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.
"

"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.

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.

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).

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.

This book presents selected peer-reviewed contributions from the 2019 International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2019 (Hanoi, Vietnam, 7-10 November, 2019), divided into four scientific themes: processing techniques, physics, mechanics, and applications of advanced materials. The book describes a broad spectrum of promising nanostructures, crystals, materials and composites with special properties. It presents nanotechnology approaches, modern environmentally friendly techniques and physical-chemical and mechanical studies of the structural-sensitive and physical-mechanical properties of materials. The obtained results are based on new achievements in material sciences and computational approaches, methods and algorithms (in particular, finite-element and finite-difference modeling) applied to the solution of different technological, mechanical and physical problems. The obtained results have a significant interest for theory, modeling and test of advanced materials. Other results are devoted to promising devices demonstrating high accuracy, longevity and new opportunities to work effectively under critical temperatures and high pressures, in aggressive media, etc. These devices demonstrate improved comparative characteristics, caused by developed materials and composites, allowing investigation of physio-mechanical processes and phenomena based on scientific and technological progress.

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.

Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued.

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.

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.

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 researchers in the fields of organic chemistry, organometallic chemistry and homogeneous catalysis with an overview of significant recent developments in the area of metal-ligand cooperativity, with a focus on pincer architectures. The various contributions highlight the widespread impact of M-L co-operativity phenomena on modern organometallic chemistry and catalyst development. The development of efficient and selective catalytic transformations relies on the understanding and fine control of the various elementary reactions that constitutes a catalytic cycle. Co-operative ligands, which actively participate in bond making and bond breaking together to the metal they support, open up new avenues in this area. In particular, buttressing a weak or reactive metal-ligand bond by flanking coordinating arms in a pincer ligand design is proving a versatile strategy to access robust metal complexes that exhibit unusual and selective reactivity patterns.

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 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.

Recognized experts present incisive analyses of both fundamental and applied problems in this continuation of a highly acclaimed series. Topics in Number 35 include: Impedance spectroscopy with specific applications to electrode processes involving hydrogen; Fundamentals and contemporary applications of electroless metal deposition; The development of computational electrochemistry and its application to electrochemical kinetics; Analysis of electrolyte solutions at high concentrations; Applications of the Born theory to solvent polarization by ions and its extensions to treatment of kinetics of ionic reactions. GBP/LISTGBP

The text Modern Electrochemistry (authored by J. O'M. Bockris and A. K. N. Reddy and published by Plenum Press in 1970) was written between 1967 and 1969. The concept for it arose in 1962 in the Energy Conversion Center at the University of Pennsylvania, and it was intended to act as a base for interdisciplinary students and mature scientists hemists, physicists, biologists, metallurgists, and engineers-who wanted to know about electrochemical energy conversion and storage. In writing the book, the stress, therefore, was placed above all on lucidity in teaching physical electrochemistry from the beginning. Although this fundamentally undergraduate text continues to find purchasers 20 years after its birth, it has long been clear that a modernized edition should be written, and the plans to do so were the origin of the present book. However, if a new Bockris and Reddy was to be prepared and include the advances of the last 20 years, with the same degree of lucidity as characterized the first one, the depth of the development would have to be well short of that needed by professional electrochemists.

The subject of dioxygen activation and homogeneous catalytic oxidation by metal complexes has been in the focus of attention over the last 20 years. The widespread interest is illustrated by its recurring presence among the sessions and subject areas of important international conferences on various aspects of bioinorganic and coordination chemistry as well as catalysis. The most prominent examples are ICCC, ICBIC, EUROBIC, ISHC, and of course the ADHOC series of meetings focusing on the subject itself. Similarly, the number of original and review papers devoted to various aspects of dioxygen activation are on the rise. This trend is due obviously to the relevance of catalytic oxidation to biological processes such as dioxygen transport, and the action of oxygenase and oxidase enzymes related to metabolism. The structural and functional modeling of metalloenzymes, particularly of those containing iron and copper, by means of low-molecular complexes of iron, copper, ruthenium, cobalt, manganese, etc., have provided a wealth of indirect information helping to understand how the active centers of metalloenzymes may operate. The knowledge gained from the study of metalloenzyme models is also applicable in the design of transition metal complexes as catalytsts for specific reactions. This approach has come to be known as biomimetic or bioinspired catalysis and continues to be a fruitful and expanding area of research.

Since 1948, this Series has filled the gap between the papers that report and the textbooks that teach in the diverse areas of catalysis research. The editors of and contributors to Advances in Catalysis are dedicated to recording progress in this area. Each volume of Advances in Catalysis contains articles covering a subject of broad interest.

This handbook is the only up-to-date, A to Z compilation of commercial and research zeolites. The volume presents complete patent-researched reference information on structural data, synthesis parameters, and characteristic properties. For each known zeolite there is an entry on all organics which crystallize a given structure, physical data, and applications. Data is presented in tabular or graphical form with minimal text, and a cross-referenced literature review is provided.

Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.

This volume presents the physiological and biochemical aspects of storage carbohydrates, or starch granules, in plants. This up-to-date and thorough resource carefully integrates fundamental knowledge with the most recent information on the starch granule. It discusses the chemistry of the starch granule and the biochemistry, molecular biology, plant physiology, and genetics of plant starch synthesis. The books also describes the implications of these studies for theseed, biotechnology, and modified starch industries.
Key Features
* Written for a broad readership
* Emphasizes the recent findings on the properties of starch biosynthetic enzymes and on studies describing their localization
* Details the implications these studies have on the seed, biotechnology, and modified starch industries
* Includes numerous references to the original literature
* Introduces the reader to the most important individuals and discoveries in the field

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