Theoretical investigations of atoms and molecules interacting with pulsed or continuous wave lasers up to atomic field strengths on the order of 10 DEGREES16 W/cm are leading to an understanding of many challenging experimental discoveries. This book deals with the basics of femtosecond physics and goes up to the latest applications of new phenomena. The book presents an introduction to laser physics with mode-locking and pulsed laser operation. The solution of the time-dependent Schrodinger equation is discussed both analytically and numerically. The basis for the non-perturbative treatment of laser-matter interaction in the book is the numerical solution of the time-dependent Schrodinger equation. The light field is treated classically, and different possible gauges are discussed. Physical phenomena, ranging from Rabi-oscillations in two-level systems to the ionization of atoms, the generation of high harmonics, the ionization and dissociation of molecules as well as the control of chemical reactions are presented and discussed on a fundamental level. In this way the theoretical background for state of the art experiments with strong and short laser pulses is given. The text is augmented by more than thirty exercises, whose worked-out solutions are given in the last chapter. Some detailed calculations are performed in the appendices. Furthermore, each chapter ends with references to more specialized literature."

Frustrated Lewis Pairs: From Dihydrogen Activation to Asymmetric Catalysis, by Dianjun Chen, Jurgen Klankermayer

Coexistence of Lewis Acid and Base Functions: A Generalized View of the Frustrated Lewis Pair Concept with Novel Implications for Reactivity, by Heinz Berke, Yanfeng Jiang, Xianghua Yang, Chunfang Jiang, Subrata Chakraborty, Anne Landwehr

New Organoboranes in "Frustrated Lewis Pair" Chemistry, by Zhenpin Lu, Hongyan Ye, Huadong Wang

Paracyclophane Derivatives in Frustrated Lewis Pair Chemistry, by Lutz Greb, Jan Paradies

Novel Al-Based FLP Systems, by Werner Uhl, Ernst-Ulrich Wurthwein

N-Heterocyclic Carbenes in FLP Chemistry, by Eugene L. Kolychev, Eileen Theuergarten, Matthias Tamm

Carbon-Based Frustrated Lewis Pairs, by Shabana Khan, Manuel Alcarazo

Selective C-H Activations Using Frustrated Lewis Pairs. Applications in Organic Synthesis, by Paul Knochel, Konstantin Karaghiosoff, Sophia Manolikakes

FLP-Mediated Activations and Reductions of CO2 and CO, by Andrew E. Ashley, Dermot O Hare

Radical Frustrated Lewis Pairs, by Timothy H. Warren and Gerhard Erker

Polymerization by Classical and Frustrated Lewis Pairs, by Eugene Y.-X. Chen

Frustrated Lewis Pairs Beyond the Main Group: Transition Metal-Containing Systems, by D. Wass

Reactions of Phosphine-Boranes and Related Frustrated Lewis Pairs with Transition Metal Complexes, by Abderrahmane Amgoune, Ghenwa Bouhadir, Didier Bourissou"

Our understanding of the quantitative aspects of free radical chemistry and the involvement of radicals in such areas as biology, medicine, the environment, etc., has developed spectacularly over recent years, yet the various topics are commonly discussed separately, in specific meetings and specialised publications. Free Radicals in Biology and Environment draws together two important areas of free radical chemistry, using as a bridge the fundamental physical chemistry of free radicals (spectroscopic detection of free radicals, evaluation of absolute rate constants, elucidation of mechanisms of free radical reactions and catalysis, photochemical and radiation processes, etc.). The most relevant topics covered are the EPR detection of radicals in biochemical systems and in pollutant formation and degradation, oxidation processes in biology and in the troposphere, radiation and induced damage, and atmospheric pollutants arising from incomplete combustion. Also covered are the chemistry and biochemistry of nitric oxide and peroxynitrite, the chemistry and biochemistry of DNA radicals, the role of radicals in myeloperoxidase, lignineperoxidase, radicals and cardiovascular injury, radiation and the fragmentation of cells and tissues.

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

Per-Olov Lowdin's stature has been a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances in Quantum Chemistry; and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular electronic theory and dynamics, solid state, and quantum biology.

Fundamental World of Quantum Chemistry Volumes I, II and III form a collection of papers dedicated to the memory of Per-Olov Lowdin. These volumes are of interest to a broad audience of quantum, theoretical, physical, biological, and computational chemists; atomic, molecular, and condensed matter physicists; biophysicists; mathematicians working in many-body theory; and historians and philosophers of natural science. The volumes will be accessible to all levels, from students, PhD students, and postdocs to their supervisors."

This book reviews some of the latest developments in the field of water treatment using multi-functional chitosan-based materials. It covers the production of chitosan beads and membranes from chitosan powder, as well as modification techniques for enhancing the material for commercial and industrial purposes. The book summarizes the results of experimental adsorption/desorption studies for elucidating the underlying reaction mechanism of heavy-metal removal from wastewater, presenting an advanced overview of an array of characterization techniques such as Fourier-transform infrared spectroscopy, thermogravimetric analysis, x-ray diffraction, and scanning electron microscopy. Additionally, it features a look at the development and application of specialized engineering software and image analysis for modelling the kinetics of adsorption. This book is ideal for scientists and engineers working in the broader field of environmental materials science. It is all well suited for chemists, as well as industrial and civil engineers, interested in wastewater treatment and mitigation of water pollution

"Ab initio" quantum chemistry has emerged as an important tool in chemical research and is applied to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.

This is the first comprehensive up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: Second quantization with spin adaptationGaussian basis sets and molecular-integral evaluationHartree-Fock theoryConfiguration-interaction and multi-configurational self-consistent theoryCoupled-cluster theory for ground and excited statesPerturbation theory for single- and multi-configuration statesLinear-scaling techniques and the fast multiple methodExplicitly correlated wave functionsBasis-set convergence and extrapolationCalibration and benchmarking of computational methods, with applications to molecular equilibrium structures, atomization energies and reaction enthalpies.

"Molecular Electronic-Structure" Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions.

This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of "ab initio" molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Small systems are a very active area of research and development due to improved instrumentation that allows for spatial resolution in the range of sizes from one to 100 nm. In this size range, many physical and chemical properties change, which opens up new approaches to the study of substances and their practical application. This affects both traditional fields of knowledge and many other new fields including physics, chemistry, biology, etc. This book highlights new developments in statistical thermodynamics that answer the most important questions about the specifics of small systems - when one cannot apply equations or traditional thermodynamic models.

This volume develops multiscale and multiphysics simulation methods to understand nano- and bio-systems by overcoming the limitations of time- and length-scales. Here the key issue is to extend current computational simulation methods to be useful for providing microscopic understanding of complex experimental systems. This thesis discusses the multiscale simulation approaches in nanoscale metal-insulator-metal junction, molecular memory, ionic transport in zeolite systems, dynamics of biomolecules such as lipids, and model lung system. Based on the cases discussed here, the author suggests various systematic strategies to overcome the limitations in time- and length-scales of the traditional monoscale approaches.

Supramolecular stereochemistry is a topic with enormous breadth, and this book brings together experts in polymer chemistry, bioorganic chemistry, crystallography, materials science, dendrimer science, nanochemistry, conformational analysis, molecular recognition chemistry, and topological stereochemistry. Contains 19 plenary and 12 poster contributions.

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. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.

This book fills a gap in knowledge between chemistry- and physics-trained researchers about the properties of macroscopic (bulk) material. Although many good textbooks are available on solid-state (or condensed matter) physics, they generally treat simple systems such as simple metals and crystals consisting of atoms. On the other hand, textbooks on solid-state chemistry often avoid descriptions of theoretical background even at the simplest level. This book gives coherent descriptions from intermolecular interaction up to properties of condensed matter ranging from isotropic liquids to molecular crystals. By omitting details of specific systems for which comprehensive monographs are available-on liquid crystals and molecular conductors, for instance-this book highlights the effects of molecular properties, i.e., the presence of the shape and its deformation on the structure and properties of molecular systems.

Characteristic of Schwabl 's work, this volume features a compelling mathematical presentation in which all intermediate steps are derived and where numerous examples for application and exercises help the reader to gain a thorough working knowledge of the subject. The treatment of relativistic wave equations and their symmetries and the fundamentals of quantum field theory lay the foundations for advanced studies in solid-state physics, nuclear and elementary particle physics. New material has been added to this third edition.

The holding of the 8th Jerusalem Symposium was saddened by the sudden death of Professor Ernst D. Bergmann at the very eve of this meeting. With him disappeared one of the leading world scientists in the field of physical chemistry and biochemistry. His innumerable friends and admirers over the whole world mourn him profoundly. All those who knew him personally and among them the participants in the previous Jerusalem Symposia will remember for ever the exceptional qualities of the scientist and the unusual human warmth of the man. With Ernst D. Bergmann the state of Israel lost one of the founders of its Science and one of its most brilliant and renowned representatives. The spirit which he suc ceeded to inoculate into his numerous disciples and pupils will, however, continue to perpetuate his name and his work. The Jerusalem Symposia will continue as a living testimony to his brilliant inspiration. Before dying, Professor Bergmann has prepared a few opening remarks for the 8th Jerusalem Symposium. They are reproduced here. BERNARD PULLMAN OPENING WORDS Prepared by the Late Professor Ernst David Bergmann It gives me great pleasure to welcome you all on behalf of the President and the Rector of the Hebrew University which is co-sponsoring this meeting, and of the President and Council of the Israel Academy of Sciences and Humanities which for the eighth time has put its premises at our disposal."

This book focuses on the fundamental phenomena at nanoscale. It covers synthesis, properties, characterization and computer modelling of nanomaterials, nanotechnologies, bionanotechnology, involving nanodevices. Further topics are imaging, measuring, modeling and manipulating of low dimensional matter at nanoscale. The topics covered in the book are of vital importance in a wide range of modern and emerging technologies employed or to be employed in most industries, communication, healthcare, energy, conservation , biology, medical science, food, environment, and education, and consequently have great impact on our society.

This book, a consecutive contribution to the series Challenges and Advances in Computational Chemistry and Physics, focuses on understanding the photoinduced processes in biological systems. Understanding and fine control of light fate in molecules is vital for the progress of society and environmental safety. Light induced changes of various physico-chemical and spectroscopic properties in nucleic acids and proteins is the basis of fundamental biological events such as vision, DNA photodamage or photosensing. The investigation of these processes is challenging to both theoretical and experimental studies. This volume encompasses the quantum mechanics/molecular mechanics theory in several subfields, including: advanced computational methods for nucleic acids and proteins systems; dynamics, spectroscopic and physico-chemical properties of biological photoreceptors; DNA photodamage. This book is of interest to readers in both fundamental and application-oriented research by overviewing recent achievements in computational modeling of excited states in nucleic acids and proteins.

The concept of a chemical bond evolved from a variety of experimental observations. It became useful to understand, at times even predict, the molecular structure, reactivity and mechanism of chemical reactions. Every aspect of the concept of bonding received a quantitative interpretation from the advent of quantum mechanics and its application to chemistry.In Lectures on Chemical Bonding and Quantum Chemistry the reader will find a comprehensive discourse on the basic interpretation of the chemical bond as well as current understanding in terms of a 'dancing' molecule that not only travels, rotates and pulsates around an equilibrium molecular structure, but also interacts and collides with other molecules, thereby transferring linear and angular momentum characteristics and adjusting total energies. One will also find a thorough survey of quantum mechanical methodologies for calculation of molecular characteristics in specific states and their changes under spectroscopic transitions, tunneling, electron and proton transfer phenomena, and so on. Guides to more advanced levels of theory are also provided.

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 volume contains a representative selection of the papers presented at the 10th European Workshop on Quantum Systems in Chemistry and Physics, held at Beit al Hikma, Carthage, Tunisia, from September 1st to 7th, 2005. The workshop continued the series which initiated at San Miniato, near Pisa, Italy, in 1996. The workshop's aim was to bring together chemists and physicists with a common interest in the quantum-mechanical many-body problem, in order to foster conceptual and methodological development for the understanding of the structure, dynamics and properties of atoms, molecules, and the solid state. This underpins many of the new emerging fields of science and technology: molecular engines, nanomaterials, responsive structural materials, synthetic bio-materials, drugs, and so on.

The principal objective of this book is to stimulate interest in research that will extend available theory towards a greater understanding of the steps involved in solid-state decompositions and the properties of solids that control reactivities. Much of the activity in this field has been directed towards increasing the range of reactants for which decomposition kinetic data is available, rather than extending insights into the fundamental chemistry of the reactions being studied. The first part of the book (Chapters 1-6) is concerned with theoretical aspects of the subject. The second part (Chapters 7-17) surveys groups of reactions classified by similarities of chemical composition. The final Chapter (18) reviews the subject by unifying features identified as significant and proposes possible directions for future progress.

Studies of thermal reactions of ionic compounds have contributed considerably to the theory of solid-state chemistry. Furthermore, many of these rate processes have substantial technological importance, for example, in the manufacture of cement, the exploitation of ores and in the stability testing of drugs, explosives and oxidizing agents. Despite the prolonged and continuing research effort concerned with these reactions, there is no recent overall review. This book is intended to contribute towards correcting this omission. The essential unity of the subject is recognized by the systematic treatment of reactions, carefully selected to be instructive and representative of the subject as a whole. The authors have contributed more than 200 original research articles to the literature, many during their 25 years of collaboration.

Features of this book:

Gives a comprehensive in-depth survey of a rarely-reviewed subject.

Reviews methods used in studies of thermal decompositions of solids.

Discusses patterns of subject development perceived from an extensive literature survey.

This book is expected to be of greatest value and interest to scientists concerned with the chemical properties and reactions of solids, including chemists, physicists, pharmacists, material scientists, crystallographers, metallurgists and others. This wide coverage of the literature dealing with thermal reactions of solids will be of value to both academic and industrial researchers by reviewing the current status of the theory of the subject. It could also provide a useful starting point for the exploitation of crystalline materials in practical and industrial applications. The contents will also be relevant to a wide variety of researchers, including, for example, those concerned with the stabilities of polymers and composite materials, the processing of minerals, the shelf-lives of pharmaceuticals, etc.
"

The essential introduction to the understanding of the structure of inorganic solids and materials. This revised and updated 2nd Edition looks at new developments and research results within Structural Inorganic Chemistry in a number of ways, special attention is paid to crystalline solids, elucidation and description of the spatial order of atoms within a chemical compound. Structural principles of inorganic molecules and solids are described through traditional concepts, modern bond-theoretical theories, as well as taking symmetry as a leading principle.

Liquid crystals, polymers and polymer liquid crystals are soft condensed matter systems of major technological and scientific interest. An understanding of the macroscopic properties of these complex systems and of their many and interesting peculiarities at the molecular level can nowadays only be attained using computer simulations and statistical mechanical theories. Both in the Liquid Crystal and Polymer fields a considerable amount of simulation work has been done in the last few years with various classes of models at different special resolutions, ranging from atomistic to molecular and coarse-grained lattice models. Each of the two fields has developed its own set of tools and specialized procedures and the book aims to provide a state of the art review of the computer simulation studies of polymers and liquid crystals. This is of great importance in view of a potential cross-fertilization between these connected areas which is particularly apparent for a number of experimental systems like, e.g. polymer liquid crystals and anisotropic gels where the different fields necessarily merge. An effort has been made to assess the possibilities of a coherent description of the themes that have developed independently, and to compare and extend the theoretical and computational techniques put forward in the different areas.

The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For all these reasons, the quantum theory of reactive scattering is an area that has received considerable attention recently. This book describes the proceedings of a NATO Advanced Research Workshop held at CECAM, Orsay, France in June, 1985. The Workshop concentrated on a critical examination and discussion of the recent developments in the theory of chemical reaction dynamics, with particular emphasis on quantum theories. Several papers focus on exact theories for reactions."

This book is designed to serve as a textbook for core courses offered to postgraduate students enrolled in chemistry. This book can also be used as a core or supplementary text for nuclear chemistry courses offered to students of chemical engineering. The book covers various topics of nuclear chemistry like Shell model, fission/fusion reaction, natural radioactive equilibrium series, nuclear reactions carried by various types of accelerators. In addition, it describes the law of decay of radioactivity, type of decay, and interaction of radiation with matter. It explains the difference between ionization counter, scintillation counter and solid state detector. This book also consists of end-of-book problems to help readers aid self-learning. The detailed coverage and pedagogical tools make this an ideal textbook for postgraduate students and researchers enrolled in various chemistry and engineering courses. This book will also be beneficial for industry professionals in the allied fields.