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 and Volume 39 will be thematic volumes based on the proceedings of the Fifth European Workshop on Quantum Systems in Chemistry and Physics which was held April 13-18, 2000, in Uppsala, Sweden. We published the proceedings from a previous meeting in 1998. See Volumes 31 and 32.

This book is concerned with the prediction of thermodynamic and transport properties of gases and liquids. The prediction of such properties is essential for the solution of many problems encountered in chemical and process engineering as well as in other areas of science and technology. The book aims to present the best of those modern methods which are capable of practical application. It begins with basic scientific principles and formal results which are subsequently developed into practical methods of prediction. Numerous examples, supported by a suite of computer programmes, illustrate applications of the methods. The book is aimed primarily at the student market (for both undergraduate and taught postgraduate courses) but it will also be useful for those engaged in research and for chemical and process engineering professionals.

This book is concerned with the prediction of thermodynamic and transport properties of gases and liquids. The prediction of such properties is essential for the solution of many problems encountered in chemical and process engineering as well as in other areas of science and technology. The book aims to present the best of those modern methods which are capable of practical application. It begins with basic scientific principles and formal results which are subsequently developed into practical methods of prediction. Numerous examples, supported by a suite of computer programmes, illustrate applications of the methods. The book is aimed primarily at the student market (for both undergraduate and taught postgraduate courses) but it will also be useful for those engaged in research and for chemical and process engineering professionals.

This book presents recent research on Advanced Computing in Industrial Mathematics, which is one of the most prominent interdisciplinary areas, bringing together mathematics, computer science, scientific computations, engineering, physics, chemistry, medicine, etc. Further, the book presents the major tools used in Industrial Mathematics, which are based on mathematical models, and the corresponding computer codes, which are used to perform virtual experiments to obtain new data or to better understand previous experimental findings. The book gathers the peer-reviewed papers presented at the 11th Annual Meeting of the Bulgarian Section of SIAM (BGSIAM), from December 20 to 22, 2016 in Sofia, Bulgaria.

Summarizing all the latest trends and recent topics in one handy volume, this book covers everything needed for a solid understanding of photochromic materials. Following a general introduction to organic photochromic materials, the authors move on to discuss not only the underlying theory but also the properties of such materials. After a selection of pplications, they look at the latest achievements in traditional solution-phase applications, including photochromic-based molecular logic operations and memory, optically modulated supramolecular system and sensors, as well as light-tunable chemical reactions. The book then describes the hotspot areas of photo-switchable surfaces and nanomaterials, photochromic-based luminescence/electronic devices and bulk materials together with light-regulated biological and bio-chemical systems. The authors conclude with a focus on current industrial applications and the future outlook for these materials. Written with both senior researchers and entrants to the field in mind.

With the development in the 1960s of ultrahigh vacuum equipment and techniques and electron, X-ray, and ion beam techniques to determine the structure and composition of interfaces, activities in the field of surface science grew nearly exponentially. Today surface science impacts all major fields of study from physical to biological sciences, from physics to chemistry, and all engineering disciplines. The materials and phenomena characterized by surface science range from se- conductors, where the impact of surface science has been critical to progress, to metals and ceramics, where selected contributions have been important, to bio- terials, where contributions are just beginning to impact the field, to textiles, where the impact has been marginal. With such a range of fields and applications, questions about sample selection, preparation, treatment, and handling are difficult to cover completely in one review article or one chapter. Therefore, the editors of this book have assembled a range of experts with experience in the major fields impacted by surface characterization. It is the only book which treats the subject of sample handling, preparation, and treatment for surface characterization. It is full of tricks, cautions, and handy tips to make the laboratory scientist's life easier. With respect to organization of the book, the topics range from discussion of vacuum to discussion of biological, organic, elemental or compound samples, to samples prepared ex situ or in situ to the vacuum, to deposition ofthin films. Generic considerations of sample preparation are also given.

Hardbound. The publication of this volume covers current work on the syntheses and reactions of pyridines, quinolines and isoquinolines. Also included are chapters (chapters 28, 30, 31 and 32) which review recent progress in the chemistry of the pyridine, quinoline and isoquinoline alkaloids. The theoretical aspects of pyridine chemistry, which were covered in a separate chapter (chapter 23) in the 2nd Edition, are now incorporated into a separate single chapter (chapter 24), without division.Recent developments in the chemistry of six-membered heterocycles containing a single phosphorus, arsenic, antimony, or bismuth atom are also surveyed. Once again, the reader of Rodd will find this volume extremely valuable since it provides a concise, yet complete, survey of a major subject area of heterocyclic chemistry.

Explicitly Correlated Wave Functions in Chemistry and Physics is the first book devoted entirely to explicitly correlated wave functions and their theory and applications in chemistry and molecular and atomic physics. Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance.
The book covers a wide range of methods based on explicitly correlated functions written by leaders in the field, including Kutzelnigg, Jeziorski, Szalewicz, Klopper and Noga. The book begins with a chapter on the theory of electron correlation and then the following three chapters describe different types of functions that can be used to solve the electronic Schrodinger equation for atoms and molecules. The book goes on to discuss the effects that go beyond the Born-Oppenheimer approximation, theory of relativistic effects, solution of the Dirac-Colomb equation, and relativistic correction using ECG functions. The last part of the book reviews applications of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms and nuclear dynamics of the hydrogen molecular ion.
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"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory.

The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field.

The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods.

This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

Closing the gap between electrochemical engineering science and electrochemical technology, this volume is for all electrochemists and electrochemical engineers, metallurgists, engineers in chemical process, galvanic, metallurgical and electric power industries.

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

This book gives physical chemists a broader view of potential biological applications of their techniques for the study of nucleic acids in the gas phase. It provides organic chemists, biophysicists, and pharmacologists with an introduction to new techniques they can use to find the answers to yet unsolved questions. Laboratory sciences have bloomed with a variety of techniques to decipher the properties of the molecules of life. This volume introduces techniques used to investigate the properties of nucleic acids in the absence of solvent. It highlights the specificities pertaining to the studies of nucleic acids, although some of the techniques can similarly be applied to the study of other biomolecules, like proteins. The first part of the book introduces the techniques, from the transfer of nucleic acids to the gas-phase, to their detailed physico-chemical investigation. Each chapter is devoted to a specific molecular property, and illustrates how various approaches (experimental and theoretical) can be combined for the interpretation.
The second part of the book is devoted to applying the gas-phase approaches to solve specific questions related to the biophysics, biochemistry or pharmacology of nucleic acids.

Modern energetic materials include explosives, blasting powders, pyrotechnic m- tures and rocket propellants [1, 2]. The study of high-temperature decomposition of condensed phases of propellants and their components (liquid, solid and hybrid) is currently of special importance for the development of space-system engineering [3, 4]. To better understand the burning mechanisms (stationary, nonstationary, - steady) of composite solid propellants and their components, information about the macrokinetics of their high-temperature decomposition is required [5]. To be able to evaluate the ignition parameters and conditions of safe handling of heat-affected explosives, one needs to know the kinetic constants of their high-temperature - composition. The development of new composite solid propellants characterized by high performance characteristics (high burning rates, high thermal stability, stability to intrachamber perturbations, and other aspects) is not possible without quanti- tive data on the high-temperature decomposition of composite solid propellants and their components [6]. The same reasons have resulted in signi?cant theoretical and practical interest in the high-temperature decomposition of components of hybrid propellants. It is known that hybrid propellants have not been used very widely due to the low bu- ing (pyrolysis) rates of the polymer blocks in the combustion chambers of hybrid rocket engines. To increase the burning rates it is necessary to obtain information about their relationships to the corresponding kinetic and thermophysical prop- ties of the fuels.

This book provides a concise introduction to pericyclic and photochemical reactions for organic synthesis. In the first part about pericyclic reactions, the author explains electrocyclic reactions, cycloaddition reactions, sigmatropic rearrangements, and group transfer reactions. The second part on photochemistry is dedicated to photochemical reactions of a variety of compound classes, including alkenes, dienes, and polyenes, carbonyl compounds, and aromatic compounds. Additionally, photofragmentation reactions are described in a dedicated chapter. The last chapter gives an outlook on applications of photochemistry and natural photochemical phenomena. Both parts start with a comprehensive presentation of the general principles of the pericyclic and photochemical reactions. All chapters are rich in examples, which help illustrate the explained principles and establish ties to results and trends in recent research. Additionally, each chapter offers exercises for students, and solutions to the problems are provided in a separate appendix. This book nicely illustrates the utility of pericyclic and photochemical reactions and provides students and researchers with the tools to apply them routinely for an efficient synthesis of complex organic molecules. It will therefore appeal to advanced undergraduate students, graduate and postgraduate students, and even to practitioners and scientists in the field of organic synthesis. The rich examples and exercises will also make it a versatile tool for teachers and lecturers.

This book provides a powerful source to develop new, rapid and highly efficient materials for the application in various fields of oil and gas. It focuses on the synthesis, characterization and applications of various Nanomaterials, presenting the state-of-the-art in developments and innovations in nanocomposites. This book provides the complete practical and theoretical information about the synthesis of nanoparticles with potential use in the field of oil and gas.

Modern industry imposes ever increasing requirements upon tools and tool materials as to the provision for performance under the conditions of high cutting speeds and dynamic loads as well as under intensive thermal and chemical interactions with workpiece materials. The industry demands a higher productivity in combination with the accuracy of geometry and dimensions of workpieces and quality of working surfaces of the machined pieces. These requirements are best met by the tool superhard materials (diamond and diamond-like cubic boron nitride). Ceramics based on silicon carbide, aluminum and boron oxides as well as on titanium, silicon and aluminum nitrides offer promise as tool materials. Tungsten-containing cemented carbides are still considered as suitable tool materials. Hi- hardness and high strength composites based on the above materials fit all the requirements imposed by machining jobs when manufacturing elements of machinery, in particular those operating under the extreme conditions of high temperatures and loads. These elements are produced of difficult-- machine high-alloy steels, nickel refractory alloys, high-tech ceramics, materials with metallic and non-metallic coatings having improved wear resistance, as well as of special polymeric and glass-ceramic materials. Materials science at high pressure deals with the use of high-pressure techniques for the development and production of unique materials whose preparation at ambient pressure is impossible (e. g. , diamond, cubic boron nitride, etc. ) or of materials with properties exceeding those of materials produced at ambient pressure (e. g. , high-temperature superconductors).

Volumes are organized topically and provide a comprehensive discussion of developments in the respective field over the past 3-5 years. The series also discusses new discoveries and applications. Special volumes are dedicated to selected topics which focus on new biotechnological products and new processes for their synthesis and purification. In general, special volumes are edited by well-known guest editors. The series editor and publisher will however always be pleased to receive suggestions and supplementary information. Manuscripts are accepted in English.

This textbook presents in a unified manner the fundamentals of both continuous and discrete versions of the Fourier and Laplace transforms. These transforms play an important role in the analysis of all kinds of physical phenomena. As a link between the various applications of these transforms the authors use the theory of signals and systems, as well as the theory of ordinary and partial differential equations. The book is divided into four major parts: periodic functions and Fourier series, non-periodic functions and the Fourier integral, switched-on signals and the Laplace transform, and finally the discrete versions of these transforms, in particular the Discrete Fourier Transform together with its fast implementation, and the z-transform. This textbook is designed for self-study. It includes many worked examples, together with more than 120 exercises, and will be of great value to undergraduates and graduate students in applied mathematics, electrical engineering, physics and computer science.

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.

Details the use of advanced AFMs and addresses all types of functional AFMs First book to focus on application of AFM for energy research Enables readers to operate an AFM successfully and to understand the data obtained Covers new achievements in AFM instruments, including higher speed and resolution, automatic and deep learning AFM, and how AFM is being combined with other new methods like IR and Raman microscopy

Comprehensive manual embracing essentially all the classical and modern areas of chemical kinetics. Provides details of modern applications in chemistry, technology and biochemistry.
Special sections of the book treat subjects not covered sufficiently in other manuals, including: modern methods of experimental determination of rate constants of reactions including laser pico- and femtochemistry, magnetochemistry, and ESR; and descriptions of advanced theories of elementary chemical processes.
- Comprehensive manual covering practically all areas of chemical kinetics, both classical and modern.
- Adequate coverage given to topics not covered sufficiently by other works.
- Covers fundamentals and recent developments in homogeneous catalysis and its modeling from a chemical kinetics perspective.

The series Advances in Polymer Science presents critical reviews of the present and future trends in polymer and biopolymer science. It covers all areas of research in polymer and biopolymer science including chemistry, physical chemistry, physics, material science. The thematic volumes are addressed to scientists, whether at universities or in industry, who wish to keep abreast of the important advances in the covered topics. Advances in Polymer Science enjoys a longstanding tradition and good reputation in its community. Each volume is dedicated to a current topic, and each review critically surveys one aspect of that topic, to place it within the context of the volume. The volumes typically summarize the significant developments of the last 5 to 10 years and discuss them critically, presenting selected examples, explaining and illustrating the important principles, and bringing together many important references of primary literature. On that basis, future research directions in the area can be discussed. Advances in Polymer Science volumes thus are important references for every polymer scientist, as well as for other scientists interested in polymer science - as an introduction to a neighboring field, or as a compilation of detailed information for the specialist. Review articles for the individual volumes are invited by the volume editors. Single contributions can be specially commissioned. Readership: Polymer scientists, or scientists in related fields interested in polymer and biopolymer science, at universities or in industry, graduate students