The concepts of the Jahn-Teller effect and vibronic coupling are being applied to more and more systems in both chemistry and physics. Aspects of structural chemistry such as the distortion of the nuclear framework to a lower-symmetry conformation have received an increasing attention, as well as the dynamics on the coupled potential energy surfaces.
The Jahn-Teller intersections are now recognized as prototype cases of conical intersections where the nuclear motion is known to be inherently nonadiabatic in nature and interchanges freely between the different potential energy surfaces. In the condensed phase especially, the significance of the Jahn-Teller effect has been increasingly appreciated, following the discovery of superconductivity in the fullerides and of very large ("colossal") magnetoresistance in the manganite perovskites. Indeed, these materials are particularly challenging since the Jahn-Teller interaction competes with electronic correlation effects.
"Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications" provides an in-depth discussion of the Jahn-Teller effect and vibronic interactions as reflected by the contributions presented at the XX International Conference on the Jahn-Teller effect, Fribourg, Switzerland, 2010. The following topics have been treated in a clear and concise way:
Complex topologies of Jahn-Teller effect and conical intersections
Multi-state vibronic interactions on strongly coupled potential energy surfaces
Interplay of vibronic and spin-orbit coupling
Strain in Jahn-Teller systems and cooperative Jahn-Teller effect
Orbital ordering and its relation to ferromagnetism, ferroelectricity and molecular magnets
The Jahn-Teller effect in icosahedral systems
The Jahn-Teller effect and high temperature superconductivity
This book is of interest to a wide audience including academic and industrial theoretical and experimental physicists, chemists, spectroscopists, and crystallographers.
"

The Sixth International Conference on Miniaturized Chemical and Biochemical Analysis Systems, known as /JTAS2002, 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 /JTAS 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, /JTAS'96 held in Basel with 275 participants. The first two meetings were held as informal workshops. From the third workshop, /JTAS'98 (420 participants) held in Banff, the workshop had become a worldwide conference. Participants continued to increase in /JTAS2000 (about 500 participants) held in Enschede and /JTAS2001 (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, /JTAS became an annual symposium. The steering committee meeting held in Monterey, confrrmed the policy of former /JTAS that quality rather than quantity would be the key-point and that the parallel-session format throughout the 3.

Two Symposia on speciation in insects held at the Fourteenth International Congress of Entomology (Canberra, Australia, August 22-30, 1972) are included in this volume. The first, on the more general topic of Genetic Analysis of Speciation Mechanisms, includes four papers on speciation in various groups of Diptera and Orthopteroid insects. The second symposium was devoted to the topic of Evolution in the Hawaiian Drosophilidae; it deals with the explosive speciation of a group of flies with specialized ecological requirements in the complex ecolOgical habitats provided by a recent tropical volcanic archipelago. The Hawaiian Symposium, organized by Professor D. Elmo Hardy, is the latest outcome of a major collaborative research project involving over 20 scientists and about 125 technical assistants over a period of ten years. Some recent books on evolution have taken the standpoint that the funda mental genetic mechanism of speciation is relatively uniform and stereotyped and, in particular, that the 'allopatric' model of its geographic component is universally valid. Certainly, this has been a rather generally accepted viewpoint on the part of students of vertebrate speciation. Workers on speciation in insects have tended, in general, to be less dogmatic and more willing to consider a variety of alternative models of speciation. Thus, in the present volume, several contributions adopt viewpoints which are unorthodox or novel. Only time will tell whether their conclusions will turn out to have been soundly based."

A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.

First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Muller-Plathe.-"

The liquid crystalline state may be identified as a distinct and unique state of matter which is characterised by properties which resemble those of both solids and liquids. It was first recognised in the middle of the last century through the study of nerve myelin and derivatives of cholesterol. The research in the area really gathered momentum, however, when as a result of the pioneering work of Gray in the early 1970's organic compounds exhibiting liquid crystalline properties were shown to be suitable to form the basis of display devices in the electronic products. The study of liquid crystals is truly multidisciplinary and has attached the attention of physicists, biologists, chemists, mathematicians and electronics engineers. It is therefore impossible to cover all these aspects fully in two small volumes and therefore it was decided in view of the overall title of the series to concentrate on the structural and bonding aspects of the subject. The Chapters presented in these two volumes have been organised to cover the following fundamental aspects of the subiect. The calculation of the structures of liquid crystals, an account of their dynamical properties and a discussion of computer simulations of liquid crystalline phases formed by Gay Berne mesogens. The relationships between molecular conformation and packing are analysed in some detail. The crystal structures of liquid crystal mesogens and the importance of their X ray scattering properties for characterisational purposes are discussed.

This book presents the most comprehensive analysis of bonding in polyoxometalates and related oxides based on classical bonding concepts and the bond valence model. Numerous tables and figures underline and illuminate the results, making it a valuable resource.

The French chemist Marcelin Berthelot put forward a classical and by now an often cited sentence revealing the quintessence of the chemical science: "La Chimie cree son objet." This is certainly true because the largest number of molecular compounds were and are continuously synthesized by chemists themselves. However, modern computational quantum chemistry has reached a state of maturity that one can safely say: "La Chimie Theorique cree son objet" as well. Indeed, modern theoretical chemistry is able today to provide reliable results on elusive systems such as short living species, reactive intermediates and molecules which will perhaps never be synthesized because of one or another type of instability. It is capable of yielding precious information on the nature of the transition states, reaction paths etc. Additionally, computational chemistry gives some details of the electronic and geometric structure of molecules which remain hidden in experimental examinations. Hence, it follows that powerful numerical techniques have substantially enlarged the domain of classical chemistry. On the other hand, interpretive quantum chemistry has provided a conceptual framework which enabled rationalization and understanding of the precise data offered either by experiment or theory. It is modelling which gives a penetrating insight into the chemical phenomena and provides order in raw experimental results which would otherwise represent just a large catalogue of unrelated facts.

1. R. Carlson, A. Nordahl: Exploring Organic Synthetic Experimental Procedures 2. S.J. Cyvin, B.N. Cyvin, J. Brunvoll: Enumeration of Benzenoid Chemical Isomers with a Study of Constant-Isomer Series 3. E.Hladka, J. Koca, M. Kratochvil, V. Kvasnicka, L. Matyska, J. Pospichal, V. Potucek: The Synthon Model and the Program PEGAS for Computer AssistedOrganic Synthesis 4. K. Bley, B. Gruber, M. Knauer, N. Stein, I. Ugi: New Elements in the Representation of the Logical Structure of Chemistry byQualitative Mathematical Models and Corresponding Data Structures

Modeling Chemical Systems using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems. The book first discusses the nature of scientific inquiry using models and simulations, and then describes the nature of cellular automata models. It then gives detailed descriptions, with examples and exercises, of how cellular automata models can be used in the study of a wide variety chemical, physical, and biochemical phenomena. Topics covered include models of water itself, solution phenomena, solution interactions with stationary systems, first- and second-order kinetic phenomena, enzyme kinetics, vapor-liquid equilibrium, and atomic and molecular excited-state kinetics. The student experiences these systems through hands-on examples and guided studies. This book is the first of its kind: a textbook and a laboratory manual about cellular automata modeling of common systems in chemistry. The book is designed to be used as a text in undergraduate courses dealing with complex systems and/or as a computational supplement to laboratory courses taught at the undergraduate level. The book includes: - Compact descriptions of a large variety of physical and chemical phenomena - Illustrative examples of simulations, with exercises for further study - An instructor's manual for use of the program The book will be of great value in undergraduate courses in chemistry, physics, biology, applied mathematics, and bioinformatics, and as a supplement for laboratory courses in introductory chemistry, organic chemistry, physical chemistry, medicinal chemistry, chemical engineering and other courses dealing with statistical and dynamic systems. It allows the exploration of a wide range of dynamic phenomena, many of which are not normally accessible within conventional laboratory settings due to limitations of time, cost, and experimental equipment. The book is both a textbook on applied Cellular Automata and a lab manual for chemistry (physics, engineering) courses with lab activity. It would supplement other lab work and be an additonal book the students would use in the course. The authors have assessed the emerging need for this kind of activity in science labs because of the cost of the practical activitites and the frequent failure of some exercises leading to lost didactic value of some experiments. This book is pioneering an alternative that will grow in use. There are no course directors who would use Cellular Automata exclusively. The authors see an emerging interest in this kind of work in courses that contain lab exercises. One such course is the graduate course that Lemont Kier gives in Life Sciences about complexity. He uses many examples and studies from Cellular Automata in the latter part of this course.

In this text the authors develop quantum dynamics of open systems for a wide class of irreversible processes starting from the concept of completely positive semigroups. This unified approach makes the material easily accessible to non-specialists and provides an easy access to practical applications. Written for graduate students, the book presents a wealth of useful examples; in particular, models of unstable and N-level systems are treated systematically and in considerable detail including new types of generated Bloch-equations. The general theory is extensively summarized from abstract dynamical maps to those obtained by a reduction of Hamiltonian dynamics under a Markovian approximation. Various methods of determining semigroup generators and the corresponding master equations are discussed including time-dependent and nonlinear generators. Further topics treated are a generalized H-theorem, quantum detailed balance and return to equilibrium, discrete quantum Boltzmann equation, nonlinear Schrodinger equation, spin relaxation by spin waves, entropy production and its generalization by a measure of irreversibiblity."

On the occasion of the 50th anniversary of the journal Theoretical Chemistry Accounts, leading researchers in theoretical chemistry present current and forward-looking perspectives on major developments in the field. Originally published in the journal, these outstanding contributions are now available in a hardcover print format. This collection will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal.

With contributions from Christopher J. Cramer, Gino A. DiLabio, Filipp Furche, Sophya Garashchuk, Peter M.W. Gill, Hua Guo, So Hirata, Brian K. Kendrick, Hans Lischka, Wenjian Liu, Fernando R. Ornellas, Irina Paci, Kirk A. Peterson, Markus Reiher, Jeffrey R. Reimers, Manuel Smeu, Seiichiro Ten-no, Diego Troya, Donald G. Truhlar, Christoph van Wullen, Dong H. Zhang

"

"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory.

The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field.

The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods.

This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

As semiconductor manufacturers implement copper conductors in advanced interconnect schemes, research and development efforts shift toward the selection of an insulator that can take maximum advantage of the lower power and faster signal propagation allowed by copper interconnects. One of the main challenges to integrating a low-dielectric constant (low-kappa) insulator as a replacement for silicon dioxide is the behavior of such materials during the chemical-mechanical planarization (CMP) process used in Damascene patterning. Low-kappa dielectrics tend to be softer and less chemically reactive than silicon dioxide, providing significant challenges to successful removal and planarization of such materials. The focus of this book is to merge the complex CMP models and mechanisms that have evolved in the past decade with recent experimental results with copper and low-kappa CMP to develop a comprehensive mechanism for low- and high-removal-rate processes. The result is a more in-depth look into the fundamental reaction kinetics that alter, selectively consume, and ultimately planarize a multi-material structure during Damascene patterning.

Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.

This monograph describes and discusses the properties of heterogeneous materials, including conductivity, elastic moduli, and dielectrical constant. The book outlines typical experimental methods, and compares the experimental data and the theoretical predictions. This multidisciplinary book will appeal to applied physicists, materials scientists, chemical and mechanical engineers, chemists, and applied mathematicians.

This volume contains most of the invited lectures of the 2nd Structural Chemistry Indaba on "Molecular Interactions," held at Skukuza, Kruger Park, South Africa, August 3- 8, 1997. While the 1995 conference concentrated more on the principles underlying molecular modeling, like the existence of a molecular shape, this conference centers on molecular interactions or, more generally, on molecules in environments. Unfortunately, it was impossible, for various reasons, to unite all invited lectures in this volume, but nevertheless this collection contains contributions ranging from the fundamental quantum mechanical theory to recent research on organometallic crystals. For a summary, I would like to refer the reader to the introductory chapter by S.O. Sommerer, based on his concluding remarks at the conference. WemerGans for the editors v CONTENTS Intermolecular Interactions ...S. O. Sommerer Intermolecular Bonding ...3 1. C. A. Boeyens Chemical Reactions in the Framework of Single Quantum Systems ...9 A. Amann The Molecule and Its Environment ...25 ...B. T. Sutcliffe Dynamic Aspects of Intermolecular Interactions ...49 ...1. F. Ogilvie Atomic Interactions and the Charge Density ...5 7 ...T. Koritsanszky 71 Cyclometallation of Alkylphosphines M. T. Benson and T. R. Cundari C-H-. *0 Hydrogen Bonds in Organometallic Crystals 83 D. Braga and F. Grepioni The Importance of Intra-and Intermolecular Weak Bonds in Transition Metal Coordination Compounds ...97 P. Comba Relationships between Experiment and Theory in the Study of Intermolecular Interactions ...111 ...

The XII Max Born Symposium has a special character. It was held in honour th of Jan Lopusza nski on the occasion of his 75 birthday. As a rule the Max Born Symposia organized by the Institute of Theoretical Physics at the University of Wroc law were devoted to well-de ned subjects of contemporary interest. This time, however, the organizers decided to make an exception. Lopusza nski's in?uence on and contribution to the development of th- retical physics at Wrocla w University is highly appreciable. His personality and scienti c achievements gave him authority which he used to the best - vantage of the Institute. In fact we still pro t from his knowledge, experience and judgment. Lopusza nski's scienti c activity extended over about half a century. He successfully participated in research on the most important and fascinating issues of theoretical physics. During his scienti c career he met and made friends with many outstanding physicists who shaped theoretical physics to the present form. For this reason, as well as the coincidence of the approaching end of the century, we thought that it would be interesting and instructive to give the symposium a retrospective character. We decided to trust the speakers' judgment and intuition for the choice of subjects for their talks. We just asked them to give the audience the important message based on their knowledge and experience.

The liquid crystalline state may be identified as a distinct and unique state of matter which is characterised by properties which resembles those of both solids and liquids. It was first recognised in the middle of the last century through the study of nerve myelin and derivatives of cholesterol. The research in the area really gathered momentum, however, when as a result of the pioneering work of Gray in the early 1970's organic compounds showing liquid crystalline properties were shown to be suitable to form the basis of display devices in the electronic products. The study of liquid crystals is truly multidisciplinary and has attached the attention of physicists, biologists, chemists, mathematicians and electronics engineers. It is therefore impossible to cover all these aspects fully in two small volumes and therefore it was decided in view of the overall title of the series to concentrate on the structural and bonding aspects of the subject. The Chapters presented in these two volumes have been organised to cover the following fundamental aspects of the subject. The calculation of the structures of liquid crystals, an account of their dynamical properties and a discussion of computer simulations of liquid crystalline phases formed by Gay Berne mesogens. The relationships between molecular conformation and packing are analysed in some detail. The crystal structures of liquid crystal mesogens and the importance of their X ray scattering properties for characterisational purposes are discussed.

Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be predicted to a good level of precision with this ideal gas approach, calculating the entropy contribution to the free energy is problematic, especially as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features. The foundations are then laid for the development of approaches suitable for calculation of condensed phase entropies on the basis of well-established quantum chemical methods. The main emphasis of this work is on realistic systems in solution, which is the most important environment for chemical synthesis. The presented results demonstrate how isolated molecular concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches.

Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules; by Jochen Autschbach, Lucia Nitsch Velasquez, and Mark Rudolph

*

Chiroptical Properties of Charge-Transfer Compounds; by Yoshihisa Inoue, Tadashi Mori

*

G-C content independent long-range charge transfer through DNA; by Tetsuro Majima

*

Induced chirality in porphiryn aggregates: the role of weak and strong interactions; by Roberto Purrello

*

Vibrational circular dichroism spectroscopy of chiral molecules in solution; by Yunjie Xu

*

Magneto-electric properties of self-assembled monolayers of chiral molecules; by Zeev Vager and Ron Naaman

*

Theory of adsorption induced chirality and electron transfer through chiral systems; by Spiros Skourtis and David Beratan

*

Chiral-selective surface chemistry induced by spin-polarized secondary electrons; by Richard Rosenberg"