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Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a'must'for researchers and students wishing to stay up-to-date on current developments in computational chemistry.• Broad coverage of computational chemistry and up-to-date information • The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings • Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. - The only book currently available on COSMO-RS technique - Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics - Includes illustrative examples of the COSMOtherm program

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.• Written by well-known leading experts • Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry• Is the perfect introduction to the field

The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations.- Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory- Many leaders from the field of theoretical chemistry have contributed to the TCC series- Will no doubt become a standard text for scientists in this field.

This book reflects the heights of knowledge of ultrafast chemical processes attained in these early years of the 21st century : the latest research in femtosecond and picosecond molecular processes in Chemistry and Biology, carried out around the world, is described here in more than 110 articles. The results were presented and discussed at the VIth International Conference on Femtochemistry, in Paris, France, from July 6 to July 10, 2003. The articles published here were reviewed by referees selected from specialists in the Femtochemistry community, guaranteeing a collective responsability for the quality of the research reported in the next 564 pages. Femtochemistry is an ever-growing field, where new research areas are constantly opening up, and one which both stimulates and accompanies the development of ultrafast technologies. The increasing interest in femtobiology and chemistry at the frontier with biology is an obvious indicator of the present impact of life sciences in our society. New materials and reactions at surfaces are also some of the relatively new topics that promise rapid developments. New methodologies and technologies for probing and following in real time molecular dynamical phenomena have appeared within the last ten years or so. These methods, based on multidimensional IR spectroscopies, ultrafast X-ray and electron diffraction techniques, are well represented in this book. Of ever-improving performance, they are now applied to the characterization of structural dynamics of an increasing number of chemical and biological systems.This book reports the state of research in Femtochemistry and Femtobiology presented at Paris, at the Maison de la Chimie, in July 2003, representing the tenth anniversary of the conference.• Overview of the most recent research on ultrafast events• Application of new methodologies on chemical and biological systems• Contributions by key players in the field

Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of TopicThe last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field.Why This TitleValence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.

In 1912 Victor Franz Hess made the revolutionary discovery that ionizing radiation is incident upon the Earth from outer space. He showed with ground-based and balloon-borne detectors that the intensity of the radiation did not change significantly between day and night. Consequently, the sun could not be regarded as the sources of this radiation and the question of its origin remained unanswered. Today, almost one hundred years later the question of the origin of the cosmic radiation still remains a mystery.Hess'discovery has given an enormous impetus to large areas of science, in particular to physics, and has played a major role in the formation of our current understanding of universal evolution. For example, the development of new fields of research such as elementary particle physics, modern astrophysics and cosmology are direct consequences of this discovery. Over the years the field of cosmic ray research has evolved in various directions: Firstly, the field of particle physics that was initiated by the discovery of many so-called elementary particles in the cosmic radiation. There is a strong trend from the accelerator physics community to reenter the field of cosmic ray physics, now under the name of astroparticle physics. Secondly, an important branch of cosmic ray physics that has rapidly evolved in conjunction with space exploration concerns the low energy portion of the cosmic ray spectrum. Thirdly, the branch of research that is concerned with the origin, acceleration and propagation of the cosmic radiation represents a great challenge for astrophysics, astronomy and cosmology. Presently very popular fields of research have rapidly evolved, such as high-energy gamma ray and neutrino astronomy. In addition, high-energy neutrino astronomy may soon initiate as a likely spin-off neutrino tomography of the Earth and thus open a unique new branch of geophysical research of the interior of the Earth. Finally, of considerable interest are the biological and medical aspects of the cosmic radiation because of it ionizing character and the inevitable irradiation to which we are exposed. This book is a reference manual for researchers and students of cosmic ray physics and associated fields and phenomena. It is not intended to be a tutorial. However, the book contains an adequate amount of background materials that its content should be useful to a broad community of scientists and professionals. The present book contains chiefly a data collection in compact form that covers the cosmic radiation in the vicinity of the Earth, in the Earth's atmosphere, at sea level and underground. Included are predominantly experimental but also theoretical data. In addition the book contains related data, definitions and important relations. The aim of this book is to offer the reader in a single volume a readily available comprehensive set of data that will save him the need of frequent time consuming literature searches.