Dalton's theory of the atom is generally considered to be what made the atom a scientifically fruitful concept in chemistry. To be sure, by Dalton's time the atom had already had a two-millenium history as a philosophical idea, and corpuscular thought had long been viable in natural philosophy (that is, in what we would today call physics).
Atoms in Chemistry will examine episodes in the evolution of the concept of the atom, particularly in chemistry, from Dalton's day to our own. It begins with an overview of scientific atomic theories from the 17th through 20th centuries that analyzes corpuscular theories of matter proposed or entertained by natural philosophers in the 17th century. Chapters will focus on philosophical and religious conceptions of matter, 19th-century organic structural theories, the debate surrounding the truth of the atomic-molecular theory, and physical evidence accumulated in the late 19th and early 20th centuries that suggested that atoms were actually real, even if they were not exactly as Dalton envisioned them. The final chapter of this book takes the reader beyond the atom itself to some of the places associated with the history of scientific atomism. As a whole, this volume will serve as a passport to important episodes from the more than 200-year history of atoms in chemistry.

Conjugated polymers have important technological applications, including solar cells and light emitting devices. 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 three key roles of electron-electron interactions, electron-nuclear coupling, and disorder in determining the character of the electronic states, and it relates these properties to experimental observations in real systems. A number of important optical and electronic processes in conjugated polymers are also described. The second edition has a more extended discussion of excitons in conjugated polymers. There is also a new chapter on the static and dynamical localization of excitons.

Primarily intended for postgraduate students and researchers in the fields of condensed matter science, chemical physics and material science, who plan to use the muon spin rotation, relaxation amd resonance (mSR) techniques, this book combines for the first time a detailed discussion of the physical information contained in the measured polarization functions with real-life examples taken from the literature.
It is divided in three main parts. The first part presents some typical results of the application of mSR and explains the basic principles involved. The second part is the core of this book. It presents a comprehensive discussion of the measured polarisation functions. In the third part we analyse in four chapters selected examples taken from the following fields: diffusion properties of muon and muonium, magnetism, superconductivity, and muonium centres in materials. The book is completed by an epilogue and eight appendices.

This is a textbook on the theory and calculation of molecular electromagnetic and spectroscopic properties designed for a one-semester course with lectures and exercise classes. The idea of the book is to provide thorough background knowledge for the calculation of electromagnetic and spectroscopic properties of molecules with modern quantum chemical software packages.
The book covers the derivation of the molecular Hamiltonian in the presence of electromagnetic fields, and of time-independent and time-dependent perturbation theory in the form of response theory. It defines many molecular properties and spectral parameters and gives an introduction to modern computational chemistry methods.

This introduction to quantum field theory (QFT) is written by a physical chemist for physical chemists, chemical physicists, and other non-physicists with knowledge of quantum theory but who want to explore ways in which they might use the power of QFT in their investigations. This book starts where many graduate courses in quantum theory that are offered to chemistry students leave off and first develops some of the necessary tools, such as Fock algebra, which is applied to solving the quantum oscillator problem. Then it is used to develop the theory of coherent states, time-dependent perturbation theory, and the treatment of bosons and fermions. With this background, the QFT of a perfect gas is derived and a connection to thermodynamics is demonstrated. Application to imperfect gases provides a new approach to modelling gas-liquid phase transitions. The book concludes with photons and their interaction with molecular ensembles, and brings us to full circle by deriving the blackbody radiation law, which started it all. The power of the QFT methodology and the breadth of its applications should fascinate the reader as it has the author.

This book provides a comprehensive study of the symmetry and geometry of crystals and molecules, starting from first principles. The pre-knowledge assumed is mathematics and physical science to about A-level; additional mathematical topics are discussed in appendices. It is copiously illustrated, including many stereoviews, with instructions both for stereoviewing and for constructing a stereoviewer. Problems for each chapter are provided, with fully worked tutorial solutions. A suite of associated computer programs has been devised and placed on-line, for assisting both the study of the text and the solutions of the problems. The programs are easily executed, and instructions are provided in the text and on the monitor screen. The applicability of symmetry in everyday life as well as in science is stressed. Point groups and space groups are first discussed and derived in a semi-analytical manner, and later by use of group theory. The basic principles of group theory are discussed, together with applications to symmetry, chemical bonding and aspects of vibrations of molecules and crystals. The book is addressed to those studying the physical sciences and meeting the subject for the first time, and it brings the reader to a level of appreciation for the definitive works produced by the International Union of Crystallography, such as the International Tables for X-ray Crystallography, Vol 1 (1965) and the International Tables for Crystallography, Vol A (2006).

This book is aimed at advanced undergraduates, graduate students and other researchers who possess an introductory background in materials physics and/or chemistry, and an interest in the physical and chemical properties of novel materials, especially transition metal oxides. New materials often exhibit novel phenomena of great fundamental and technological importance. Contributing authors review the structural, physical and chemical properties of notable 4d- and 5d-transition metal oxides discovered over the last 10 years. These materials exhibit extraordinary physical properties that differ significantly from those of the heavily studied 3d-transition metal oxides, mainly due to the relatively strong influence of the spin- orbit interaction and orbital order in 4d- and 5d materials. The immense growth in publications addressing the physical properties of these novel materials underlines the need to document recent advances and the current state of this field. This book includes overviews of the current experimental situation concerning these materials.

`Non-equilibrium Thermodynamics and Statistical Mechanics: Foundations and Applications' builds from basic principles to advanced techniques, and covers the major phenomena, methods, and results of time-dependent systems. It is a pedagogic introduction, a comprehensive reference manual, and an original research monograph. Uniquely, the book treats time-dependent systems by close analogy with their static counterparts, with most of the familiar results of equilibrium thermodynamics and statistical mechanics being generalized and applied to the non-equilibrium case. The book is notable for its unified treatment of thermodynamics, hydrodynamics, stochastic processes, and statistical mechanics, for its self-contained, coherent derivation of a variety of non-equilibrium theorems, and for its quantitative tests against experimental measurements and computer simulations. Systems that evolve in time are more common than static systems, and yet until recently they lacked any over-arching theory. 'Non-equilibrium Thermodynamics and Statistical Mechanics' is unique in its unified presentation of the theory of non-equilibrium systems, which has now reached the stage of quantitative experimental and computational verification. The novel perspective and deep understanding that this book brings offers the opportunity for new direction and growth in the study of time-dependent phenomena. 'Non-equilibrium Thermodynamics and Statistical Mechanics' is an invaluable reference manual for experts already working in the field. Research scientists from different disciplines will find the overview of time-dependent systems stimulating and thought-provoking. Lecturers in physics and chemistry will be excited by many fresh ideas and topics, insightful explanations, and new approaches. Graduate students will benefit from its lucid reasoning and its coherent approach, as well as from the chem12physof mathematical techniques, derivations, and computer algorithms.

This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions.
The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.

an integrated approach to electron transfer phenomena
This two-part stand-alone volume in the prestigious Advances in Chemical Physics series provides the most comprehensive overview of electron transfer science today. It draws on cutting-edge research from diverse areas of chemistry, physics, and biology-covering the most recent developments in the field, and pointing to important future trends. This initial volume includes:
* A historical perspective spanning five decades
* A review of concepts, problems, and ideas in current research
* Electron transfer in isolated molecules and in clusters
* General theory, including useful algorithms
* Spectra and electron transfer kinetics in bridged compounds
The second volume covers solvent control, ultrafast electron transfer and coherence effects, molecular electronics, electron transfer and chemistry, and biomolecules.
Electron transfer science has seen tremendous progress in recent years. Technological innovations, most notably the advent of femtosecond lasers, now permit the real-time investigation of intramolecular and intermolecular electron transfer processes on a time scale of nuclear motion. New scientific information abounds, illuminating the processes of energy acquisition, storage, and disposal in large molecules, clusters, condensed phase, and biophysical systems.
Electron Transfer: From Isolated Molecules to Biomolecules is the first book devoted to the exciting work being done in nonradiative electron transfer dynamics today. This two-part edited volume emphasizes the interdisciplinary nature of the field, bringing together the contributions of pioneers in chemistry, physics, and biology.Both theoretical and experimental topics are featured. The authors describe modern approaches to the exploration of different systems, including supersonic beam techniques, femtosecond laser spectroscopy, chemical syntheses, and methods in genetic and chemical engineering. They examine applications in such areas as supersonic jets, solvents, electrodes, semi- conductors, respiratory and enzymatic protein systems, photosynthesis, and more. They also relate electron transfer and radiationless transitions theory to pertinent physical phenomena, and provide a conceptual framework for the different processes.
Complete with over two hundred illustrations, Part One reviews developments in the field since its inception fifty years ago, and discusses electron transfer phenomena in both isolated molecules and in clusters. It outlines the general theory, exploring areas of the control of kinetics, structure-function relationships, fluctuations, coherence, and coupling to solvents with complex spectral density in different types of electron transfer processes.
Timely, comprehensive, and authoritative, Electron Transfer: From Isolated Molecules to Biomolecules is an essential resource for physical chemists, molecular physicists, and researchers working in nonradiative dynamics today.

an integrated approach to electron transfer phenomena
This two-part stand-alone volume in the prestigious Advances in Chemical Physics series provides the most comprehensive overview of electron transfer science today. It draws on cutting-edge research from diverse areas of chemistry, physics, and biology-covering the most recent developments in the field, and pointing to important future trends. This second volume offers the following sections:
* Solvent control, including ultrafast solvation dynamics and related topics
* Ultrafast electron transfer and coherence effects
* Molecular electronics
* Electron transfer and exciplex chemistry
* Biomolecules-from electron transfer tubes to kinetics in a DNA environment
Part One addresses the historical perspective, electron transfer phenomena in isolated molecules and clusters, general theory, and electron transfer kinetics in bridged compounds.
Electron transfer science has seen tremendous progress in recent years. Technological innovations, most notably the advent of femtosecond lasers, now permit the real-time investigation of intramolecular and intermolecular electron transfer processes on a time scale of nuclear motion. New scientific information abounds, illuminating the processes of energy acquisition, storage, and disposal in large molecules, clusters, condensed phase, and biophysical systems.
Electron Transfer: From Isolated Molecules to Biomolecules is the first book devoted to the exciting work being done in nonradiative electron transfer dynamics today. This two-part edited volume emphasizes the interdisciplinary nature of the field, bringing together the contributions of pioneers inchemistry, physics, and biology. Both theoretical and experimental topics are featured. The authors describe modern approaches to the exploration of different systems, including supersonic beam techniques, femtosecond laser spectroscopy, chemical syntheses, and methods in genetic and chemical engineering. They examine applications in such areas as supersonic jets, solvents, electrodes, semi- conductors, respiratory and enzymatic protein systems, photosynthesis, and more. They also relate electron transfer and radiationless transitions theory to pertinent physical phenomena, and provide a conceptual framework for the different processes.
Complete with over two hundred illustrations, Part Two opens with solvent control issues, including electron transfer reactions and ultrafast solvation dynamics. Other topics include ultrafast electron transfer and coherence effects, molecular electronics, and electron transfer in exciplex chemistry. This volume concludes with a section on biomolecules-from electron transfer tubes to experimental electron transfer and transport in DNA.
Timely, comprehensive, and authoritative, Electron Transfer: From Isolated Molecules to Biomolecules is an essential resource for physical chemists, molecular physicists, and researchers working in nonradiative dynamics today.

This book describes the physical and chemical effects of radiation interaction with matter. Beginning with the physical basis for the absorption of charged particle radiations, Fundamentals of Radiation Chemistry provides a systematic account of the formation of products, including the nature and properties of intermediate species. Developed from first principles, the coverage of fundamentals and applications will appeal to an interdisciplinary audience of radiation physicists and radiation biologists. Only an undergraduate background in chemistry and physics is assumed as a prerequisite for the understanding of applications in research and industry.
Key Features
* Provides a working knowledge of radiation effects for students and non-experts
* Stresses the role of the electron both as a radiation and as a reactant species
* Contains clear diagrams of track models
* Includes a chapter on applications
* Written by an expert with more than thirty years of experience in a premiere research laboratory
* Culled from the author's painstaking research of journals and other publications over several decades

Silicon, the basic material for a multibillion-dollar industry, is the most widely researched and applied semiconductor, and its surfaces are the most thoroughly studied of all semiconductor surfaces. Silicon Surfaces and Formation of Interfaces may be used as an introduction to graduate-level physics and chemical physics. Moreover, it gives a specialized and comprehensive description of the most common faces of silicon crystals as well as their interaction with adsorbates and overlayers. This knowledge is presented in a systematic and easy-to-follow way. Discussion of each system is preceded by a brief overview which categorizes the features and physical mechanisms before the details are presented. The literature is easily available, and the references am numerous and organized in tables, allowing a search without the need to browse through the text.

Though this volume focuses on a scientific understanding of physics on the atomistic and mesoscopic levels, it also highlights existing and potential links between basic research in surface science and applications in the silicon industry. It will be valuable to anyone writing a paper, thesis, or proposal in the field of silicon surfaces.

The first unified treatment of experimental and theoretical advances in low-temperature chemistry Chemical Dynamics at Low Temperatures is a landmark publication. For the first time, the cumulative results of twenty years of experimental and theoretical research into low-temperature chemistry have been collected and presented in a unified treatment. The result is a text/reference that both offers an overview of the subject and contains sufficient detail to guide practicing researchers toward fertile ground for future research. Topics covered include:
* Developmental history
* Formulation of general problems and the main approximations used to solve them
* Specific features of tunneling chemical dynamics
* One-dimensional tunneling in the path integral formalism
* Special problems of two- and multidimensional tunneling
* An extended presentation of pertinent experimental results

Providing the chemical physics field with a forum for critical, authoritative evaluations in every area of the discipline, the latest volume of Advances in Chemical Physics continues to provide significant, up-to-date chapters written by internationally recognized researchers.
This volume is essentially devoted to helping the reader obtain general information about a wide variety of topics in chemical physics. Advances in Chemical Physics, Volume 114 includes chapters addressing vibrational energy flow, discrete variable representations and their utilization, the unified theory of photochemical charge separation, and the association, dissociation, acceleration, and suppression of reactions by laser pulses.

Volume 37 is concerned with the use and role of modelling in chemical kinetics and seeks to show the interplay of theory or simulation with experiment in a diversity of physico-chemical areas in which kinetics measurements provide significant physical insight. Areas of application covered within the volume include electro- and interfacial chemistry, physiology, biochemistry, solid state chemistry and chemical engineering.
A leading contributor to this general area has been Professor W. John Albery, FRS, to whom the contributors and editors dedicate this book.

Over the course of nearly half a century, Sam Edwards has led the field of condensed matter physics into new directions, ranging from the electronic and statistical properties of disordered materials to the mechanical properties of granular materials. Along the way, he has provided seminal contributions to fluid mechanics, polymer science, surface science and statistical mechanics. This volume celebrates the immense scope of his influence by presenting a collection of original articles by recognized leaders in theoretical physics, including two Nobel Laureates and a Fields Medalist, which describe the genesis, evolution and future prospects of the various sub-fields of condensed matter theory, along with reprints of a selection of Edwards' seminal papers that helped give birth to the subject. 'Stealing the Gold', Edwards' favourite caricature of the relationship between theoretical physicists and Nature, will be of singular interest to graduate students looking for an overview of some of the most exciting areas of theoretical physics, as well as to researchers in condensed matter physics looking for a comprehensive, broad and uniquely incisive snapshot of their subject at the dawn of the 21st century.

The theory of intermolecular forces has advanced very greatly in recent years. It has become possible to carry out accurate calculations of intermolecular forces for molecules of useful size, and to apply the results to important practical applications such as understanding protein structure and function, and predicting the structures of molecular crystals. The Theory of Intermolecular Forces sets out the mathematical techniques that are needed to describe and calculate intermolecular interactions and to handle the more elaborate mathematical models. It describes the methods that are used to calculate them, including recent developments in the use of density functional theory and symmetry-adapted perturbation theory. The use of higher-rank multipole moments to describe electrostatic interactions is explained in both Cartesian and spherical tensor formalism, and methods that avoid the multipole expansion are also discussed. Modern ab initio perturbation theory methods for the calculation of intermolecular interactions are discussed in detail, and methods for calculating properties of molecular clusters and condensed matter for comparison with experiment are surveyed.

This volume contains the collected works of the eminent chemist and physicist Lars Onsager, one of the most influential scientists of the 20th Century. The volume includes Onsager's previously unpublished PhD thesis, a biography by H C Longuet-Higgins and M E Fisher, an autobiographical commentary, selected photographs, and a list of Onsager discussion remarks in print. Onsager's scientific achievements were characterized by deep insights into the natural sciences. His two best-known accomplishments are his reciprocal relations for irreversible processes, for which he received the 1968 Nobel Prize in Chemistry, and his explicit solution of the two-dimensional Ising model, a mathematical tour de force that created a sensation when it appeared. In addition, he made significant theoretical contributions to other fields, including electrolytes, colloids, superconductivity, turbulence, ice, electrons in metals, and dielectrics. In this volume, Onsager's contributions are divided into the following fields: irreversible processes; the Ising model; electrolytes; colloids; helium II and vortex quantization; off-diagonal long-range order and flux quantization; electrons in metal; turbulence; ion recombination; fluctuation theory; dielectrics; ice and water; biology; Mathieu functions. The different fields are evaluated by leading experts. The commentators are P W Anderson, R Askey, A Chorin, C Domb, R J Donnelly, W Ebeling, J-C Justice, H N W Lekkerkerker, P Mazur, H P McKean, J F Nagle, T Odijk, A B Pippard, G Stell, G H Weiss, and C N Yang.

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 summarizes the basic physics of graphite and newly discovered phenomena in this material. The book contains the knowledge needed to understand novel properties of functionalized graphite demonstrating the occurrence of remarkable phenomena in disordered graphite and graphite-based heterostructures. It also discusses applications of thin graphitic samples in future electronics. Graphite consists of a stack of nearly decoupled two-dimensional graphene planes. Because of the low dimensionality and the presence of Dirac fermions, much of graphite physics resembles that of graphene. On the other hand, the multi-layered nature of the graphite structure together with structural and/or chemical disorder are responsible for phenomena that are not observed yet in graphene, such as ferromagnetic order and superconductivity. Each chapter was written by one or more experts in the field whose contributions were relevant in the (re)discovery of (un)known phenomena in graphite. The book is intended as reference for beginners and experts in the field, introducing them to many aspects of the new physics of graphite, with a fresh overview of recently found phenomena and the theoretical frames to understand them.

The Spectroscopy of H₃⁺ (I. McNab).

Supercooled Liquids (U. Mohanty).

Ternary Systems Containing Surfactants (M. Laradji, et al.).

Colored Noise in Dynamical Systems (P. Hänggi & P. Jung).

Formulation of Oscillatory Reaction Mechanisms by Deduction from Experiments (J. Stemwedel, et al.).

Indexes.

Kinetic Theory of granular Gases provides an introduction to the rapidly developing theory of dissipative gas dynamics as it has been developed mainly during the past decade. The book is aimed at readers from the advanced undergraduate level onwards and leads up to the present state of research. The text is self-contained, in the sense that no mathematical or physical knowledge is required that goes beyond standard undergraduate physics courses. The material is adequate for a one-semester course and contains chapter summaries as well as exercises with detailed solutions. Special emphasis is put on a microscopically consistent description of pairwise particle collisions which leads to an impact-velocity dependent coefficient of restitution. The description of the many-particle system, based on the Boltzmann equation, starts with the derivation of the velocity distribution function, followed by the investigation of self-diffusion and Brownian motion. Using hydrodynamical methods, transport processes and self-organized structure formulation are studies. An appendix gives a brief introduction to event-driven molecular dynamics. A second appendix describes a novel mathematical technique for the derivation of the kinetic properties which allows for the application of computer algebra. The book is accompanied by a web page where the molecular dynamics program as well as the computer-algebra programs are provided.