, and civil engineering.

This book contains contributions from inorganic, organic and polymer chemists, who report on the state of the art in ring opening metathesis polymerization, acyclic diene metathesis and alkyne polymerization. Topics covered are: mechanism of ROMP reactions, new catalysts for ROMP, new products by ROMP, new catalysts for ADMET, new products by ADMET, degradation of polymers by metathesis reactions, alkyne polymerization and metathesis, and industrial applications of metathesis reactions.

Surface chemistry plays an important role in everyday life, as the basis for many phenomena as well as technological applications. Common examples range from soap bubbles, foam, and raindrops to cosmetics, paint, adhesives, and pharmaceuticals. Additional areas that rely on surface chemistry include modern nanotechnology, medical diagnostics, and drug delivery. There is extensive literature on this subject, but most chemistry books only devote one or two chapters to it. Surface Chemistry Essentials fills a need for a reference that brings together the fundamental aspects of surface chemistry with up-to-date references and data from real-world examples.This book enables readers to better understand many natural phenomena and industrial processes. Mathematical treatment is mainly given as references to make the material accessible to individuals with a broader range of scientific backgrounds. The book begins by introducing basic considerations with respect to liquid and solid surfaces and describes forces in curved versus flat liquid surfaces. Chapters cover properties of surface active substances, such as surfactants and soaps; lipid films and Langmuir-Blodgett films; and adsorption and desorption on solid surfaces. The author discusses processes involved in liquidsolid interface phenomena, which are utilized in washing, coatings, lubrication, and more, and colloid chemistry systems and related industrial applications such as wastewater treatment. The author also addresses bubbles, films, and foams and the principles of oil water emulsion science, used in detergents, paints, and skin creams. The final chapter considers more complex applications, for example, food emulsions, scanning probe miscroscopy, the cement industry, and gas and oil recovery.

Electrochemical Polymer Electrolyte Membranes covers PEMs from fundamentals to applications, describing their structure, properties, characterization, synthesis, and use in electrochemical energy storage and solar energy conversion technologies. Featuring chapters authored by leading experts from academia and industry, this authoritative text: Discusses cutting-edge methodologies in PEM material selection and fabrication Points out important challenges in developing PEMs and recommends mitigation strategies to improve PEM performance Analyzes the current integration of PEMs with primary power devices and explores research trends for the next generation of PEMs Electrochemical Polymer Electrolyte Membranes provides a systematic overview of the state of the art of PEM development, making the book a beneficial resource for researchers, students, industrial professionals, and manufacturers.

Expensive, delicate, and difficult to operate, femtosecond lasers have already won two Nobel Prizes and created multi-billion dollar industries. As these lasers break out of laboratories for use in real-world large-scale applications, the number of people using them increases. This book provides a fresh perspective on femtosecond lasers, discussing how they are soon to become a universal light source, spanning any timescale and generating any wavelength of light. Starting from the basics of light itself, this book presents in an everyday manner, with clear illustrations and without formulas, what makes this class of lasers so versatile and the future of many more applications. Many of the subjects covered in this book are described in plain words for the first time.

In his thesis Fluorescence in Bio-inspired Nanotechnology, Jonas Hannestad describes the evolving field of DNA nanotechnology in a lucid and easily accessible way. A central theme in the thesis is how biological structures and mechanisms constitute a basis for the design of novel technologies. Hannestad discusses how self-assembled, nanometer-scale DNA constructs can be functionalized using fluorescent labeling. In particular, he highlights how applications are based on fluorescence resonance energy transfer (FRET). Another important contribution is the development of a lipid monolayer platform for the step-by-step assembly of DNA nanoconstructs. The work in the thesis is based on five peer-reviewed papers published in high-profile journals, all of which involve major contributions from the author.

This is the first book to logically present the major problems of the vitreous state within the framework of irreversible thermodynamics. Filled with elementary explanations for difficult problems, this easily understood text/reference treats in detail the criteria of glass transition, the peculiarities of relaxing structural parameters, and the Prigogine-Defay ratio. Based on the author's rigorous generalization of the Second Law for non-equilibrium, the book systematizes all known thermodynamic data for glasses and melts. The thermodynamic essence of structural relaxation and memory effects are considered. The viscous flow theories are treated as a constituent of the kinetic description. All theoretical questions are illustrated by comparison of calculations with the experiments for glasses of inorganic and organic nature, with special attention to structural classification. An informative review of modern structural investigations is included. The bibliography follows the history of the main problems from the nineteenth century.

This book provides a systematic presentation of issues pertaining to the development of dichroic dyes applied in electrooptical systems for displaying and processing data. It explains the theory of the guest-host effect and the methodology of engineering dichroic dye (DD) molecules with specified characteristics. The book then examines the properties of currently known DDs, including the most interesting examples of synthesis. Various aspects of designing LCM for guest-host devices and available designs of guest-host LCDs are considered as well. Characteristics of dichroic dyes are presented in the Appendix as an added benefit to readers.

Graph-Theoretical Matrices in Chemistry presents a systematic survey of graph-theoretical matrices and highlights their potential uses. This comprehensive volume is an updated, extended version of a former bestseller featuring a series of mathematical chemistry monographs. In this edition, nearly 200 graph-theoretical matrices are included. This second edition is organized like the previous one-after an introduction, graph-theoretical matrices are presented in five chapters: The Adjacency Matrix and Related Matrices, Incidence Matrices, The Distance Matrix and Related Matrices, Special Matrices, and Graphical Matrices. Each of these chapters is followed by a list of references. Among the matrices presented several are novel and some are known only to a few. The properties and potential usefulness of many of the presented graph-theoretical matrices in chemistry have yet to be investigated. Most of the graph-theoretical matrices presented have been used as sources of molecular descriptors usually referred to as topological indices. They are particularly concerned with a special class of graphs that represents chemical structures involving molecules. Due to its multidisciplinary scope, this book will appeal to a broad audience ranging from chemistry and mathematics to pharmacology.

Polyamic Acids and Polyimides surveys significant developments in basic research in the chemistry and physics of polyamic acids and polyimides over the last several years. Traditional and new topics are discussed, including catalytical imidization, chemical reactions at thermal treatment, quantum-chemical study of synthesis and structure, properties of isolated molecules, and supermolecular and crystalline structures. The book will be an excellent reference for researchers, practitioners, and graduate students working with polyimides and related heat-resistant polymers and materials.

Flow batteries have received attention in large-scale energy storage due to their flexible design, high safety, high energy efficiency, and environmental friendliness. In recent years, they have been rapidly developed and tested in a variety of scales that prove their feasibility and advantages of use. As energy becomes a global focus, it is important to consider flow battery systems. This book offers a detailed introduction to the function of different kinds of redox flow batteries, including vanadium flow batteries, as well as the electrochemical processes for their development, materials and components, applications, and near future prospects. Redox Flow Batteries: Fundamentals and Applications will give readers a full understanding of flow batteries from fundamentals to commercial applications.

Striking a balance between basic chemistry and chemical engineering, this up-to-date reference discusses important aspects of acetic acid and its major derivatives, including chemistry, methods of preparation and manufacture, and synthesis, as well as current and emerging downstream technologies.;The book provides comprehensive physical property data for compounds and their separation, including acetic acid-water separation. Describing five categories of techniques for the manufacture of acetic acid, it: examines thermophysical properties and aqueous solutions, with detailed explanations of mathematical models and correlations; supplies a critical analysis of property; outlines manufacturing costs and related economic factors; reviews the applications of acetic acid and derivatives; covers the chemistry and preparation of the derivatives; elucidates recent topics such as deicers, esters and new esterification technologies.

The Ion Exchange and Solvent Extraction series treats ion exchange and solvent extraction both as discrete topics and as a unified, multidisciplinary study - presenting new insights for researchers in many chemical and related field. Containing current knowledge and results in ion exchange, this text: presents an overview of the chemical thermodynamics of cation-exchange reactions, with particular emphasis placed on liquid-phase- and solid-phase-activity coefficient models; describes the development of surface complexation theory and its application to the ion exchange phenomenon; discusses metal-natural colloid surface reactions and their consideration by surface complexation modelling complements; and covers the influence of humic substances on the uptake of metal ions by naturally occurring materials.

New Edition! Completely Revised and Updated
Chemical Graph Theory, 2nd Edition is a completely revised and updated edition of a highly regarded book that has been widely used since its publication in 1983. This unique book offers a basic introduction to the handling of molecular graphs - mathematical diagrams representing molecular structures. Using mathematics well within the vocabulary of most chemists, this volume elucidates the structural aspects of chemical graph theory: (1) the relationship between chemical and graph-theoretical terminology, elements of graph theory, and graph-theoretical matrices; (2) the topological aspects of the Hückel theory, resonance theory, and theories of aromaticity; and (3) the applications of chemical graph theory to structure-property and structure-activity relationships and to isomer enumeration. An extensive bibliography covering the most relevant advances in theory and applications is one of the book's most valuable features. This volume is intended to introduce the entire chemistry community to the applications of graph theory and will be of particular interest to theoretical organic and inorganic chemists, physical scientists, computational chemists, and those already involved in mathematical chemistry.

Uses Computational Tools to Simulate Endocrine Disruption Phenomena Endocrine Disruption Modeling provides a practical overview of the current approaches for modeling endocrine activity and the related potential adverse effects they may induce on environmental and human health. Based on the extensive research of an international panel of contributors from industry, academia, and regulatory agencies, this is the first book devoted to using computer tools to better understand and simulate the multifaceted aspects of endocrine disruption in humans and wildlife. Explores Diverse Modeling Techniques and Applications This up-to-date resource focuses on xenobiotics that are accidentally released into the environment with the potential to disturb the normal functioning of the endocrine system of invertebrates and vertebrates but also on the specific agro-chemistry design of chemicals that take control of insect endocrine systems. A comprehensive research reference, Endocrine Disruption Modeling provides a collection of computational strategies to model these structurally diverse chemicals. It concludes with a review of the available e-resources in the field, rounding out the book's task-oriented approach to future EDC discovery. Endocrine Disruption Modeling is the first book in the QSAR in Environmental and Health Sciences series (James Devillers, [email protected]).