The Sixth International Conference on Miniaturized Chemical and Biochemical Analysis Systems, known as IlTAS2002, will be fully dedicated to the latest scientific and technological developments in the field of miniaturized devices and systems for realizing not only chemical and biochemical analysis but also synthesis. The first IlTAS meeting was held in Enschede in 1994 with approximately 160 participants, bringing together the scientists with background in analytical and biochemistry with those with Micro Electro Mechanical Systems (MEMS) in one workshop. We are grateful to Piet Bergveld and Albert van den Berg of MESA Research Institute of the University of Twente for their great efforts to arrange this exciting first meeting. The policy of the meeting was succeeded by late Prof. Dr. Michael Widmer in the second meeting, IlTAS'96 held in Basel with 275 participants. The first two meetings were held as informal workshops. From the third workshop, IlTAS'98 (420 participants) held in Banff, the workshop had become a worldwide conference. Participants continued to increase in IlTAS2000 (about 500 participants) held in Enschede and IlTAS2001 (about 700 participants) held in Monterey. The number of submitted papers also dramatically increased in this period from 130 in 1998, 230 in 2000 to nearly 400 in 2001. From 2001, IlTAS became an annual symposium. The steering committee meeting held in Monterey, confirmed the policy of former IlTAS that quality rather than quantity would be the key-point and that the parallel-session format throughout the 3.

The state-of-the-art in contemporary theoretical chemistry is presented in this 4-volume set with numerous contributions from the most highly regarded experts in their field. It provides a concise introduction and critical evaluation of theoretical approaches in relation to experimental evidence.

Criteria of orbital symmetry conservation had a profound influence on mechanistic thinking in organic chemistry and are still commonly applied today. The author presents a coherent set of operational rules for the analysis of scope and reliability. It is written from the viewpoint of Orbital Correspondence Analysis in Maximum Symmetry (OCAMS). Its advantage lies in its provision of a coherent overview of the relation between symmetry and mechanism. For reasons of consistency, the book remains within the framework of molecular orbital theory.

I feel very honored that I have been asked to write a Foreword to this book. The subject of the book - "Coupled cluster theory" - has been around for about half a century. The basic theory and explicit equations for closed-shell ground states were formulated before 1970. At the beginning of the seventies the rst ab initio calcu- tion were carried out. At that time speed and memory of computers were very limited compared to today's standards. Moreover, the size of one-electron bases employed was small, so that it was only possible to achieve an orientation in methodical aspects rather than to generate new signi cant results. Extensive use of the coupled-cluster method started at the beginning of the eighties. With the help of more powerful computers the results of coupled-cluster approaches started to yield more and more interesting results of relevance to the interpretation of experimental data. New ideas in methodology kept appearing and computer codes became more and more ef cient. This exciting situation continues to this very day. Remarkably enough, even the - quired equations can now be generated by a computer with the help of symbolic languages. The size of this monograph and the rich variety of articles it contains attests to the usefulness and viability of the couple-cluster formalism for the h- dling of many-electron correlation effects. This represents a vivid testimony of a tremendous work that has been accomplished in coupled-cluster methodology and its exploitation.

During the last twenty years, the multiplicity of potential carbon structures has consistently posed a formidable challenge to theoretical and computational physicists. Several different methods are currently being used to study the structure and the properties of such systems. These methods include simulations based on empirical potentials, tight-binding calculations and density functional theory (DFT). A combination of these methods is needed to make significant progress in the carbon field.

This volume provides the reader with a survey of state-of-the-art theoretical and computational contributions featuring novel carbon systems (excluding nanotubes). The chapters are authored by leading researchers who are all actively involved with different aspects of carbon structure and property elucidation. Consequently, a variety of methods are presented to the reader. The editors have successfully compiled an informative book that:

Showcases the latest results in carbon materials
Demonstrates how different theoretical methods are combined
Explains how new carbon structures are predicted

"Computer-Based Modeling of Novel Carbon Systems and Their Properties" is aimed at advanced undergraduates, graduates, and researchers with an interest in computational nanomaterials."

The contributions to this book cover a wide range of applications of Soft Computing to the chemical domain. The early roots of Soft Computing can be traced back to Lotfi Zadeh's work on soft data analysis [1] published in 1981. 'Soft Computing' itself became fully established about 10 years later, when the Berkeley Initiative in Soft Computing (SISC), an industrial liaison program, was put in place at the University of California - Berkeley. Soft Computing applications are characterized by their ability to: * approximate many different kinds of real-world systems; * tolerate imprecision, partial truth, and uncertainty; and * learn from their environment. Such characteristics commonly lead to a better ability to match reality than other approaches can provide, generating solutions of low cost, high robustness, and tractability. Zadeh has argued that soft computing provides a solid foundation for the conception, design, and application of intelligent systems employing its methodologies symbiotically rather than in isolation. There exists an implicit commitment to take advantage of the fusion of the various methodologies, since such a fusion can lead to combinations that may provide performance well beyond that offered by any single technique.

Spiro Quantum Chemistry is a popular as well as technical presentation of the ideas surrounding the emergence of a synthetic, analytical, and theoretical spiro quantum chemistry edifice, as well as a chemical topology scheme that successfully describes molecules and patterns, including the hydrocarbons and allotropes of carbon. In particular, the purpose of this book is to describe the generalization and realization of the organic chemistry concept of spiroconjugation into 1-, 2- and 3-dimensions. The book is divided into three parts: The first part describes spiroconjugation and presents a C lattice that exhibits the spiroconjugation phenomena in fully 3-dimensions. It also described the corresponding 1-dimensional substructures of this lattice that exhibit spiroconjugation delocalized in 1-D. The second part presents experimental evidence for the synthetic realization of this so-called glitter allotrope of C that is spiroconjugated in 3-D, and present evidence why this synthetically realized C allotrope has a metallic status. The third part describes the chemical topology of the glitter C allotrope and of the other commonly known allotropes of C.This chemical topology enables one to map the C allotropes, including glitter, in a topology space allowing one to classify them. This unique book provides insights into the potential richness of organic chemistry in terms of a source of a metallic allotrope of C. The reader will learn to appreciate the generalization of the spiroconjugation phenomenon in 1-D, 2-D, and 3D as a concept in organic chemistry.

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.

This text is designed as a practical introduction to quantum chemistry. Quantum chemistry is applied to explain and predict molecular spectroscopy and the electronic structure of atoms and molecules. In addition, the text provides a practical guide to using molecular mechanics and electronic structure computations including ab initio, semi-empirical, and density functional methods. The use of electronic structure computations is a timely subject as its applications in both theoretical and experimental chemical research is increasingly prevalent. This text is written in a format that fosters mastery of the subject both in competency in the mathematics and in obtaining a conceptual understanding of quantum mechanics. The chemistry student's interest is maintained early on in the text where quantum mechanics is developed by applying it to molecular spectroscopy and through conceptual questions labeled as Chemical Connection. Questions throughout the text labeled as Chemical Connection and Points of Further Understanding focus on conceptual understanding and consequences of quantum mechanics.If an Instructor chooses, these questions can be used as a basis for classroom discussion encouraging cooperative learning techniques. This text provides a solid foundation from which students can readily build further knowledge of quantum chemistry in more advanced courses. In cases where this is a final course in quantum chemistry, this text provides the student not only with an appreciation of the importance of quantum mechanics to chemistry, but also with a practical guide to using electronic structure computations.

Kinetic Monte Carlo (kMC) simulations still represent a quite new area of research, with a rapidly growing number of publications. Broadly speaking, kMC can be applied to any system describable as a set of minima of a potential-energy surface, the evolution of which will then be regarded as hops from one minimum to a neighboring one. The hops in kMC are modeled as stochastic processes and the algorithms use random numbers to determine at which times the hops occur and to which neighboring minimum they go. Sometimes this approach is also called dynamic MC or Stochastic Simulation Algorithm, in particular when it is applied to solving macroscopic rate equations. This book has two objectives. First, it is a primer on the kMC method (predominantly using the lattice-gas model) and thus much of the book will also be useful for applications other than to surface reactions. Second, it is intended to teach the reader what can be learned from kMC simulations of surface reaction kinetics. With these goals in mind, the present text is conceived as a self-contained introduction for students and non-specialist researchers alike who are interested in entering the field and learning about the topic from scratch.

"Relativistic Methods for Chemists," written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element's chemistry.

The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation.

This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.

Nonlinear dynamics is now recognized as playing a crucial role in a wide variety of disciplines. But what is only just beginning is the important process of cross fertilization and transfer of knowledge and expertise from one area to another. This book is intended to promote this process which will undoubtedly contribute greatly to furthering our understanding of complex systems. Contributions are provided by leading experts from the areas of sociology, cognitive science, chemistry, physiology, ecology, economics, neural networks and physics.

Stochastic Energetics by now commonly designates the emerging field that bridges the gap between stochastic dynamical processes and thermodynamics. Triggered by the vast improvements in spatio-temporal resolution in nanotechnology, stochastic energetics develops a framework for quantifying individual realizations of a stochastic process on the mesoscopic scale of thermal fluctuations. This is needed to answer such novel questions as: Can one cool a drop of water by agitating an immersed nano-particle? How does heat flow if a Brownian particle pulls a polymer chain? Can one measure the free-energy of a system through a single realization of the associated stochastic process? This book will take the reader gradually from the basics to the applications: Part I provides the necessary background from stochastic dynamics (Langevin, master equation), Part II introduces how stochastic energetics describes such basic notions as heat and work on the mesoscopic scale, Part III details several applications, such as control and detection processes, as well as free-energy transducers. It aims in particular at researchers and graduate students working in the fields of nanoscience and technology.

There are both a remote and a proximate history in the development of this book. We would like to acknowledge first the perceptiveness of the technical administrators at RCA Laboratories, Inc. during the 1970s, and in particular Dr. P. N. Yocom. Buoyed up by the financial importance of yttrium oxysulfide: europium as the red phosphor of color television tubes, they allowed us almost a decade of close cooperation aimed at understanding the performance of this phosphor. It is significant that we shared an approach to research in an industrial laboratory which allowed us to avoid the lure of "first-principles" approaches (which would have been severely premature) and freed us to formulate and to study the important issues directly. We searched for a semiquantitative understanding of the properties observed in luminescence, i. e., where energy absorption occurs, where emission occurs, and with what efficiency this conversion process takes place. We were aware that the nonradi ative transition rates found in practice vary enormously with temperature and, for a given activator, with small changes in its environment. We traced the source of this enormous variation to the magnitude of the vibrational overlap integrals, which have strong dependences on the rearrangements occurring during optical transitions and on the vibrational number of the initial electronic state. We were willing to excise from the problem the electronic aspects - the electronic wavefunctions' and their transition integrals -by treating them as parameters to be obtained from the experimental data."

The study of molecular collisions at energies from less than about 100 eV 3 down to a few 10- eV, which is roughly the range of chemical interest, has greatly expanded in the last 10 to 20 years. As in many fields, this activity has been stimulated by parallel advances in theory which have triggered the autocatalytic positive feedback system of experiment challenging theory and vice versa. Possibly the biggest driving force, however, has been the growing awareness that molecular collisions are important in our understanding of na tural and man-made environments. Molecular collision dynamics is now studied in connection with molecular formation in interplanetary space, upper atmo sphere chemistry, plasmas, lasers and fusion reactors, and is crucial for understanding gas-dynamic flow processes, gas-phase chemical reactions and catalysis. Despite the great strides made in studying elementary collisions in laboratory scattering experiments, many of the processes in these areas are too complicated for us to hope ever to study them in detail in the labo ratory. Thus in the long run we shall have to rely on theory. Initially, I think many of us, like myself, had hoped that the development of fast compu ters would outpace the demands on computing time so that "brute force" quan tum-mechanical exact calculations would provide all the answers. Unfortunate ly this has not been the case and efficient approximations are needed. They can be broadly classified as classical, semiclassical or semiquantal."

In the last hundred years benzenoid hydrocarbons have constantly attracted the attention of both experimental and theoretical chemists. In spite of the fact that some of the basic concepts of the theory of benzenoid hydrocarbons have their origins in the 19th and early 20th century, research in this area is still in vigorous expansion. The present book provides an outline of the most important current theoretical approaches to benzenoids. Emphasis is laid on the recent developments of these theories, which can certainly be characterized as a significant advance. Em phasis is also laid on practical applications rather than on "pure" theory. The book assumes only some elementary knowledge of organic and physical chemistry and requires no special mathematical training. Therefore we hope that undergraduate students of chemistry will be able to follow the text without any difficulty. Since organic and physical chemists are nowadays not properly acquaint ed lVith the modern theory of benzenoid molecules, we hope that they will find this book both useful and informative. Our book is also aimed at theoretical chemists, especially those concerned with the "topological" features of organic molecules. The authors are indebted to Dr. WERNER SCHMIDT (Ahrensburg, FRG) for valuable discussions. One of the authors (1. G.) thanks the Royal Norwegian Council for Scientific and Industrial Research for financial support during 1988, which enabled him to stay at the University of Trondheim and write the present book. Trondheim, July 1989 Ivan Gutman Sven J. Cyvin Contents Chapter 1 Benzenoid Hydrocarbons ."

The major reason forpresentingabiblio ultraviolet light, or which make only a casual graphy on fluorescence and phosphorescence reference to the fluorescence technique were can be summed up in one statement: A recent usually rejected. However, occasionally survey showed that twenty-two percent of all papers of this nature were included because chemical and clinical research was uninten fluorescence methods seem to have unusual tionally duplicated. A comprehensive source potential for the problems discussed. Again, if pertinent papers were missed the authors book of fluorescence and phosphorescence would be grateful to have these omissions techniques is therefore needed not only to suggest ideas for future research, but to help called to their attention. The abbreviations of journal names em decrease needless duplication and expense, ployed in this Guide are those used by and thus to promote the development of both disciplines. Chemical Abstracts. Each paper has been The authors hope that researchers new given an alpha-numericalidentification. Sec to fluorescence techniques will appreciate tion A contains papers published in theyears the convenience of this Guide for obtaining 1950-1953, section B the years 1954-1956, data which otherwise could be found only by section C the years 1957-1959, and section reviewing dozens of papers, many difficult to D the years 1960-1964. Section E contains find, and that old hands will find ita valuable papers missed in the original compilation.

A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.

The role of quantum coherence in promoting the e ciency of the initial stages of photosynthesis is an open and intriguing question. Lee, Cheng, and Fleming, Science 316, 1462 (2007) The understanding and design of functional biomaterials is one of today's grand challenge areas that has sparked an intense exchange between biology, materials sciences, electronics, and various other disciplines. Many new - velopments are underway in organic photovoltaics, molecular electronics, and biomimetic research involving, e. g. , arti cal light-harvesting systems inspired by photosynthesis, along with a host of other concepts and device applications. In fact, materials scientists may well be advised to take advantage of Nature's 3. 8 billion year head-start in designing new materials for light-harvesting and electro-optical applications. Since many of these developments reach into the molecular domain, the - derstanding of nano-structured functional materials equally necessitates f- damental aspects of molecular physics, chemistry, and biology. The elementary energy and charge transfer processes bear much similarity to the molecular phenomena that have been revealed in unprecedented detail by ultrafast op- cal spectroscopies. Indeed, these spectroscopies, which were initially developed and applied for the study of small molecular species, have already evolved into an invaluable tool to monitor ultrafast dynamics in complex biological and materials systems. The molecular-level phenomena in question are often of intrinsically quantum mechanical character, and involve tunneling, non-Born- Oppenheimer e ects, and quantum-mechanical phase coherence.

RF Probeheads 1. J. Link, Faellanden, Switzerland The Design of Resonator Probes with Homogeneous Radiofrequency Fields 2. M. Schnall, Philadelphia, PA/USA Probes Tuned to Multiple Frequencies for In-Vivo NMR RF Pulses 3. P.C.M. van Zijl, Rockville, MD/USA; C.T.W. Moonen, Bethesda, MD/USA Solvent Suppression Strategies for In Vivo Magnetic Resonance Spectroscopy 4. M. Garwood, K. Ugurbil, Minneapolis, MN/USA B1 Insensitive Adiabatic RF Pulses 5. P.G. Morris, Nottingham, UK Frequency Selective Excitation Using Phase-Compensated RF Pulses in One andTwo Dimensions 6. S. Mueller, Basel, Switzerland RF Pulses for MultipleFrequency Excitation: Theory and Application Spectrum Analysis 7. R. de Beer, D. van Ormondt, Delft, The Nethelands Analysis of NMR Data Using Time Domain Fitting Procedures 8. E.B. Cady, London, UK Determination of Absolute Concentrations of Metabolites from NMR Spectra

Brillouin-Wigner Methods for Many-Body Systems gives an introduction to many-body methods in electronic structure theory for the graduate student and post-doctoral researcher. It provides researchers in many-body physics and theoretical chemistry with an account of Brillouin-Wigner methodology as it has been developed in recent years to handle the multireference correlation problem. Moreover, the frontiers of this research field are defined.

This volume is of interest to atomic and molecular physicists, physical chemists and chemical physicists, quantum chemists and condensed matter theorists, computational chemists and applied mathematicians.

A researcher trying to predict or interpret spectra of transition metal ionsin possible laser host materials is confronted with a variety of different methods of describing the same physical situation. This book provides a systematic approach to the applied theory of crystal-field interactions of transition metal ions in 49 crystalline hosts that are or show promise of being good laser materials. The tables that make up the main part of the book present the experimentally determined parameters of the 3dN, 4dN, and 5dN transition-metal ions in the second, third, and fourth ionization states. These parameters have been converted to Slater and crystal-field parameters. The book is a source for research workers in laser development and in crystal-field theory, and for graduate students of solid state chemistry and physics.

Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled Dynamics, Spectroscopy, Clusters, and Nanostructures ) deals with the topics of Quantum Dynamics and Spectroscopy, Complexes and Clusters, and Nanostructures and Complex Systems .

This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering."

Any description of the workings of nature by means of measurements and ob servations is beset with the problem of how to cope with an immense amount of information. In physics, it is an established approach to derive basic equations which then serve as cornerstones of what is called a theory of the phenomena. This derivation is based on certain characteristics of the phenomena, the refine ment of which results from a reduction of the amount of empirical information, with the reduction leading to an enhancement of the very characteristics that are sought for in the otherwise seemingly amorphous wealth of data. If physics is mainly concerned with the derivation of equations, lately there has emerged a conceptually different approach, which in a way is equivalent to a reversal of the line of attack: here, the basic equations serve as the point of departure and the aim is to demonstrate that the equations are capable of de to represent the essence of the scribing certain characteristics which are thought phenomenon under investigation. By definition, this variant approach must tran scend the realm of pure physics and could possibly be termed "applied mathe matics" in a broader sense. The phenomena it strives to characterize arise from a range of influences such that a combination of theoretical concepts from physics, chemistry, engineering, biology, etc. , is called for.

Monte Carlo computer simulations are now a standard tool in scientific fields such as condensed-matter physics, including surface-physics and applied-physics problems (metallurgy, diffusion, and segregation, etc. ), chemical physics, including studies of solutions, chemical reactions, polymer statistics, etc., and field theory. With the increasing ability of this method to deal with quantum-mechanical problems such as quantum spin systems or many-fermion problems, it will become useful for other questions in the fields of elementary-particle and nuclear physics as well. The large number of recent publications dealing either with applications or further development of some aspects of this method is a clear indication that the scientific community has realized the power and versatility of Monte Carlo simula tions, as well as of related simulation techniques such as "molecular dynamics" and "Langevin dynamics," which are only briefly mentioned in the present book. With the increasing availability of recent very-high-speed general-purpose computers, many problems become tractable which have so far escaped satisfactory treatment due to prac tical limitations (too small systems had to be chosen, or too short averaging times had to be used). While this approach is admittedly rather expensive, two cheaper alternatives have become available, too: (i) array or vector processors specifical ly suited for wide classes of simulation purposes; (ii) special purpose processors, which are built for a more specific class of problems or, in the extreme case, for the simulation of one single model system."