The latest edition of the leading forum in chemical physics

Edited by Nobel Prize winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. Volume 125 covers a wide range of subjects, with significant, up-to-date chapters by internationally recognized researchers. The editors collect innovative papers on "Finite Size Scaling for Atomic and Molecular Systems," "Control of Quantum Dynamics by Laser Pulses–Adiabatic Floquet Theory," "Recent Advances in the Theory of Vibration-Rotation Hamiltonians," and several other related topics. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field.

Used in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. Density Functional Methods in Chemistry and Materials Science reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.

Scattering theory provides a framework for understanding the scattering of waves and particles. This book presents a simple physical picture of diffractive nuclear scattering in terms of semi-classical trajectories, illustrated throughout with examples and case studies. Trajectories in a complex impact parameter plane are discussed, and it stresses the importance of the analytical properties of the phase shift function in this complex impact plane in the asymptotic limit. Several new rainbow phenomena are also discussed and illustrated. Written by Nobel Prize winner Roy J. Glauber, and Per Osland, an expert in the field of particle physics, the book illustrates the transition from quantum to classical scattering, and provides a valuable resource for researchers using scattering theory in nuclear, particle, atomic and molecular physics.

These sixteen fascinating essays investigate how political, economic and material changes in the sixteenth and seventeenth century Europe also transformed the perception of nature, ideas about science, art and technology. Topics include:
* the Dutch tulip-mania of 1637
* alchemy and commercial exchange in the Holy Roman Empire
* the role of merchants in the origins of the Wunderkammer
* and Spanish sea charts and territorial claims.

Presenting the quantum mechanical theory of pressure broadening and its application in atmospheric science, this is a unique treatment of the topic and a useful resource for researchers and professionals alike. Rayer proceeds from molecular processes to broad scale atmospheric physics to bring together both sides of the problem of remote sensing. Explanations of the relationship between a series of increasingly general theoretical papers are provided and all key expressions are fully derived to provide a firm understanding of assumptions made as the subject evolved. This book will help the atmospheric physicist to cross into the quantum world and appreciate the more theoretical aspects of line shape and its importance to their own work.

Winner of a 2005 CHOICE Outstanding Academic Book Award Molecular symmetry is an easily applied tool for understanding and predicting many of the properties of molecules. Traditionally, students are taught this subject using point groups derived from the equilibrium geometry of the molecule. Fundamentals of Molecular Symmetry shows how to set up symmetry groups for molecules using the more general idea of energy invariance. It is no more difficult than using molecular geometry and one obtains molecular symmetry groups. The book provides an introductory description of molecular spectroscopy and quantum mechanics as the foundation for understanding how molecular symmetry is defined and used. The approach taken gives a balanced account of using both point groups and molecular symmetry groups. Usually the point group is only useful for isolated, nonrotating molecules, executing small amplitude vibrations, with no tunneling, in isolated electronic states. However, for the chemical physicist or physical chemist who wishes to go beyond these limitations, the molecular symmetry group is almost always required.

Volume 3 of the 5-volume Quantum Nanochemistry presents the chemical reactivity throughout the molecular structure in general and chemical bonding in particular by introducing the bondons as the quantum bosonic particles of the chemical field, localization, from Huckel to Density Functional expositions, especially in relation to how chemical principles of electronegativity and chemical hardness decide the global chemical reactivity and interaction. The volume presents the fundamental and advanced concepts, principles, and models as well as their first and novel combinations and applications in quantum (physical) chemical theory of bonding, molecular reactivity, and aromaticity.

This book covers a selection of recent research studies and new developments in physics and chemistry in micro and nanoscale materials. It brings together research contributions from eminent experts in the field from both academic and industry, providing the latest developments in advanced materials chemical domains.

Multidimensional Lithium-Ion Battery Status Monitoring focuses on equivalent circuit modeling, parameter identification, and state estimation in lithium-ion battery power applications. It explores the requirements of high-power lithium-ion batteries for new energy vehicles and systematically describes the key technologies in core state estimation based on battery equivalent modeling and parameter identification methods of lithium-ion batteries, providing a technical reference for the design and application of power lithium-ion battery management systems. Reviews Li-ion battery characteristics and applications. Covers battery equivalent modeling, including electrical circuit modeling and parameter identification theory Discusses battery state estimation methods, including state of charge estimation, state of energy prediction, state of power evaluation, state of health estimation, and cycle life estimation Introduces equivalent modeling and state estimation algorithms that can be applied to new energy measurement and control in large-scale energy storage Includes a large number of examples and case studies This book has been developed as a reference for researchers and advanced students in energy and electrical engineering.

The 'Advances in Chemical Physics' series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This special volume focuses on atoms and photos near meso- and nanobodies, an important area of nontechnology.

Nanostructured oxide materials - ultra-thin films, nanoparticles and other nanometer-scale objects - play prominent roles in many aspects of our every-day life, in nature and in technological applications, among which is the all-oxide electronics of tomorrow. Due to their reduced dimensions and dimensionality, they strongly interact with their environment: gaseous atmosphere, water or support. Their novel physical and chemical properties are the subject of this book, from both a fundamental and an applied perspective. Oxide Thin Films and Nanostructures reviews and illustrates the various methodologies for their growth, fabrication, experimental and theoretical characterization. The role of key parameters such as film thickness, nanoparticle size and support interactions in driving their fundamental properties is underlined. At the ultimate thickness limit, two-dimensional oxide materials are generated, whose functionalities and potential applications are described. The emerging field of cation mixing is mentioned, which opens new avenues for engineering many oxide properties, as witnessed by natural oxide nanomaterials such as clay minerals, which, beyond their role at the Earth's surface, are now widely used in a whole range of human activities. Oxide nanomaterials are involved in many interdisciplinary fields of advanced nanotechnologies. Catalysis, photocatalysis, solar energy materials, fuel cells, corrosion protection, and biotechnological applications are amongst the areas where they are making an impact. The book outlines prototypical examples. A cautious glimpse into future developments of scientific activity is finally ventured to round off the presentation.

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a self-contained review of ground-state DFT, followed by a detailed and pedagogical treatment of the formal framework of TDDFT. It is explained how excitation energies can be calculated from linear-response TDDFT. Among the more advanced topics are time-dependent current-density-functional theory, orbital functionals, and many-body theory. Many applications are discussed, including molecular excitations, ultrafast and strong-field phenomena, excitons in solids, van der Waals interactions, nanoscale transport, and molecular dynamics.

This book is a reissue of a classic Oxford text, and provides a comprehensive treatment of electron paramagnetic resonance of ions of the transition groups. The emphasis is on basic principles, with numerous references to publications containing further experimental results and more detailed developments of the theory. An introductory survey gives a general understanding, and a general survey presents such topics as the classical and quantum resonance equations, the spin-Hamiltonian, Endor, spin-spin and spin-lattice interactions, together with an outline of the known behaviour of ions of each of the five transition groups, at the experimentalist's level. Finally a theoretical survey, using group theory and symmetry properties, discusses the fundamentals of the theory of paramagnetism.

Neutron Protein Crystallography is one of the first books dedicated to the emerging field of neutron protein crystallography (NPC). The text covers all of the practical aspects of NPC, from the basic background of neutron scattering and diffraction, to the technical details of neutron facilities, growth of high-quality crystals, and data analysis. The final chapter is devoted to providing many examples of using NPC to investigate a wide range of different proteins. It demonstrates how NPC can explore hydrogen bonds, protonation and deprotonation of amino acid residues, hydration structures, and hydrogen-to-deuterium exchange ratios.
To avoid redundancy with other textbooks on X-ray protein crystallography (XPC), this book assumes a familiarity with the basics of XPC and strives to highlight and explain the differences between XPC and NPC. It is therefore especially useful for X-ray protein crystallographers who are eager to have a sound, scientific basis for judging if NPC is the right technique for furthering their experimental programs.

Conjugated polymers have important technological applications, including solar cells and light emitting displays. They are also active components in many important biological processes. In recent years there have been significant advances in our understanding of these systems, owing to both improved experimental measurements and the development of advanced computational techniques. The aim of this book is to describe and explain the electronic and optical properties of conjugated polymers. It focuses on the character and energetic ordering of the electronic states and relates these properties to experimental observations in real systems. A number of important optical and electronic processes in conjugated polymers are also described.

Brownian motion - the incessant motion of small particles suspended in a fluid - is an important topic in statistical physics and physical chemistry. This book studies its origin in molecular scale fluctuations, its description in terms of random process theory and also in terms of statistical mechanics. A number of new applications of these descriptions to physical and chemical processes, as well as statistical mechanical derivations and the mathematical background are discussed in detail. Graduate students, lecturers, and researchers in statistical physics and physical chemistry will find this an interesting and useful reference work.

This prestigious series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 112 continues to report on recent advances through significant, up-to-date chapters by internationally recognized researchers.

The structural mechanics of proteins that fold into functional shapes, polymers that aggregate and form clusters, and organic macromolecules that bind to inorganic matter can only be understood through statistical physics and thermodynamics. This book reviews the statistical mechanics concepts and tools necessary for the study of structure formation processes in macromolecular systems that are essentially influenced by finite-size and surface effects. Readers are introduced to molecular modeling approaches, advanced Monte Carlo simulation techniques, and systematic statistical analyses of numerical data. Applications to folding, aggregation, and substrate adsorption processes of polymers and proteins are discussed in great detail. Particular emphasis is placed on the reduction of complexity by coarse-grained modeling, which allows for the efficient, systematic investigation of structural phases and transitions. Providing insight into modern research at this interface between physics, chemistry, biology, and nanotechnology, this book is an excellent reference for graduate students and researchers.

This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.

Ordinary foams such as the head of a glass of beer and more exotic ones such as solid metallic foams, raise many questions for the physicist and have attracted a substantial research community in recent years. The book describes the results of extensive experiments , computer simulations and theories in an authoritative yet formal style, making ample use of illustrations and photographs.

Magnetic resonance is a field that has expanded to a range of disciplines and applications, both in basic research and in its applications, and polarized targets have played an important role in this growth. This volume covers the range of disciplines required for understanding polarized targets, focusing in particular on the theoretical and technical developments made in dynamic nuclear polarization (DNP), NMR polarization measurement, high-power refrigeration, and magnet technology. Beyond particle and nuclear physics experiments, dynamically polarized nuclei have been used for experiments involving structural studies of biomolecules by neutron scattering and by NMR spectroscopy. Emerging applications in MRI are also benefiting from the sensitivity and contrast enhancements made possible by DNP or other hyperpolarization techniques. Topics are introduced theoretically using language and terminology suitable for scientists and advanced students from a range of disciplines, making this an accessible resource to this interdisciplinary field.

This comprehensive and systematic text provides the polymer scientist and technologist with a firm grounding in the principles underlying the wide applications of block copolymers. The first text of its kind for over ten years, this informative book is essential to the polymer chemistry, physics and materials science researcher in industry and academia, and postgraduates in related fields.

The primer is intended to provide a good introduction for chemistry, physics and material science undergraduates to the science of surfaces. It incorporates both chemical thermodynamics and modern spectroscopic methods of analysing surfaces, and shows via worked examples and problems in the final chapter, how the physico-chemical concepts developed in earlier chapters may be applied in elucidating surface structure, reactivity and composition.

This book provides a comprehensive survey of modern molecular astrophysics. It includes an introduction to molecular spectroscopy and then addresses the main areas of current molecular astrophysics, including galaxy formation, star forming regions, mass loss from young as well as highly evolved stars and supernovae, starburst galaxies plus the tori and discs near the central engines of active galactic nuclei. All chapters have been written by invited authors who are acknowledged experts in their fields. The thorough editorial process has ensured a uniformly high standard of exposition and a coherent style. The book is unique in giving a detailed view of its wide-ranging subject. It will provide the standard introduction for research students in molecular astrophysics. The book will be read by research astronomers and astrophysicists who wish to broaden the basis of their knowledge or are moving their activities into this burgeoning field. It will enable chemists to learn the astrophysics most related to chemistry as well as instruct physicists about the molecular processes most important in astronomy.

Advances in Chemical Physics, Volume 127 covers recent advances at the cutting edge of research relative to chemical physics. The series, Advances in Chemical Physics, provides a forum for critical, authoritative evaluations of advances in every area of the discipline.