The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing.

Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance. This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo simulations, etc. It also explores a wide range of materials, from soft materials such as polymeric blends widely used in the chemical industry to hard or inorganic materials such as glasses and alumina.

Features

• Demonstrates how modeling can solve everyday problems for scientists in industry
• Provides a broad overview of theoretical approaches
• Presents a wide range of applications in areas such as materials research, catalysis, pharmaceutical development and electronics
• Emphasizes the relationship between theory and experiments

Oxidative catalysis by metalloporphyrin systems occupies a prominent role in the current research in the fields of chemical and biological catalysis. Our particular interest and approach has been to collect in the same volume papers dealing with both the chemical and biological aspects of the reactivity of heme systems because of the realization that a better understanding of the complementary discipline can be extremely useful for the researchers from either field. The current progress of the research on synthetic metalloporphyrin catalysts has led to the development of several systems that are able to reproduce the heme-enzyme mediated oxygenation and oxidation reactions, at least in terms of reaction types, mechanisms and often rates. These achievements have stimulated the of creating metalloporphyrin catalysts which are both ambitious project efficient and stable enough to become competitive for large-scale industrial processes. Although this project is still far from being realized, the efforts in this direction parallel those aimed at the application of heme enzymes to chemical technologies, e. g. for the mild, selective oxidation of organics or the detoxification of pollutants. Both the two approaches will be advantageous because while the enzyme systems can achieve selectivities which are probably unattainable by synthetic catalysts, the latter can be active under experimental conditions that would readily inactivate the enzymes.

The study of surfaces has experienced dramatic growth over the past decade. Now, the editors of the internationally celebrated series Advances in Chemical Physics have brought together in this self-contained, special topic volume contributions from leading researchers in the field treating some of the most crucial aspects of the experimental and theoretical study of surfaces. This work delves into such core issues as:

• Kinetics and dynamics of hydrogen adsorption on silicon surfaces.
• Potential energy surfaces of transition- metal-catalyzed chemical reactions.
• High-resolution helium atom scattering as a proof of surface vibrations.
• Ordering and phase transitions in adsorbed monolayers of diatomic molecules.
• The influence of dimensionality on static and dynamic properties of a system.
• New applications to fields as varied as catalysts and the passage of molecules through membranes.

This valuable resource provides important insights into the current state of knowledge about surface properties. Prigogine and Rice's latest work will stimulate the imagination and motivate the exploration of other aspects of this fascinating subject.

NMR of Ordered Liquids gives a unique overview of the scope and limitations of the NMR of oriented liquids, based on contributions from acknowledged experts in the field. The book consists of four sections:

-detailed general introduction which covers the basic principles and sophisticated experimental techniques;
-wide variety of applications ranging from NMR studies of small atoms and molecules in anisotropic liquids to the utilization of residual dipolar couplings for structure determination of biological molecules;
-summary of the sophisticated theoretical treatments, computer simulations, and phenomenological models for anisotropic intermolecular interactions that are widely used in the analysis of experimental results;
-overview of the dynamical aspects and relaxation processes relevant for orientationally ordered molecules.

In addition to structure formation in crystallizing polymers and semicrystalline polymers, this second edition completes the topic of transport phenomena. It also reviews solidification by crystallization during cooling and under flow or pressure, which all play an enormous role in polymer melt processing. Generally, there is an intensive interaction between three transport phenomena: heat transfer, momentum transfer (flow, rheology) and (flow induced) crystallization. The strong interaction between the three transport phenomena is a major challenge when it comes to experimentation, and advances in this area are detailed in the book, guiding further development of sound modeling. This book enables readers to follow an advanced course in polymer processing. It is a valuable resource for polymer chemists, applied physicists, rheologists, plastics engineers, mold makers and material scientists.

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

Biological membranes play a central role in cell structure, shape and functions. However, investigating the membrane bilayer has proved to be difficult due to its highly dynamic and anisotropic structure, which generates steep gradients at the nanometer scale. Due to the decisive impact of recently developed fluorescence-based techniques, tremendous advances have been made in the last few years in our understanding of membrane characteristics and functions. In this context, the present book illustrates some of these major advances by collecting review articles written by highly respected experts. The book is organized in three parts, the first of which deals with membrane probes and model membranes. The second part describes the use of advanced quantitative and high-resolution techniques to explore the properties of biological membranes, illustrating the key progress made regarding membrane organization, dynamics and interactions. The third part is focused on the investigation of membrane proteins using the same techniques, and notably on the membrane receptors that play a central role in signaling pathways and therapeutic strategies. All chapters provide comprehensive information on membranes and their exploration for beginners in the field and advanced researchers alike.

Reinforce students' understanding throughout their course; clear topic summaries with sample questions and answers will improve exam technique to achieve higher grades. Written by examiners and teachers, Student Guides: * Help students identify what they need to know with a concise summary of the topics examined in the AS and A-level specification * Consolidate understanding with exam tips and knowledge check questions * Provide opportunities to improve exam technique with sample graded answers to exam-style questions * Develop independent learning and research skills * Provide the content for generating individual revision notes

Sonochemistry is studied primarily by chemists and sonoluminescence mainly by physicists, but a single physical phenomenon - acoustic cavitation - unites the two areas. The physics of cavitation bubble collapse, is relatively well understood by acoustical physicists but remains practically unknown to the chemists. By contrast, the chemistry that gives rise to electromagnetic emissions and the acceleration of chemical reactions is familiar to chemists, but practically unknown to acoustical physicists. It is just this knowledge gap that the present volume addresses. The first section of the book addresses the fundamentals of cavitation, leading to a more extensive discussion of the fundamentals of cavitation bubble dynamics in section two. A section on single bubble sonoluminescence follows. The two following sections address the new scientific discipline of sonochemistry, and the volume concludes with a section giving detailed descriptions of the applications of sonochemistry. The mixture of tutorial lectures and detailed research articles means that the book can serve as an introduction as well as a comprehensive and detailed review of these two interesting and topical subjects.

In this thesis Matthew Simpson reportstwo areas of work in gas ion spectroscopy, each investigation in itself worthy of a PhD. The first study uses tunable vacuum-ultraviolet radiation from a synchrotron to identify negative ions from twenty four photoexcited polyatomic molecules in the gas phase. From these experiments, Matthew collects a vast amount of data and summarises and reviews ion-pair formation from polyatomic molecules. The second study is on selected ion flow tube mass spectrometry. Matthew investigates the reactions of cations and anions with ethene, monofluoroethene, 1,1-difluoroethene and tetrafluoroethene. In this study Matthew tries to explain why certain products are formed preferentially over other products at a microscopic level of understanding. The data recorded in this thesis form the most comprehensive collection of information about anion formation and are the basis of a review and numerous articles in specialist journals.

In previous volumes in this series, "Advances in Metal and Semiconductor Clusters," the focus has been on atomic clusters of metals, semiconductors and carbon. Fundamental gas phase studies have been surveyed, and most recently scientists have explored new materials which can be produced from clusters or cluster precursors. In this latest volume, the focus shifts to clusters composed primarily of non-metal molecules or atoms which have one or more metal atoms seeded into the cluster as an impurity. These clusters provide model systems for metal ion solvation processes and metal-ligand interactions.
Metal-ligand bonding underlies the vast fields of organometallic chemistry, transition metal chemistry and homogeneous catalysis. Catalytic activity, ligand displacement reactions and photochemical activity depend on the specific details of metal-ligand bonding. Likewise, metal ions are ubiquitous in chemistry and biology and weaker electrostatic interactions play a leading role in their function. In solution, metals exist in different charge states depending on the conditions, and the solvation environment strongly influences their chemistry. Many enzymes have metal ions at their active sites, and electrostatic interactions influence the selectivity for metal ion transport through cell membranes. Metal ions (e.g., Mg+, Ca+) are deposited into the earth's atmosphere by meteor ablation, resulting in a rich variety of atmospheric chemistry. Similarly, metal ions ( Mg+) have been observed in planetary atmospheres and in the impact of the comet Shoemaker-Levy 9 on Jupiter. In various circumstances, the electrostatic interactions of metal ions determine the outcome of significant chemistry. Cluster chemistry has made significant contributions to the understanding of these stronger metal ligand interactions and weaker metal ion solvation interactions. In this volume, the authors explore a variety of work in these general areas, where new cluster science techniques in the gas phase have made it possible to synthesize new kinds of complexes with metals and to measure their properties in detail.

Cell adhesion comes into play in almost all domains of life. The range of situations in which it occurs, involving organisms, living tissues, microorganisms or single cells, is endless. Cell adhesion is involved in the binding of a cell to a surface, extracellular matrix, or another cell using cell adhesion molecules. It is crucial in the formation and maintenance of coherent multicellular structures. Cell surface adhesion molecules (integrins, for example) which transmit information from the extracellular matrix to the cell play vital roles in numerous cellular processes. Some of these include: cell growth, differentiation, embryogenesis, immune cell transmigration and response, and cancer metastasis. Also cell adhesion is involved in most of pathological situations. This book is divided into four parts as follows: Part 1: Fundamentals of Cell Adhesion; Part 2: Methods to Study Cell Adhesion; Part 3: Surface Treatments to Control Cell Adhesion and Behavior; and Part 4: Cell Adhesion in Medicine and Therapy. A bountiful information is covered in this book which represents the cumulative wisdom of many world-renowned researchers( physicists, materials scientists, chemists and biologists) engaged in unraveling the mechanisms of cell adhesion and how to mitigate or control it. It quite patent from the topics covered in this book that the subject of cell adhesion is truly interdisciplinary. This book should be of great interest and value to anyone interested in cell adhesion which is vitally important to human life.

This book should be of interest to introductory and general text for students in chemistry, physical chemistry and physical sciences.

Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these differences, but until now, no textbook has been written to discuss such topics in a widely accessible manner. Balancing quantum theory with practical experiments, Equilibrium Molecular Structures focuses on the theory involved in determining and converting measured and computed data sets into accurate and well-defined equilibrium structures. This textbook begins with a discussion of quantum chemistry and the concept of potential energy surfaces, quantum chemical computation of structures and anharmonic force fields. The reader is next introduced to the method of least squares and the problem of ill-conditioning, leverage points, perturbation theory, computational aspects of determining semi-experimental equilibrium structures, the determination of moments of inertia from spectra, and the treatment of resonances. The textbook also examines the determination of diatomic molecular potentials using semiclassical and quantum mechanical methods as well as position and distance averages. From basic elements to the latest advances and current best practices, Equilibrium Molecular Structures contains abundant references, examples, and exercises. Additional examples are also available as downloadable support material on the publishers website. These features make the book ideal for class instruction but also user-friendly for self-instruction. It is recommended for newcomers to the field and also for experienced spectroscopists who want to expand their area of knowledge.

This book is the result of a NATO Advanced Research Workshop held in Vimeiro, Portugal, in May 1992. The objectives of this Workshop were: i) to promote exchange of knowledge between experts in various fields of discharge modeling, plasma diagnostics and microwave plasma applications; ii) to assess the state-of-the-art in this field from a multidisciplinary viewpoint; iii) to identify basic points needing clarification and to estab- lish basic guidelines for future research; iv) to compare the properties of microwave dis- charges to those of RF discharges, as plasma sources for specific applications. Most of the contributors to this book are well known scientists in the field of mi- crowave discharge sources, modeling, diagnostics and applications. The book provides an up-to-date review in this field which should be useful for both the fundamentalists and those using these systems in applications such as surface treatment and elemental analysis. We are gmteful to a number of organizations for providing the fmancial assistance that made the Workshop possible. Foremost is the NATO Scientific Affairs Division, which provided the major contribution for the Workshop. In addition, the following Por- tuguese sources made contributions: Instituto Nacional de Investiga~iio Cientifica, Junta Nacional de Investiga~iio Cientifica e Tecnologica, Centro de Electrodinamica da Univer- sidade Tecnica de Lisboa, Instituto Superior Tecnico, Banco Nacional Ultmmarino, and Regiiio de Turismo do Oeste.

I used the opportunity of this edition to correct some minor mistakes and clarify, wherever it possible, exposition of the theory in comparison with the previous edition of this book (Kluwer, Dordrechtet cet, 2000). It provokes - largement of the book, though I tried to present the modern theory of thermic motion of long macromolecules in compact form. I have tried to accumulate the common heritage and to take into account di?erent approaches in the theory of dynamics of linear polymers, at least, to understand and make clear the importance of various ideas for explanation of relaxation phenomena in linear polymers, to present recent development in the ?eld. The theory of non-equilibrium phenomena in polymer systems is based on the fundamental principles of statistical physics. However, the peculiarities of thestructureandthebehaviourofthesystemsnecessitatetheimplementation of special methods and heuristic models that are di?erent from those for gases and solids, so that polymer dynamics has appeared to be a special branch of physicsnow. Themonographcontainsdiscussionsofthemainprinciplesofthe theoryof slowrelaxationphenomena in linearpolymers, elaborated inthe last decades. The basic model of a macromolecule, which allows us a consistent explanation of di?erent relaxation phenomena (di?usion, neutron scattering, viscoelasticity, optical birefringence), remains to be a coarse-grained or be- spring model, considered in di?erent environments: viscous, to describe the behaviourofdilutesolutions, orviscoelastic, todescribethebehaviourofboth weakly and strongly entangled system

The book presents current research progress on hydrogen storage alloys, with a special focus on their applications in batteries. Background, formation mechanisms, electrochemical characteristics, and effects of elemental substitution are covered. Provides an up-to-date overview of the theme for experienced researchers, while including enough fundamentals to serve as a handy, practical introduction for newcomers to the field.

In the past, the analysis of materials containing several elements presented unique problems for analytical chemists, so a sequence of wet chemical qualitative tests were performed to ensure each element in a sample was detected. Quantitative tests could then be performed with confidence. Modern analytical chemists can call on a range of specialist instrumental techniques which can detect the presence of all elements, often all at once, and often quantitatively. The drawback is that the instruments tend to be expensive, suited to particular sample types or matrices and complex in both setting up and in the interpretation of results. Furthermore the general analytical chemist may have access and familiarity with only one or two methods. The purpose of this book is to familiarize analytical chemists with all the multi-element analysis techniques, to enable them to specify the most appropriate test for any given sample. This book should be of interest to professional analytical chemists, geochemists, biologists and environmental scientists.

Density Matrix Renormalization Group (DMRG)-based Approaches in Computational Chemistry outlines important theories and algorithms of DMRG-based approaches and explores their use in computational chemistry. Beginning with an introduction to DMRG and DMRG-based approaches, the book goes on to discuss the key theories and applications of DMRG, from DMRG for semi-empirical and ab-initio quantum chemistry, to DMRG in embedded environments, frequency spaces and quantum dynamics. Drawing on the experience of its expert authors, sections detail recent ideas and key developments, providing an up-to-date view of current developments in the field for students and researchers in quantum chemistry.

This volume deals with chemical modification, structure-property relationship, biological interaction and biomedical applications of chitosan and its chemically modified derivatives. The chapters of this volume provide an overview of the structural comparison of chitosan with other sugar-based biopolymers, a different type of strategy used in chemical modification of chitosan to interact with metal ions and to enhance antimicrobial activity. The chapters further discuss the development of functionalized chitosan hydrogels, films, scaffolds and composites that have the potential to be used in food packaging, enhancing saltiness, biosensors and wound dressing. In addition the fabrication and biological properties of chitosan and its derivatives-based nanofibers are presented. Another important aspect covered in this volume is that of the interaction of chitosan with blood, platelet-rich plasma and stem cells. Finally, this volume presents the current challenges in the development of biomedical products based on chitosan and its derivatives. The volume will be of interest to chemists, material science, biological science and biomaterial scientists can able to understand structure-property relationship, biological interaction and biomedical applications of chitosan and its derivatives.

Take any combination of the following features: supramolecular structures with a specific fluorescent probe localized as you would like; nanoscale spatial reso- tion; tailor-made molecular and/or solid-state fluorescing nanostructures; us- friendly and/or high- throughput fluorescence techniques; the ability to do wh- ever you wish with just one single (supra)molecule; utilization of non-linear optical processes; and,last but not least,physical understanding of the processes resu- ing in a (biological) functionality at the single molecule level. What you will then have is some recent progress in physics,chemistry,and the life sciences leading to the development of a new tool for research and application. This was amply demonstrated at the 8th Conference on Methods and Applications of Fluorescence: Probes,Imaging,and Spectroscopy held in Prague,the Czech Republic on August 24th-28th, 2003. This formed a crossroad of ideas from a variety of natural science and technical research fields and biomedical applications in particular. This volume - the third book in the Springer-Verlag Series on Fluorescence - reviews some of the most characteristic topics of the multidisciplinary area of fluorescence applications in life sciences either presendted directly at th 8th MAF Conference or considered to be a cruical development in the field. In the initial contribution in Part 1 - Basics and Advanced Approaches,the - itors explain the basics of fluorescence and illustrate the relationship between some modern fluorescence techniques and classical approaches. The second contrigution by B.

Technology-Enabled Blended Learning Experiences for Chemistry Education and Outreach discusses new technologies and their potential for the advancement of chemistry education, particularly in topics that are difficult to demonstrate in traditional 2d media. The book covers the theoretical background of technologies currently in use (such as virtual and augmented reality), introducing readers to the current landscape and providing a solid foundation on how technology can be usefully integrated in both learning and teaching chemistry content. Other sections cover the implementation of technology, how to design a curriculum, and how new tactics can be applied to both outreach and evaluation efforts. Case studies supplement the information presented, providing the reader with practicable examples and applications of covered theories and technologies. Drawing on the broad experiences and unique insights of a global team of authors from a whole host of different backgrounds, the book aims to stimulate readers' creativity and inspire them to find their own novel applications of the techniques highlighted in this volume.

This series, Finite Systems and Multipartide Dynamics, is intended to provide timely reviews of current research topics, written in a style sufficient ly pedagogic so as to allow a nonexpert to grasp the underlying ideas as well as understand technical details. The series is an outgrowth of our involvement with three interdisciplin ary activities, namely, those arising from the American Physical Society's Topical Group on Few-Body Systems and Multipartide Dynamics, the series of Gordon Research Conferences first known by the title "Few-Body Problems in Chemistry and Physics" and later renamed "Dynamics of Simple Systems in Chemistry and Physics," and the series of Sanibel Symposia, sponsored in part by the University of Florida. The vitality of these activities and the enthusiastic response to them by researchers in various subfields of physics and chemistry have convinced us that there is a place-even a need-for a series of timely reviews on topics of interest not only to a narrow band of experts but also to a broader, interdisciplinary readership. lt is our hope that the emphasis on pedagogy will permit at least some of the books in the series to be useful in graduate-level courses. Rather than use the adjective "Few-Body" or "Simple" to modify the word "Systems" in the title, we have chosen "Finite. " It better expresses the wide range of systems with which the reviews of the series may deal."