Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations.

This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

This book surveys state-of-the-art research on and developments in lithium-ion batteries for hybrid and electric vehicles. It summarizes their features in terms of performance, cost, service life, management, charging facilities, and safety. Vehicle electrification is now commonly accepted as a means of reducing fossil-fuels consumption and air pollution. At present, every electric vehicle on the road is powered by a lithium-ion battery. Currently, batteries based on lithium-ion technology are ranked first in terms of performance, reliability and safety. Though other systems, e.g., metal-air, lithium-sulphur, solid state, and aluminium-ion, are now being investigated, the lithium-ion system is likely to dominate for at least the next decade - which is why several manufacturers, e.g., Toyota, Nissan and Tesla, are chiefly focusing on this technology. Providing comprehensive information on lithium-ion batteries, the book includes contributions by the world's leading experts on Li-ion batteries and vehicles.

This book highlights the latest advances and outlines future trends in aqueous solvation studies from the perspective of hydrogen bond transition by charge injection, which reconciles the solvation dynamics, molecular nonbond interactions, and the extraordinary functionalities of various solutes on the solution bond network and properties. Focus is given on ionic and dipolar electrostatic polarization, O:H nonbond interaction, anti-HB and super-HB repulsion, and solute-solute interactions. Its target audience includes researchers, scientists, and engineers in chemistry, physics, surface and interface science, materials science and engineering.

This book presents a comprehensive survey about conducting polymers and their hybrids with different materials. It highlights the topics pertinent to research and development in academia and in the industry. The book thus discusses the preparation and characterization of these materials, as well as materials properties and their processing. The current challenges in the field are addressed, and an outline on new and even futuristic approaches is given. "Conducting Polymer Hybrids" is concerned with a fascinating class of materials with the promise for wide-ranging applications, including energy generation and storage, supercapacitors, electronics, display technologies, sensing, environmental and biomedical applications. The book covers a large variety of systems: one-, two-, and three-dimenstional composites and hybrids, mixed at micro- and nanolevel.

Friction force microscopy is an important analytical tool in the field of tribology on the nanometer-scale. The contact area between the probing tip and the sample is reduced to some square nanometers, corresponding to the ideal of a single asperity contact. Traditional concepts, such as friction coefficients, adhesion and elasticity and stick-slip are re-examined with this novel technique. New concepts based upon classical and quantum mechanics are investigated.

The series Topics in Heterocyclic Chemistry presents critical reviews on present and future trends in the research of heterocyclic compounds. Overall the scope is to cover topics dealing with all areas within heterocyclic chemistry, both experimental and theoretical, of interest to the general heterocyclic chemistry community. The series consists of topic related volumes edited by renowned editors with contributions of experts in the field. All chapters from Topics in Heterocyclic Chemistry are published Online First with an individual DOI. In references, Topics in Heterocyclic Chemistry is abbreviated as Top Heterocycl Chem and cited as a journal.

Biomedical Applications of Magnetic Particles discusses fundamental magnetic nanoparticle physics and chemistry and explores important biomedical applications and future challenges. The first section presents the fundamentals of the field by explaining the theory of magnetism, describing techniques to synthesize magnetic particles, detailing methods to characterize magnetic particles, and quantitatively describing the applied magnetic forces, torques, and the resultant particle motions. The second section describes the wide range of biomedical applications, including chemical sensors, cellular actuators, drug delivery, magnetic hyperthermia, magnetic resonance imaging contrast enhancement, and toxicity. Additional key features include: Covers both introduction to physics and characterization of magnetic nanoparticles and the state of the art in biomedical applications Authoritative reference for scientists and engineers for all new or old to the field Describes how the size of magnetic nanoparticles affects their magnetic properties, colloidal properties, and biological properties. Written by a team of internationally respected experts, this book provides an up-to-date authoritative reference for scientists and engineers.

Volume 5 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd A Valuable Resource for Novices and Practitioners Alike, This Series Features Detailed Treatments of the Latest Advances in Computational Methods for Organic, Pharmaceutical, Physical, and Biological Chemistry. Balancing Academic and Industrial Interests, Volume 5 Presents Tutorials on Post-Hartree-Fock Methods, Electron Population Analysis, Brownian Dynamics, Lipid Simulations, Distance Geometry in Molecular Modeling, and Computer-Aided Drug Design. A History Traces the Field's Growth and Relationship to Funding Agencies. An Enlarged Compendium of Software Serves As a Valuable Buyer's guide. -From Reviews of the Series Many of the Articles are Indeed Accessible to any Interested Nonspecialist, Even Without Theoretical Background. Journal of the American Chemical Society This Book Serves Beginners as Well as Experts Looking for New Perspectives in the Field and is Highly Recommended. Journal of Molecular Graphics

The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.

Rasmus Brogaard's thesis digs into the fundamental issue of how the shape of a molecule relates to its photochemical reactivity. This relation is drastically different from that of ground-state chemistry, since lifetimes of excited states are often comparable to or even shorter than the time scales of conformational changes. Combining theoretical and experimental efforts in femto-second time-resolved photoionization Rasmus Brogaard finds that a requirement for an efficient photochemical reaction is the prearrangement of the constituents in a reactive conformation.
Furthermore, he is able to show that by exploiting a strong ionic interaction between two chromophores, a coherent molecular motion can be induced and probed in real-time. This way of using bichromophoric interactions provides a promising strategy for future research on conformational dynamics.

The science and technology relating to nanostructures continues to receive significant attention for its applications to various fields including microelectronics, nanophotonics, and biotechnology. This book describes the basic quantum mechanical principles underlining this fast developing field. From the fundamental principles of quantum mechanics to nanomaterial properties, from device physics to research and development of new systems, this title is aimed at undergraduates, graduates, postgraduates, and researchers.

This text contains a collection of lectures presented at the NATO ASI on "Frontiers of Chemical Dynamics" in Kemer, Turkey. Even though these articles include and sometimes emphasize the latest developments in corresponding research fields, they all share a common denominator, namely, they are intended as lectures for students at various levels as well as scientists entering a new field. It can, therefore, be used as a supplementary textbook for graduate courses on chemical dynamics. The various aspects of dynamical problems are discussed by experimentalists, theoreticians and those who carry out "numerical experiments", although it is not always easy to distinguish between theory and experiment. Most of the topics discussed offer different approaches to the same problem which will give an overall picture.

This book of general analytical chemistry - as opposed to instrumental analysis or separation methods - in aqueous solutions is focuses on fundamentals, which is an area too often overlooked in the literature. Explanations abound of the chemical and physical principles of different operations of chemical analysis in aqueous solutions. Once these principle are firmly established, numerous examples of applications are also given.

Urea-SCR Technology for deNOx After Treatment of Diesel Exhausts presents a complete overview of the selective catalytic reduction of NOx by ammonia/urea. The book starts with an illustration of the technology in the framework of the current context (legislation, market, system configurations), covers the fundamental aspects of the SCR process (catalysts, chemistry, mechanism, kinetics) and analyzes its application to useful topics such as modeling of full scale monolith catalysts, control aspects, ammonia injections systems and integration with other devices for combined removal of pollutants.

After his first book on the topic "Specific Intermolecular Interactions of Organic Compounds", Baev extends in this book the development of the thermodynamic theory of specific intermolecular interactions to a wider spectrum of nitrogenated and bioorganic compounds: amino alcohols, amino acids, peptides and urea derivatives. The fundamentals of an unconventional approach to the theory of H-bonding and specific interactions are formulated based on a concept of penta- coordinated carbon atoms. New types of hydrogen bonds and specific interactions are substantiated and on the basis of the developed methodology their energies are determined. The new concept of the extra stabilizing effect of isomeric methyl groups on the structure and stability of nitrogenated organic molecules and bioorganic compounds is introduced and the destabilization action on specific interactions is outlined.

The principal focus of this volume is to illustrate the level of accuracy currently achievable by "ab initio" quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiments. This focus is similar to the one taken in the book, "Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules", edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated "ab initio" study. This text is intended for researchers, teachers and students in chemistry and physics.

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant.
The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed.

This book helps advanced undergraduate, graduate and postdoctoral students in their daily work by offering them a compendium of numerical methods. The choice of methods pays significant attention to error estimates, stability and convergence issues as well as to the ways to optimize program execution speeds. Many examples are given throughout the chapters, and each chapter is followed by at least a handful of more comprehensive problems which may be dealt with, for example, on a weekly basis in a one- or two-semester course. In these end-of-chapter problems the physics background is pronounced, and the main text preceding them is intended as an introduction or as a later reference. Less stress is given to the explanation of individual algorithms. It is tried to induce in the reader an own independent thinking and a certain amount of scepticism and scrutiny instead of blindly following readily available commercial tools.

"Polymeric and Nanostructured Macromolecules" presents the recent advances made in the synthesis, characterization, and applications of polymeric macromolecules.

This book provides an excellent overview of the recent breakthroughs in the science of macromolecules, with an emphasis on nanostructured macromolecules and the perspectives that these versatile materials offer to different fields such as optoelectronics and biotechnology.

Advanced undergraduate, graduate students and researchers alike will find the topics concerning physical and chemical properties of advanced macromolecular materials of great interest.

This Springer Laboratory volume is a practical guide for scientists and students dealing with the measurement of mechanical properties of polymers at the nanoscale through AFM force-distance curves. In the first part of the book the reader will find a theoretical introduction about atomic force microscopy, focused on force-distance curves, and mechanical properties of polymers. The discussion of several practical issues concerning the acquisition and the interpretation of force-distance curves will help scientists starting to employ this technique. The second part of the book deals with the practical measurement of mechanical properties of polymers by means of AFM force-distance curves. Several "hands-on" examples are illustrated in a very detailed manner, with particular attention to the sample preparation, data analysis, and typical artefacts. This section gives a complete overview about the qualitative characterization and quantitative determination of the mechanical properties of homogeneous polymer samples, polymer brushes, polymer thin films, confined polymer samples, model blends and microstructured polymer blends through AFM force-distance curves. The book also introduces to new approaches and measurement techniques, like creep compliance and force modulation measurements, pointing out approximations, limitations and issues requiring further confirmation.

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant.

The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors.

The book provides a systematic view on flammability and a collection of solved engineering problems in the fields of dilution and purge, mine gas safety, clean burning safety and gas suppression modeling. For the first time, fundamental principles of energy conservation are used to develop theoretical flammability diagrams and are then explored to understand various safety-related mixing problems. This provides the basis for a fully-analytical solution to any flammability problem. Instead of the traditional view that flammability is a fundamental material property, here flammability is discovered to be a result of the explosibility of air and the ignitability of fuel, or a process property. By exploring the more fundamental concepts of explosibility and ignitability, the safety targets of dilution and purge can be better defined and utilized for guiding safe operations in process safety. This book provides various engineering approaches to mixture flammability, benefiting not only the safety students, but also field operators, as a useful resource for the safe handling of flammable gases and liquids. It will be useful to anyone who worries about the ignition potential of a flammable mixture.

There is an increasing need to find cost-effective and environmentally sound methods of converting natural resources into fuels, chemicals and energy; catalysts are pivotal to such processes. Catalysis highlights major developments in this area. Coverage of this Specialist Periodical Report includes all major areas of heterogeneous catalysis. n each volume, specific areas of current interest are reviewed. Examples of topics include experimental methods, acid/base catalysis, materials synthesis, environmental catalysis, and syngas conversion.

Despite the fact that chemical applications of ultrasound are now widely acknowledged, a detailed presentation of inorganic systems covering nano-particles, catalysis, aqueous chemistry of metallic solutions and their redox characteristics, both from a theoretical and experimental perspective has eluded researchers of this field.

"Theoretical and Experimental Sonochemistry Involving Inorganic Systems" fills this gap and presents a concise and thorough review of this fascinating area of Sonochemistry in a single volume.