I would like to present to a wide circle of the readers working in quantum chem- istry and solid-state physics, as ,,*ell as in other fields of many-body physics and its interfaces, this book deyoted to density functional theory written by my colleagues Eugene S. Kryachko and Eduardo Y. Ludena. Their ways to this theory are rather different although basically both of them are quantum chemical. Eugene S. Kryachko came to energy density functional theory from the theory of reduced density matrices, and Eduardo \'. Ludena dewloped earlier the concept of loges in quantum chemistry. Neyertheless, their earlier interests giw the possibility to consolidate and formulate energy density functional theory in a unified and consistent way, in my opinion. Raymond Daudel Paris ACKNOWLEDGMENTS The authors are indebted to Carl Almbladh, Victor Va. Antonchenko, John Avery, Richard F. W. Bader, Ulf \'on Barth, Jean-Louis Calais, A. John Coleman, Jens P. Dahl, Robert Donnelly, Harold Englisch, Robert 1\1. Erdahl, Oswaldo Goscinski, John E. Harriman, Gintas Kamuntavichius, Illja G. Kaplan, Jaime Keller, \'alentin Khart- siev, Toshikatsu Koga, Per-Olov Lo\ydin, T. Tung Nguyen-Dang, Ivan Zh. Petkov, Jerome K. Percus, l\lary Beth Ruskai, John R. Sabin, Zdenek Slanina, \'ladimir Shi- rokov, l\lario V. Stoitsov, Yoram Tal, and \Vaitao Yang, who in one way or another, either through their kind support, help, discussions or valuable comments created the human and intellectual background which made this book possible.

Applications of EPR in Radiation Research is a multi-author contributed volume presented in eight themes: I. Elementary radiation processes (in situ and low temperature radiolysis, quantum solids); II: Solid state radiation chemistry (crystalline, amorphous and heterogeneous systems); III: Biochemistry, biophysics and biology applications (radicals in biomaterials, spin trapping, free-radical-induced DNA damage); IV: Materials science (polymeric and electronic materials, materials for treatment of nuclear waste, irradiated food); V: Radiation metrology (EPR-dosimetry, retrospective and medical applications); VI: Geological dating; VII: Advanced techniques (PELDOR, ESE and ENDOR spectroscopy, matrix isolation); VIII: Theoretical tools (density-functional calculations, spectrum simulations).

The Mathematics and Topology of Fullerenes presents a comprehensive overview of scientific and technical innovations in theoretical and experimental studies. Topics included in this multi-author volume are: Clar structures for conjugated nanostructures; counting polynomials of fullerenes; topological indices of fullerenes; the wiener index of nanotubes; toroidal fullerenes and nanostars; C60 Structural relatives: a topological study; local combinatorial characterization of fullerenes; computation of selected topological indices of C60 and C80 Fullerenes via the Gap Program; 4valent- analogues of fullerenes; a detailed atlas of Kekule structures of C60. The Mathematics and Topology of Fullerenes is targeted at advanced graduates and researchers working in carbon materials, chemistry and physics.

The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.

The NATO Advanced Study Institute on "Quantum Chemistry of Polymers; Solid State Aspects" lIIas held at the MARITIM Congress Hotel Braunlage/Harz in the Federal Republic of Germany from July 25 - August 5, 1983. We lIIish to express our deep gratitude to the NATO Scientific Affairs Division, the main sponsor of the Institute, and to the National Foundation for Cancer Research, Bethesda, Maryland for their substantial support. We sincerely thank Dr. Craig Sinclair, Director of the NATO Advanced Study Institutes program as lIIell as the IIIhole Advanced Study Institute/Advanced Research Workshop Advisory Board of the NATO Scientific Affairs Division, IIIho have honored us by holding their external annual meeting during this School in Braunlage. We are very much indebted also to Dr. Mario Di Lullo, Director of the Advanced Research Workshop program of the NATO Scientific Affairs Division IIIho together lIIith Dr. Sinclair has given a very informative lecture about the NATO ASI/ARW programs. Special thanks are due to Mr. Franklin Salisbury, Executive Director of the National Foundation for Cancer Research, to Mrs. Tamara Salisbury, Deputy Director of the National Foundation for Cancer Research and to Dr. Mary Hennen Aldridge, President of the National Foundation for Cancer Research, IIIho also honored the School lIIith their presence.

Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms of a high atomic number has necessited the development of model potential methods. These difficulties ex acerbate for systems containing several trans ition atoms a correct description of the dichromium molecule Crz still represents a challenge to quantum chemists. Yet many advances have been made recently in the theoretical treatment of these systems, despite the fact that our understanding still remains disparate with a variety of models and methodologies used more or less successfully (one-electron models, explicitly correlated ab initio methods, density functional formalisms). For these reasons, a NATO Advanced Research Workshop was organized to review in detail the state-of-the-art techniques and at the same time the most common applications. These encompass many fields including the spectroscopy of diatomics and small aggregates, structure and reactivity problems in organometallic chemistry, the cluster surface analogy with its implications for heterogeneous catalysis and the description of extended structures."

This volume contains the proceedings of the NATO Advanced Research Workshop on "Atomic and Molecular Wires". It was sponsored by the Ministry of Scientific Affairs Division special program on Nanoscale Science with the support of the CNRS and the Max Planck Institute. Scientists working or interested in the properties of wires at a subnanoscale were brought together in Les Houches (France) from 6 to 10 May 1996. Subnanoscale wires can be fabricated either by surface physicists (atomic wires) or by synthetic chemists (molecular wires). Both communities present their foremost advances using, for example, STM to assemble atomic lines atom for atom, to fabricate a mask for such a line or using the wide range of chemical synthesis techniques to obtain long, rigid and conjugated oligomers. Interconnecting such tiny wires to sources (voltage, current) continues to demand a great technological effort. But nanolithography associated with microfabrication or STM are now clearly identified paths for measuring the electrical resistance of an atomic or a molecular wire. The first measurements have been reported on Xe , benzene, C ' di(phenylene-ethynylene) showing 2 60 the need for a deeper understanding of transport phenomena through subnanowires. Such transport phenomena like tunnel (off-resonance) transport and Coulomb blockade have been discussed by theorists with an emphasis on the exponential decrease of the tunnel current with the wire length versus the ballistic regime of transport.

In recent years the fundamental concepts and applied methodologies of molecular similarity analysis have experienced a revolutionary development. Motivated by the increased degree of understanding of elementary molecular properties on the levels ranging from fundamental quantum chemistry to the complex interactions of biomolecules, and aided by the spectacular progress in computer technology and access to computer power, the area has opened up to many new ideas and new approaches. This book covers topics in quantum similarity approaches, electron density shape analysis methods, and it provides better theoretical understanding of molecular similarity. Additionally, quantitative shape analysis, especially activity relations (QShAR) and the prediction of the pharmacological or toxicological effects of molecules in the related context of quantum QSAR (QQSAR). This volume written by the experts in the various subfields of molecular similarity, provides a collection of the most recent ideas, advances, and methodologies. It is the hope of the Editors that by representing these topics within a single volume, the readers will find a balanced overview of the status of the field. We also hope that the book will serve as a tool for selecting and assessing the best approach for various new types of problems of molecular similarity that may arise and it will provide a set of easy references for further studies and applications.

The 12th JerusaLem'Symposium was devoted to the exciting sub- ject of CataLysis in Chemistry and Biochemistry. As usuaL in these Sym- posia Theory and Experiment have been considered simuLtaneousLy in dis- cussions> invoLving renowned experts from many countries. We wish to thank aLL those who made this meeting possibLe and contributed to its success: the Baron de RothschiLd whose continuous generosity is at the source of these gatherings, the IsraeL Academy of Sciences and Humanities which offers us the cordiaL hospitaLity of its impressive and beautifuL buiLding and gardens and the Hebrew University of JerusaLem, faithfuL cosponsor of the Symposia. THE MACROMOLECULAR ELECTROSTATIC EFFECT IN BIOCHEMICAL ~EACTIVITY OF THE NUCLEIC ACIDS. BERNARD PULUIAN Institut de BioLogie Physico-Chimique, Laboratoire de Biochimie Theorique, aSSOCle au C. N. R. S. , 13, rue P. et M. Curie, Paris 75005, France. 1. INTRODUCTION The roLe of the macromoLecuLe and of its overaLL structure upon the reactivity of its reaction site(s) represents one of the fundamentaL probLems in the theory of cataLysis. The most impressive and most fre- quentLy considered exampLes occur in the fieLd of proteins where the probLem generaLLy consists of accounting for the enhancement of the reaction rate at the active site or at the coenzyme with respect to modeL systems, devoid of the macromoLecuLar superstructure. Different effects have been considered as possibLy responsibLe for the infLuence of the macromoLecuLe on such LocaLized-site reactions. I do not have the time to summarize or discuss them here.

This book is intended as an introductory text. It starts at the very fundamentals of the interaction of light and matter and progresses through the laws of light absorption, instrumentation and standards to the newer chemometric techniques. Other chapters cover colour, structural aspects of UV spectroscopy, detection in high performace liquid chromatography and flourescence.

The first book in the newly created book series, Computer-Aided Drug Discovery and Design, focuses on the computational aspects of early drug discovery, drug target identification, and validation. It revises current classical paradigms in target and phenotypic-based drug design with still ingrained approximations and concepts and discusses the research in the new network approach concept that include kinetic selectivity and metabolic analysis. Many often-overlooked approximations and concepts in drug discovery are fully covered. Drug Target Selection and Validation includes both introductory sections and research-based sections to be of use to both students and research scientists in drug discovery, design, kinetics and metabolic analysis. Pharmaceutical scientists, pharmaceutics, drug developers, pharmacologists, biomedical researchers in computer science, medicinal chemists, and precision medicine developers benefit from the information provided. The book concludes with a chapter on chemical and structural databases.

This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.

Conjugated polymers suoh as polyaoetylene (CH)x polyphenylene (C6H4)x' poly thiophene (C4H2S)x' etc. , which are insulators in their pristine state, can be brought to the metallic state after "doping" with ohemioal speoies whioh oan be either eleotron donors or I aoceptors. . This doping prooess involves a oharge transfer between the dopant moleoule and the polymer ohain whioh are then supposed to be spatially olose to each other. It follows that the meohanism of doping must be oonsidered as an aotual interoalation process, which will greatly affeot the struotural oharacteristios of the starting material, as well as its morphology, as has been observed during the 2 intercalation of graphite and layered compounds . In parallel with these modifioations, the band struoture of the system changes yielding a new set of eleotronio properties. It is evident therefore that the struotural and eleotronio properties are intimately related, and must be studied simultaneously in the same system to give reliable information. A great number of studies have been devoted to the structural and electronic properties of conjugated polymers after a chemical or 2 electrochemical doping process . Most of these concern the properties of the system for a given dopant concentration. With this approach a universal pioture of the polymer/dopant system is very diffioult to obtain, as a comparison between different experiments is very hazardous. On the other hand, only a small number of measurements have been performed during the continuous electroohemioal doping of various polymers.

This book explores recent progress in RNA secondary, tertiary structure prediction, and its application from an expansive point of view. Because of advancements in experimental protocols and devices, the integration of new types of data as well as new analysis techniques is necessary, and this volume discusses additional topics that are closely related to RNA structure prediction, such as the detection of structure-disrupting mutations, high-throughput structure analysis, and 3D structure design. Written for the highly successful Methods in Molecular Biology series, chapters feature the kind of detailed implementation advice that leads to quality research results. Authoritative and practical, RNA Structure Prediction serves as a valuable guide for both experimental and computational RNA researchers.

This book focuses on chemical reactions and processing under extreme conditions-how materials react with highly concentrated active species and/or in a very confined high-temperature and high-pressure volume. Those ultimate reaction environments created by a focused laser beam, discharges, ion bombardments, or microwaves provide characteristic nano- and submicron-sized products and functional nanostructures. The book explores the chemistry and processing of metals and non-metals as well as molecules that are strongly dependent on the energy deposition processes and character of the materials. Descriptions of a wide range of topics are given from the perspective of a variety of research methodologies, material preparations, and applications. The reader is led to consider and review how a high-energy source interacts with materials, and what the key factors are that determine the quality and quantity of nanoproducts and nano-processing.

This textbook presents a concise comparison of catalytic and biocatalytic systems outlining their catalytic properties and peculiarities. Moreover, it presents a brief introduction to the science of catalysis and attempts to unify different catalytic systems into a single, conceptually coherent structure. In fact, molecular dynamics and complexity may occur in both catalysts and biocatalysts, with many similarities in both their structural configuration and operational mechanisms. Moreover, the interactions between the different components of the catalytic system that are important in defining the overall activity, including the nature of active sites are discussed. Each chapter includes end of chapter questions supported by an online instructor solution manual. This textbook will be useful for undergraduate and graduate chemistry and biochemistry students.

At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art." The intent of the symposium was to bring together forefront experimen talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not available from experiment."

This book describes a unique combination of quantum chemical methods for calculating the basic physical properties of luminescent materials, or phosphors. These solid inorganic materials containing an optically active dopant are key players in several major fields of societal interest, including energy-efficient lighting, solar cells, and medical imaging. The novel ab initio methods described in this book are especially designed to target the crowded and complex electronic excited states of lanthanide activators in inorganic solids. The book is well suited to both new and experienced researchers alike and appeals to a broad range of theoretical and experimental backgrounds. The material presented enables an adept understanding of elaborate calculations, which, in tandem with experiments, give essential insight into difficult luminescence problems and quandaries, thus fully preparing the reader for an educated search for new functional luminescent materials

The importance of molecular recognition in chemistry and biology is reflected in a recent upsurge in relevant research, promoted in particular by high-profile initiatives in this area in Europe, the USA and Japan. Although molecular recognition is necessarily microscopic in origin, its consequences are de facto macroscopic. Accordingly, a text that starts with intermolecular interactions between simple molecules and builds to a discussion of molecular recognition involving larger scale systems is timely. This book was planned with such a development in mind. The book begins with an elementary but rigorous account of the various types of forces between molecules. Chapter 2 is concerned with the hydrogen bond between pairs of simple molecules in the gas phase, with particular reference to the preferred relative orientation of the pair and the ease with which this can be distorted. This microscopic view continues in chapter 3 wherein the nature of interactions between solute molecules and solvents or between two or more solutes is examined from the experimental standpoint, with various types of spectroscopy providing the probe of the nature of the interactions. Molecular recognition is central to the catalysis of chemical reactions, especially when bonds are to be broken and formed under the severe con straint that a specific configuration is to result, as in the production of enan tiotopically pure compounds. This important topic is considered in chapter 4.

This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.

This is a textbook on thermodynamics of materials for junior/senior undergraduate students and first-year graduate students as well as a reference book for researchers who would like to refresh their understanding of thermodynamics. The textbook employs a plain language to explain the thermodynamic concepts and quantities. It embraces the mathematical beauty and rigor of Gibbs thermodynamics through the fundamental equation of thermodynamics from which all thermodynamic properties of a material can be derived. However, a reader with basic first-year undergraduate calculus skills will be able to get through the book without difficulty. One unique feature of this textbook is the descriptions of the step-by-step procedures for computing all the thermodynamic properties from the fundamental equation of thermodynamics and all the thermodynamic energies from a set of common, experimentally measurable thermodynamic properties, supplemented with ample numerical examples. Another unique feature of this textbook is its emphasis on the concept of chemical potential and its applications to phase equilibria in single component systems and binary solutions, chemical reaction equilibria, and lattice and electronic defects in crystals. The concept of chemical potential is introduced at the very beginning of the book together with temperature and pressure. It avoids or minimizes the use of terms such as molar Gibbs free energy, partial molar Gibbs free energy, or Gibbs potential because molar Gibbs free energy or partial molar Gibbs free energy is precisely the chemical potential of a material or a component. It is the chemical potential that determines the stability of chemical species, compounds, and phases and their tendency to chemically react to form new species, transform to new physical state, and migrate from one spatial location to another. Therefore, it is the chemical potential differences or gradients that drive essentially all materials processes of interest. A reader after finishing reading the book is expected to not only achieve a high-level fundamental understanding of thermodynamics but also acquire the analytical skills of applying thermodynamics to determining materials equilibrium and driving forces for materials processes.

The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-type empirical many-body potential - and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as investigate the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This research is highly relevant to experimental catalytic studies and has resulted in more than seven publications in international journals.

MICHAEL T. POPE AND ACHIM MULLER Department of Chemistry, Georgetown University, Washington, DC 20057-2222, U.S.A.; Department of Chemistry, University of Bielefeld, D-4BOO Bielefeld 1, F.R.G. Polyoxometalates, from their discovery and early development in the final decades of the 19th century to their current significance in disciplines as diverse as chemistry, mathematics, and medicine, continue to display surprisingly novel structures, unexpected reactivities and applications, and to attract increasing attention worldwide. Most of the contributors to the present volume participated in the workshop held at the Center for Interdisciplinary Research at the University of Bielefeld, July 15-17, 1992. The choice of topics illustrates some of the variety of directions and fields in which polyoxometalates can play an important role. Although many of the leading polyoxometalate research groups are represented here, we regret that time constraints, financial limitations, and in some cases difficulties of communication did not allow us to include significant and imp- tant work from other groups outside Europe and North America. In the following we briefly review the current status of the field of po- oxometalates.

This book covers intentional design aspects for combinations of drugs, single-molecule hybrids with potential or actual multiple actions, pro-drugs which could yield multiple activity outcomes, and future possibilities. The approach of the book is interdisciplinary, and it provides greater understanding of the complex interplay of factors involved in the medicinal chemistry design and laboratory development of multiply active antibacterials. The scope of the book appeals to readers who are researching in the field of antibacterials using the approach of medicinal chemistry design and drug development.

This book explores the philosophy and the foundations of quantum chemistry. It features chapters written by experts in the field. The contributions analyze quantum chemistry as a discipline, in particular, its relation with both chemistry and physics from the viewpoint of realism and reduction. Coverage includes such topics as quantum chemistry as an "in-between" discipline, molecular structure and quantum mechanics, quantum chemical models, and atoms and molecules in quantum chemistry. The interest of this book is twofold. First, the contributions aim to update and refresh the discussions regarding the foundations of quantum chemistry. Second, they seek to develop new philosophical perspectives that this discipline can suggest to philosophers of science. From its origins, quantum chemistry filled a problematic position in the disciplinary space. On the one hand, it is a branch of theoretical chemistry. On the other hand, it appeals essentially to theoretical tools coming from physics. This peculiar position triggered conceptual questions about its own identity. Inside this book, readers will find updated discussions on the foundations and the philosophy of this complex discipline.