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.

"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.

In 1965 a book by P. Bartlett appeared under the title "The Nonclassical Ions" 1). The book is a collection of papers reprinted from various journals. The many reviews that have appeared since 2-22) are either antiquated (the book published in 1972 12) covers the literature mainly before 1968) or relatively biased (e.g., 3.4,10" on brief 2, 7,11). This review attempts to discuss the various points of view on the "nonclassical" carbocations. The main point is to establish the relative role of "nonclassical" and "classical" ions in various chemical processes. The author has followed P. Bartlett's advice 1) that when setting forth the achievements of the human mind one should see how we came to the modern understanding of a given problem (" ... how we know what we know"). The theory of "nonclassical" ions offers an explanation of many unique chemical, stereochemical and kinetic peculiarities of bicyclic compounds. It has expanded our knowledge on chemical bonds in carbocations by introducing electron-deficient bonds (as in boron hydrides). It has accounted for many rearrangements of stable cations. As a "side" result our knowledge has been extended about ionization processes in a solution, as well as about stereochemical methods. 2 Main Terms of Nonclassical Carbocations In 1939 Hevell, Salas and Wilson 23) assumed an intermediate, "bridge" ion 2 to be formed when camphene hydrochloride 1 is rearranged into isobornyl chloride 3. This happened 17 years after Meerwein first postulated the intermediate formation of "carbonium" ions in chemical reactions.

Over the past 40 years, Rotational Isomeric State (RIS) models for hundreds of polymer structures have been developed. The RIS approach is now available in several software packages. The user is often faced with the time-consuming task of finding appropriate RIS parameters from the literature. This book aims at easing this step by providing a comprehensive overview of the models available. It reviews the literature from the first applications of RIS models to the end of 1994, comprises synthetic as well as naturally orccuring macromolecules, and tabulates all the pertinent features of published models. It will help readers, even when not very familiar with the method, to take advantage of this computationally efficient way of assessing the conformational properties of macromolecular systems.

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."

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

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."

When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow. What has since come to be known as computational chemistry was just beginning. There followed a long period in which the fundamental theory of the "golden age" (1925-1935) was extended and refined and in which the dreams of the early practitioners were gradually turned into hard arithmetic reality. As a still-computing survivor from the early postwar days now enjoying the benefits of unbelievably improved hardware, I am glad to contribute a foreword to this series and to have the opportunity of providing a little historical perspective. After the Brunsviga came the electromechanical machines of the late 1940s and early 1950s, and a great reduction in the burden of calculating molecular wavefunctions. We were now happy. At least for systems con taining a few electrons it was possible to make fully ab initio calculations, even though semiempirical models remained indispensable for most molecules of everyday interest. The 1950 papers of Hall and of Roothaan represented an important milestone along the road to larger-scale non empirical calculations, extending the prewar work of Hartree and Fock from many-electron atoms to many-electron molecules-and thus into "real chemistry."

Quantum Chemistry the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

This fourth edition contains a few additional figures. Otherwise only typographical er rors have been removed. The final chapter on Fundamentals of the Quantum Theory of Chemical Bonding is continued in an extended way in the textbook Molecular Physics and Elements of Quantum Chemistry by the same authors. This book contains, in particular, a profound presentation of group theory as applied to atoms and molecules. Furthermore, the in teraction between atoms and molecules and light is treated in detail. We thank again Springer-Verlag, in particular Dr. H.1. Kblsch and Mr. C.-D. Bachem for their excellent cooperation as always, and Prof. W. D. Brewer for his con tinuous support in translating our German text. Stuttgart, February 1994 H. Haken H. C. Wolf Preface to the Third Edition The second edition of this book again enjoyed a very positive reception from both uni versity teachers and students. In this edition we have removed all of the typographical errors that came to our attention. In order to keep the book as current as possible, new developments in the direct observation of individual atoms in electromagnetic traps (Paul traps) and of atoms in molecules on solid surfaces using the scanning tunnel microscope have been added to this edition.

Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics.

This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.

In a way the MOTECC-89 project started in the early sixties at the IBM Research Laboratory in San Jose, California. The six years of post-doctoral research, first with Giulio Natta on conductive polymers, with Michael Kasha on spin-orbit effects, with Kenneth S. Pitzer on high temperature molecules and thermo dynamics and with R. S. Mulliken in the quantum chemistry of small molecules had demonstrated pragmatically the importance of a broad-based research and also let me taste some of the excitement to be derived from interdisciplinarity. Thus when I started to gather a department in the newly opened IBM Research Laboratory in San Jose, California, I purposely named it "Large Scale Scientific Computation Department," avoiding reference to chemistry, physics, statistical mechanics or fluid dynamics, which were our main tasks. In the sixties interdisciplinarity was more and more recognized as a most important if not nec essary avenue to cope with the technical needs of our society. However, at that time interdisciplinarity was synonymous with "team work," and true interdisciplinarity was a formidably difficult objective. Although I headed an excellent group of scientists with different backgrounds and there was much progress and creativity, still each one of us was more or less conducting his own research in his own field with occasional cross-field partnerships and with some of the computational techniques as our common base. Later, in 1974, I made a second attempt, this time starting a new department at the Donegani Institute, Montedison, in Novara, Italy."

Strutural Analysis of Point Defects in Solids introduces the principles and techniques of modern electron paramagnetic resonance (EPR) spectroscopy essentialfor applications to the determination of microscopic defect structures. Investigations of the microscopic and electronic structure, and also correlations with the magnetic propertiesof solids, require various multiple magnetic resonance methods, such as ENDOR and optically detected EPR or ENDOR. This book discusses experimental, technological and theoretical aspects of these techniques comprehensively, from a practical viewpoint, with many illustrative examples taken from semiconductors and other solids. The nonspecialist is informed about the potential of the different methods, while the researcher faced with the task of determining defect structures isprovided with the necessary tools, together with much information on computer-aided methods of data analysis and the principles of modern spectrometer design.

Supramolecular chemistry has been defined by J.-M. Lehn as "a highly interdisciplinary field of science covering the chemical, physical, and biological features of chemical species of higher complexity, that are held together and organized by means of intermolecular (noncovalent) binding interactions" (Science, 1993). Recognition, reactivity, and transport represent three basic functional features, in essence dynami s, which may be translated into structural features. The purpose of the NATO workshop which took place september 1-5, 1993 at the Bischenberg (near Strasbourg) was to present computations which may contribute to the atomic level understanding of the structural and thermodynamical features involved in the processes of molecular recognition and supramolecular organization. of "supra-molecular modeling." Other The main focus was therefore, on the many facets applications of computers in chemistry, such as automation, simulation of processes, procedures for fitting kinetic or thermodynamic data, computer assisted synthetic strategies, use of data bases for structure elucidation or for bibliographic searches, have an obvious impact in supramolecular chemistry as well, but were not presented at the workshop.

This volume contains papers presented at the Thirteenth Taniguchi Symposium on the Theory of Condensed Matter, which was held at Kashikojima (in Ise Shima National Park), Japan, from 6th to 9th November, 1990. The topic of the symposium was Molecular Dynamics Simulations. The general objective of this series of the Taniguchi Symposia is to encour age developing fields of great promise in condensed matter physics. Our theme, molecular dynamics (MD) simulations, certainly fulfills this requirement, be cause the field is developing at a remarkable pace and its future is considered almost boundless. It was in the 1950s that the original idea of the MD methods was first pro posed and applied to the study of physical systems composed of many particles. In fact, the invention of the MD techniques occurred soon after the construction of the first computers. For almost 35 years since then, MD methods, together with Monte Carlo methods, have played major parts in the drama of computer simulations. The triumph of MD simulations is not confined to numerical aspects of detailed analyses of physical systems. MD simulations have verified some un expected facts and introduced some new concepts, all of which had never been predicted previously from analytical theories. The occurrence of the Alder tran sition in a system of repulsive particles and the behavior of the long-time tails of the velocity autocorrelation function for a liquid are just two examples of the results achieved by means of MD studies."