'Clary's account makes for fascinating reading, not least because of its clear style and copious citation of primary sources and original scientific articles. The author provides a compelling narrative of ... Schroedinger's departure in 1933 from a highly eminent position at the University of Berlin to a precarious, untenured position at Magdalen College ... with political and scientific considerations deftly woven together.' [Read Full Review]ScienceErwin Schroedinger was one of the greatest scientists of all time but it is not widely known that he was a Fellow at Magdalen College, Oxford in the 1930s. This book is an authoritative account of Schroedinger's time in Oxford by Sir David Clary, an expert on quantum chemistry and a former President of Magdalen College, who describes Schroedinger's remarkable life and scientific contributions in a language that can be understood by all. Through access to many unpublished manuscripts, the author reveals in unprecedented detail the events leading up to Schroedinger's sudden departure from Berlin in 1933, his arrival in Oxford and award of the Nobel Prize, his dramatic escape from the Nazis in Austria to return to Oxford, and his urgent flight from Belgium to Dublin at the start of the Second World War.The book presents many acute observations from Schroedinger's wife Anny and his daughter Ruth, who was born in Oxford and became an acquaintance of the author in the last years of her life. It also includes a remarkable letter sent to Schroedinger in Oxford from Adolf Hitler, thanking him for his services to the state as a professor in Berlin. Schroedinger's intense interactions with other great scientists who were also refugees during this period, including Albert Einstein and Max Born, are examined in the context of the chaotic political atmosphere of the time. Fascinating anecdotes of how this flamboyant Austrian scientist interacted with the President and Fellows of a highly traditional Oxford College in the 1930s are a novel feature of the book.A gripping and intimate narrative of one of the most colourful scientists in history, Schroedinger in Oxford explains how his revolutionary breakthrough in quantum mechanics has become such a central feature in 21st century science.

The quantum theory of magnetism is a well-developed part of contemporary solid-state physics. The basic concepts of this theory can be used to describe such important effects as ferromagnetic ordering oflocalized magnetic moments in crystals and ferromagnetism of metals produced by essentially delocalized electrons, as well as various types of mutual orientation of atomic magnetic moments in solids possessing different crystal lattices and compositions. In recent years, the spin-fluctuational approach has been developed, which can overcome some contradictions between "localized" and "itinerant" models in the quantum mechanics of magnetic crystals. These are only some of the principal achievements of quantum magnetic theory. Almost all of the known magnetic properties of solids can be qualitat ively explained on the basis of its concepts. Further developments should open up the possibility of reliable quantitative description of magnetic properties of solids. Unfortunately, such calculations based on model concepts appear to be very complicated and, quite often, not definite enough. The rather small number of parameters of qualitative models are usually not able to take into account the very different types of magnetic interactions that appear in crystals. Further development of magnetic theory requires quantitative information on electronic wave function in the crystal considered. This can be proved by electronic band structure and cluster calculations. In many cases the latter can be a starting point for quantitative calculations of parameters used in magnetic theory."

Mechanism of charge transport in organic solids has been an issue of intensive interests and debates for over 50 years, not only because of the applications in printing electronics, but also because of the great challenges in understanding the electronic processes in complex systems. With the fast developments of both electronic structure theory and the computational technology, the dream of predicting the charge mobility is now gradually becoming a reality. This volume describes recent progresses in Prof. Shuai's group in developing computational tools to assess the intrinsic carrier mobility for organic and carbon materials at the first-principles level. According to the electron-phonon coupling strength, the charge transport mechanism is classified into three different categories, namely, the localized hopping model, the extended band model, and the polaron model. For each of them, a corresponding theoretical approach is developed and implemented into typical examples.

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."

The fifth volume in this series is focused on the chemical and physical interactions between rocks undergoing metamorphism and the fluids that they generate and that pass through them. The recognition that such pro cesses can profoundly affect the course of metamorphism has resulted in a number of recent papers and we consider that it is time for a review by some of the interested parties. We hope our selection of contributors provides an adequate cross section and demonstrates some of the flavor of this rapidly developing field. A cursory examination of the volume will reveal that there are widely divergent opinions on the compositions of metamorphic fluids and on the ways in which they interact physically and chemically with the rocks through which they pass. Since our own views are extensively discussed in Chapters 4 and 8, we leave the reader to determine his own brand of the "truth. " We wish to thank D. Bird, S. Bohlen, D. Carmichael, G. Flowers, C. Foster, C. Graham, E. Perry, J. Selverstone, R. Tracy, J. Valley, and R. Wollast for their chapter reviews. Thanks are also due C. Cheverton for her editorial assistance, and the helpful staff at Springer-Verlag New York."

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.

During the last decade there has been a renewed interest in research on supramolecular assemblies in solutions, such as micelles and microemulsions, not only because of their extensive applications in industries dealing with catalysts, detergency, biotechnology, and enhanced oil recovery, but also due to the development of new and more powerful experimental and theoretical tools for probing the microscopic behavior of these systems. Prominent among the array of the newly available experimental techniques are photon correlation spectroscopy, small-angle neutron and X-ray scattering, and neutron spin-echo and nuclear magnetic resonance spectroscopies. On the theoretical side, the traditionally emphasized thermodynamic approach to the study of the phase behavior of self-assembled systems in solutions is gradually being replaced by statistical mechanical studies of semi-micro scopic and microscopic models of the assemblies. Since the statistical mechanical approach demands as its starting point the microscopic struc tural information of the self-assembled system, the experimental determina tion of the structures of micelles and microemulsions becomes of paramount interest. In this regard the scattering techniques mentioned above have played an important role in recent years and will continue to do so in the future. In applying the scattering techniques to the supramolecular species in solution, one cannot often regard the solution to be ideal. This is because the inter-aggregate interaction is often long-ranged since it is coulombic in nature and the interparticle correlations are thus appreciable."

The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study or research. The learning features provided, including exercises at the end of every chapter and online multiple-choice questions, encourage active learning and promote understanding. Moreover, cutting-edge examples and applications throughout the texts show the relevance to current research and industry of the chemistry being described. Computational Chemistry provides a user-friendly introduction to this powerful way of characterizing and modelling chemical systems. This primer provides the perfect introduction to the subject, leading the reader through the basic principles before showing the variety of ways in which computational chemistry is applied in practice to study real molecules, all illustrated by frequent examples. Online Resource Centre The Online Resource Centre to accompany Computational Chemistry features: For registered adopters of the text: * Figures from the book available to download For students: * Multiple-choice questions for self-directed learning

Our understanding of the quantitative aspects of free radical chemistry and the involvement of radicals in such areas as biology, medicine, the environment, etc., has developed spectacularly over recent years, yet the various topics are commonly discussed separately, in specific meetings and specialised publications. Free Radicals in Biology and Environment draws together two important areas of free radical chemistry, using as a bridge the fundamental physical chemistry of free radicals (spectroscopic detection of free radicals, evaluation of absolute rate constants, elucidation of mechanisms of free radical reactions and catalysis, photochemical and radiation processes, etc.). The most relevant topics covered are the EPR detection of radicals in biochemical systems and in pollutant formation and degradation, oxidation processes in biology and in the troposphere, radiation and induced damage, and atmospheric pollutants arising from incomplete combustion. Also covered are the chemistry and biochemistry of nitric oxide and peroxynitrite, the chemistry and biochemistry of DNA radicals, the role of radicals in myeloperoxidase, lignineperoxidase, radicals and cardiovascular injury, radiation and the fragmentation of cells and tissues.

Structure-Based Drug Design brings together scientists working on different aspects of the subject, demonstrating the necessary collaboration and interdisciplinary approach to this complex area. The focus is on X-ray crystallographic and computational approaches. The general aspects of these approaches are introduced in the first six articles. The remaining articles provide examples of the application of X-ray crystallography, molecular modelling, molecular dynamics, QSAR, database analysis, and homology modelling. The papers cover a wealth of interesting problems in the design of new and enhanced pharmaceuticals.

Providing the quantum-mechanical foundations of chemical bonding, this unique textbook emphasizes key concepts such as superposition, degeneracy of states and the role of the electron spin. An initial, concise and compact presentation of the rudiments of quantum mechanics enables readers to progress through the book with a firm grounding. Experimental examples are included to illustrate how the abstract concepts are manifest in real systems.

This monograph describes and discusses the properties of heterogeneous materials, comparing two fundamental approaches to describing and predicting materials properties. This multidisciplinary book will appeal to applied physicists, materials scientists, chemical and mechanical engineers, chemists, and applied mathematicians.

This is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code.

Using the spin-Hamiltonian formalism the magnetic parameters are introduced through the components of the Lambda-tensor involving only the matrix elements of the angular momentum operator. The energy levels for a variety of spins are generated and the modeling of the magnetization, the magnetic susceptibility and the heat capacity is done. Theoretical formulae necessary in performing the energy level calculations for a multi-term system are prepared with the help of the irreducible tensor operator approach. The goal of the programming lies in the fact that the entire relevant matrix elements (electron repulsion, crystal field, spin-orbit interaction, orbital-Zeeman, and spin-Zeeman operators) are evaluated in the basis set of free-atom terms. The modeling of the zero-field splitting is done at three levels of sophistication. The spin-Hamiltonian formalism offers simple formulae for the magnetic parameters by evaluating the matrix elements of the angular momentum operator in the basis set of the crystal-field terms. The magnetic functions for dn complexes are modeled for a wide range of the crystal-field strengths.

Reinvigorated by advances and insights the quantum theory of irreversible processes has recently attracted growing attention.

This volume introduces the very basic concepts of semigroup dynamics of open quantum systems and reviews a variety of modern applications. Originally published as Volume 286 (1987) in Lecture in Physics, this volume has been newly typeset, revised and corrected and also expanded to include a review on recent developments.

Any study on the historical evolution of nations and countries points out the decisive importance of productivity trends. We are all very familiar with the main evolution which started with a hunting society at the dawn of civilization, then moved to an agricultural society, and quickly to craftsmanship and com merce. The beginning of the industrial society dates back to the end of the eighteenth century in England, with the introduction of the assembly line in the textile and smelting industries. However, in the last few decades, we are becoming more and more acutely aware of the paramount importance of the production of "information." Indeed, according to a few economists today, we should be classified as living in an information society which has superseded the industrial society. At this point it simply becomes necessary to talk about the computer informa tion industry, which is more and more pervading our lives, from the personal computer, to the workstation, to information networks and electronic mail, to the blueprint executed by robots, to the supercomputer necessary in any major scientific and engineering task. The computer has already brought about a momentous change in the production line - less and less man-size, more and more robot-size. But this rush to tech nical innovation has not stopped at this point. Artificial intelligence and expert systems are becoming a more and more important factor for production by many enterprises and activities."

Transition metal catalysis belongs to the most important chemical research areas because a ubiquitous number of chemical reactions are catalyzed by transition metal compounds. Many efforts are being made by industry and academia to find new and more efficient catalysts for chemical processes. Transition metals play a prominent role in catalytic research because they have been proven to show an enormous diversity in lowering the activation barrier for chemical reactions. For many years, the search for new catalysts was carried out by trial and error, which was costly and time consuming. The understanding of the mechanism of the catalytic process is often not very advanced because it is difficult to study the elementary steps of the catalysis with experimental techniques. The development of modern quantum chemical methods for calculating possible intermediates and transition states was a breakthrough in gaining an understanding of the reaction pathways of transition metal catalyzed reactions. This volume, organized into eight chapters written by leading scientists in the field, illustrates the progress made during the last decade. The reader will obtain a deep insight into the present state of quantum chemical research in transition metal catalysis.

In Periodic Nanostructures, the authors demonstrate that structural periodicity in various nanostructures has been proven experimentally. The text covers the coalescence reactions, studied by electronic microscopy, and shows that the nanoworld is continuous, giving rise to zero- (fullerenes), one- (tubules), two-(graphite) and three-(diamond, spongy carbon) dimensional carbon allotropes.

The authors explore foam-like carbon structures, which relate to schwarzites, and which represent infinite periodic minimal surfaces of negative curvature. They show that these structures contain polygons (with dimensions larger than hexagons w.r.t. to graphite) that induce this negative curvature. The units of these structures appear as nanotube junctions (produced via an electron beam) that have wide potential molecular electronics applications. Self-assembled supramolecular structures (of various tessellation) and diamond architectures are also proposed. The authors propose that the periodicity of close repeat units of such structures is most evident not only in these formations but also present in all of the carbon allotropes. It is also shown that depending on the lattice tessellation, heteroatom type, and/or doping, metal nanostructures (nanotubes in particular) can display both metallic and semiconductor characteristics. Therefore, their properties can be manipulated by chemical functionalization. The authors therefore suggest that nanostructures have heralded a new generation of nanoscale biological, chemical, and physical devices.

The text also provides literature and data on the field of nanostructure periodicity and the authors own results on nanostructure building and energy calculations as well as topological characterization by means of counting polynomials of periodic nanostructures. The aromaticity of various coverings of graphitic structures is also discussed.

This book is aimed at scientists working in the field of nanoscience and nanotechnology, Ph.D. and MSc. degree students, and others interested in the amazing nanoarchitectures that could inspire the cities of the future."

This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2006. The reports cover all fields of computational science and engineering ranging from CFD via computational physics and chemistry to computer science with a special emphasis on industrially relevant applications. The book comes with illustrations and tables.

The discussions and plans on all scienti?c, advisory, and political levels to realize an even larger "European Supercomputer" in Germany, where the hardware costs alone will be hundreds of millions Euro - much more than in the past - are getting closer to realization. As part of the strategy, the three national supercomputing centres HLRS (Stuttgart), NIC/JSC (Julic ] h) and LRZ (Munich) have formed the Gauss Centre for Supercomputing (GCS) as a new virtual organization enabled by an agreement between the Federal Ministry of Education and Research (BMBF) and the state ministries for research of Baden-Wurttem ] berg, Bayern, and Nordrhein-Westfalen. Already today, the GCS provides the most powerful high-performance computing - frastructure in Europe. Through GCS, HLRS participates in the European project PRACE (Partnership for Advances Computing in Europe) and - tends its reach to all European member countries. These activities aligns well with the activities of HLRS in the European HPC infrastructure project DEISA (Distributed European Infrastructure for Supercomputing Appli- tions) and in the European HPC support project HPC-Europa. Beyond that, HLRS and its partners in the GCS have agreed on a common strategy for the installation of the next generation of leading edge HPC hardware over the next ?ve years. The University of Stuttgart and the University of Karlsruhe have furth- more agreed to bundle their competences and resources."

The book offers new concepts and ideas that broaden reader 's perception of modern science.

Internationally established experts present the inspiring new science of complexity, which discovers new general laws covering wide range of science areas.

The book offers a broader view on complexity based on the expertise of the related areas of chemistry, biochemistry, biology, ecology, and physics.

Contains methodologies for assessing the complexity of systems that can be directly applied to proteomics and genomics, and network analysis in biology, medicine, and ecology.

Essentially, Orientations and Rotations treats the mathematical and computational foundations of texture analysis. It contains an extensive and thorough introduction to parameterizations and geometry of the rotation space. Since the notions of orientations and rotations are of primary importance for science and engineering, the book can be useful for a very broad audience using rotations in other fields.

Explicitly Correlated Wave Functions in Chemistry and Physics is the first book devoted entirely to explicitly correlated wave functions and their theory and applications in chemistry and molecular and atomic physics. Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance.
The book covers a wide range of methods based on explicitly correlated functions written by leaders in the field, including Kutzelnigg, Jeziorski, Szalewicz, Klopper and Noga. The book begins with a chapter on the theory of electron correlation and then the following three chapters describe different types of functions that can be used to solve the electronic Schrodinger equation for atoms and molecules. The book goes on to discuss the effects that go beyond the Born-Oppenheimer approximation, theory of relativistic effects, solution of the Dirac-Colomb equation, and relativistic correction using ECG functions. The last part of the book reviews applications of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms and nuclear dynamics of the hydrogen molecular ion.
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