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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
Localization 1. C.S. Bosch, J.J.H. Ackerman, St. Louis, MO/USA SurfaceCoil Spectroscopy 2. P. Styles, Oxford, UK Rotating Frame Spectroscopyand Spectroscopic Imaging 3. P.A. Bottomley, Schenectady, NY/USA DepthResolved Surface Coil Spectroscopy (Dress) 4. R.J. Ordidge, J.A. Helpern, Detroit, MI/USA Image Guided Volume Selective Spectroscopy: A Comparison of Techniques for In-Vivo 31P NMR Spectroscopy of Human Brain 5. M. Decorps, D. Bourgeois, Grenoble, France Localized Spectroscopy Using Static Magnetic Field Gradients: Comparison of Techniques 6. J.A. den Hollander, P.R. Luyten, Ad J.H. Marien, Best, The Netherlands 1H NMR Spectroscopy and Spectroscopic Imaging of the Human Brain Spectral Editing and Kinetic Measurements 7. H.P. Hetherington, Birmingham, AL/USA Homo- and Heteronuclear Editing in Proton Spectroscopy 8. D. Freeman, R. Hurd, Fremont, CA/USA Metabolite Specific Methods Using Double Quantum Coherence Transfer Spectroscopy 9. B.A. Berkowitz, Research Triangle Park, NC/USA Two-Dimensional Correlated Spectroscopy In-Vivo 10. G. Navon, Tel Aviv, Israel; T. Kushnir, Tel Hashomer, Israel; N. Askenasy, O. Kaplan, Tel Aviv, Israel Two-Dimensional 31P-1H Correlation Spectroscopy in Intact Organs and Their Extracts 11. M. Rudin, A. Sauter, Basel, Switzerland Measurement of Reaction Rates In Vivo Using Magnetization Transfer Techniques
Isolated Cells and Perfused Organs 1. O. Kaplan, P.C.M. van Zijl, J.S. Cohen, Washington, DC/USA NMR Studies of Metabolism of Cells and Perfused Organs Individual Nuclei 2. S.R. Williams, London, UK In Vivo Proton Spectroscopy: Experimental Asoects and Potential 3. N. Beckmann, Basel, Switzerland In Vivo 13C Spectroscopy in Humans 4. M.J.W. Prior, R.J. Maxwell, J.R. Griffiths, London, UK Fluorine - 19F NMR Spectroscopy and Imaging In Vivo 5. J.S. Ingwall, Boston, MA/USA Measuring Cation Movements Across the Cell Wall Using NMR Spectroscopy: Sodium Movements in Striated Muscle 6. M. Rudin, A. Sauter, Basel, Switzerland In Vivo Phosphorus-31 NMR: Potential and Limitations
Progress made during the last few years in nonlinear optics and quantum electronics has significantly increased our understanding of the interactionbetween light and matter. Of great importance are third-order nonlinear Raman techniques such as CARS, RIKES, SRS, and DFWM. This book reflects the state of the art in coherent Raman spectroscopy. The contributions together provide an overview of the various Raman techniques that make available information about the fine structure of molecular energy levels, the collisional dynamics of atoms and molecules, and processes of internal energy disipation. Some of the contributions also report on the application of local, nonperturbing diagnosic methods forthe determination of parameters such as composition, temperature, density, velocity, and energy distribution between the internal degrees of freedom.
Modern Methods of Plant Analysis When the handbook Modern Methods of Plant Analysis was first introduced in 1954 the considerations were: 1. the dependence of scientific progress in biology on the improvement of existing and the introduction of new methods; 2. the difficulty in finding many new analytical methods in specialized journals which are normally not accessible to experimental plant biologists; 3. the fact that in the methods sections of papers the description of methods is frequently so compact, or even sometimes so incomplete that it is difficult to reproduce experiments. These considerations still stand today. The series was highly successful, seven volumes appearing between 1956 and 1964. Since there is still today a demand for the old series, the publisher has decided to resume publication of Modern Methods of Plant Analysis. It is hoped that the New Series will be just as acceptable to those working in plant sciences and related fields as the early volumes undoubtedly were. It is difficult to single out the major reasons for success of any publication, but we believe that the methods published in the first series were up-to-date at the time and presented in a way that made description, as applied to plant material, complete in itself with little need to consult other publications. Contributing authors have attempted to follow these guidelines in this New Series of volumes.
Quantum mechanics and the Schrodinger equation are the basis for the de scription of the properties of atoms, molecules, and nuclei. The development of reliable, meaningful solutions for the energy eigenfunctions of these many is a formidable problem. The usual approach for obtaining particle systems the eigenfunctions is based on their variational extremum property of the expectation values of the energy. However the complexity of these variational solutions does not allow a transparent, compact description of the physical structure. There are some properties of the wave functions in some specific, spatial domains, which depend on the general structure of the Schrodinger equation and the electromagnetic potential. These properties provide very useful guidelines in developing simple and accurate solutions for the wave functions of these systems, and provide significant insight into their physical structure. This point, though of considerable importance, has not received adequate attention. Here we present a description of the local properties of the wave functions of a collection of particles, in particular the asymptotic properties when one of the particles is far away from the others. The asymptotic behaviour of this wave function depends primarily on the separation energy of the outmost particle. The universal significance of the asymptotic behaviour of the wave functions should be appreciated at both research and pedagogic levels. This is the main aim of our presentation here."
In 1989, the Swiss Society for Optics and Electron Microscopy (Schweizerische Gesellschaft fOr Optik und Elektronenmikroskopie - Societe Suisse d'Optique et de Microscopie Electronique), formerly founded as "Schweizerisches Komitee fOr Optik -Comite Suisse d'Optique" could celebrate its 40th anniversary. Already during and mainly just after World War II the then newly invented electron microscopy was introduced also in Switzerland and its importance quickly increased. In 1955, our Society was split into two sections, i.e. for Optics and for Electron Microscopy, both with their own secretaries. Other foreign Societies for electron microscopy in Europe and all over the world have celebrated their anniversaries in the last few years and held reviews at these occasions. In view of this and facing the fact that many of the pioneers and founders of our Society might help to record the history of electron microscopy in our country, the board of SGOEM-SSOME has decided to have a short review of its history written and published. This short review has now developed into a book. viii I would like to thank here all the authors, who have contributed to this volume very much. My special thanks go to Prof. Dr.John R. GOnter, without whose circumspective and energetic work this review of the history of electron microscopy in Switzerland would never have appeared.
"How does a photon get into an atom?" This question puzzled not
only leading scientists, e.g. Schrodinger and Heisenberg. It is
still asked by students. And it is, indeed, a key question of
quantum mechanics.
The second edition of this volume has been extensively revised. A different version of Chap. 7, reflecting recent significant progress in understanding of spatiotempo ral chaos, is now provided. Much new material has been included in the sections dealing with intermittency in birth-death models and noise-induced phase transi tions. A new section on control of chaotic behavior has been added to Chap. 6. The subtitle of the volume has been changed to better reflect its contents. We acknowledge stimulating discussions with H. Haken and E. Scholl and are grateful to our colleagues M. Bar, D. Battogtokh, M. Eiswirth, M. Hildebrand, K. Krischer, and V. Tereshko for their comments and assistance. We thank M. Lubke for her help in producing new figures for this volume. Berlin and Moscow A. s. Mikhailov April 1996 A. Yu. Loskutov Preface to the First Edition This textbook is based on a lecture course in synergetics given at the University of Moscow. In this second of two volumes, we discuss the emergence and properties of complex chaotic patterns in distributed active systems. Such patterns can be produced autonomously by a system, or can result from selective amplification of fluctuations caused by external weak noise."
This phonon atlas presents a collection of phonon-dispersion and density-of states curves of more than a hundred insulating crystals. It grew out of an appendix to a handbook article on phonon spectra 2.1J from which it was fin ally separated mainly because this phonon atlas provides a rather self-con tained tool for every scientist who is working in the field of dynamical properties of solids. He often may find it' useful to have a handy documen tation of the experimental phonon dispersion curves which have been measured so far, together with information on calculated dispersion relations and densities of states. The book will be found to be incomplete by readers who are interested not only in phonon frequencies of a specific crystal but would also like to know about related properties such as elastic and dielectric constants. This is, at the present time, beyond the scope of this volume, but the authors would welcome all suggestions and criticism which could be considered for a forth coming edition. Furthermore, we would be pleased to provide interested readers with information about phonon spectra which came to our knowledge after completion of the manuscript. On the other hand, we will be most grateful for all information about phonon dispersion curves which is missing in our collection or new data for further editions."
Initiation of cancer in the cell is experimentally related to
action of chemicals and radiation. For understanding the first
steps of this interaction, approved methods from quantum theory and
solid state physics are applied by the authors.
Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.
Our aim in this book is to present and enlarge upon those aspects of parallel computing that are needed by practitioners of computational science. Today al most all classical sciences, such as mathematics, physics, chemistry and biology, employ numerical methods to help gain insight into nature. In addition to the traditional numerical methods, such as matrix inversions and the like, a whole new field of computational techniques has come to assume central importance, namely the numerical simulation methods. These methods are much less fully developed than those which are usually taught in a standard numerical math ematics course. However, they form a whole new set of tools for research in the physical sciences and are applicable to a very wide range of problems. At the same time there have been not only enormous strides forward in the speed and capability of computers but also dramatic new developments in computer architecture, and particularly in parallel computers. These improvements offer exciting prospects for computer studies of physical systems, and it is the new techniques and methods connected with such computer simulations that we seek to present in this book, particularly in the light of the possibilities opened up by parallel computers. It is clearly not possible at this early stage to write a definitive book on simulation methods and parallel computing."
Considering aspects of symmetry rules in chemistry, one is faced with con tradictory terms as for example, "90 % concertedness" sometimes being used in literature. To accept conservation of orbital symmetry to be as controlled as inversion by alternative principles seems far more promising. The intention of this book is aimed at introducing a qualitative understanding of phase rela tions in electromagnetic interactions. Avoiding one-sided dogmatism we tried to demonstrate the importance of alternative principles as guidelines to the evolution of alternative order in chemical systems. Passing through the jungle of information it became extremly important to control again and again our insights into the ordering phenomena by experi ments under conditions as coherent as possible. We became more aware of the fact that chemistry - the science of "becoming" in complex systems - can not be understood by mechanistic details, i. e. THROUGHPUT-studies alone, because the mechanism is only true for the special system under inves tigation and does not offer a tool for the evolution of opposite order. We had to accept chemistry as a mediator between molecular physics and general epistemology. This quite unusual combination was directed by excel lent teachers and the realizations were made possible by enthusiastic, open minded coworkers (see references). The next target we will strive for on this journey will be to quantify the alternative principles, that means obtaining the order parameters of H. Haken (e. g. in asymmetric synthesis).
In this text experts review experimental studies that directly reveal the relationship between the atomic structure and physical behavior of high-Tc superconductors. The thorough discussion centers on twins, twin boundaries, the vortex lattice, and magnetic and mechanical properties in connection with structural imperfections. Particular attention is paid to the role of the oxygen atom in the Y-Ba-Cu-O and La-Cu-O species. The experimental methods evaluated include electron and X-ray diffraction, electron microscopy, and M-ssbauer spectroscopy. This book makes extraordinarily valuable data obtained at the Institute of Solid State Physics at Chernogolovka accessible to the wider international community of researchers in superconductivity.
In recent years there has been growing interest in the nucleon-nucleon correl ations inside nuclei. In many respects the motions of the nucleons can be very well described by an overall mean field, so that the motion of each nucleon is governed by the mean field due to all the other nucleons. This concept underlies the Fermi-gas, Hartree-Fock and shell models and has enabled a range of nuclear properties to be calculated, often to surprising accuracy. It gradually became clear, however, that these mean-field models are limited by the effects due to the very strong interactions between the nucleons that occur at short distances; these are the short-range correlations. They are responsible for instance for the high-momentum components in the nucleon momentum dis tribution, and prevent the simultaneous description of the nuclear density and momentum distributions by the same mean field. It thus becomes necessary to develop methods for including the effects of nucleon correlations in nuclei, and these are the main subject of this book. Some related problems of nuclear structure were discussed in an earlier book by the same authors: Nucleon Momentum and Density Distributions in Nuclei (Clarendon Press, Oxford, 1988). The main aim of that book was to study the effects of nucleon-nucleon correlations, both short-range and tensor, on the nucleon momentum distribution, which is particularly sensitive to these correl ations, and on the nucleon density distribution."
Plasma Spectroscopy systematically develops the foundations of spectroscopy for plasmas subjected to quasi-monochromatic electric fields in the microwave or visible range. Such fields may be due to longitudinal Langmuir waves or low hybrid oscillations, which are excited in pulsed discharged or by high-current beams of charged particles. Even more important are the transverse fields present in the plasmas of tokamaks, laser fusion, and technological microwave discharges. This book is intended for researchers dealing with plasma spectroscopy, plasma diagnostics, high frequency and microwave discharges, laser induced discharges, particle and laser-beam interactions with plasmas, controlled fusion, and ionospheric and astrophysical plasmas. It describes methods for measuring the field and plasma parameters and discusses their practical application. It also presents new results on nonpertubative analysis of the interaction of quantum systems with a strong radiation field.
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.
1. A.-R. Grimmer, Berlin, FRG; B. Bl}mich, Aachen, FRG: Introduction to Solid-State NMR 2. F. Laupretre, Paris, France: High-Resolution 13C NMRInvestigations of Local Dynamics in Bulk Polymers at Temperatures Below andAbove the Glass-Transition Temperature 3. D. Raftery, Philadelphia, PA;B.F. Chmelka, Santa Barbara, CA: Xenon NMR Spectroscopy 4. G. Fleischer, Leipzig, FRG; F. Fujara, Mainz, FRG: NMR as a Generalized Incoherent Scattering Experiment 5. P. Bl}mler, B. Bl}mich, Mainz, FRG: NMR Imaging of Solids
Solid-State NMR is a branch of Nuclear Magnetic Resonance which is presently experiencing a phase of strongly increasing popularity. The most striking evidence is the large number of contributions from Solid-State Resonance at NMR meetings, approaching that ofliquid state resonance. Important progress can be observed in the areas of methodological developments and applications to organic and inorganic matter. One volume devoted to more or less one of each of these areas has been published in the preceding three issues. This volume can be considered an addendum to this series. Selected methods and applications of Solid-State NMR are featured in three chapters. The first one treats the recoupling of dipolar interactions in solids, which are averaged by fast sample rotation. Following an introduction to effective Hamiltonians and Floquet theory, different types of experiment such as rotary resonance, dipolar chemical shift correlation spectroscopy, rotational resonance and multipulse recoupling are treated in the powerful Floquet formalism. In the second chapter, the different approaches to line narrowing of quadrupolar nuclei are reviewed in a. consistent formulation of double resonance (DaR) and dynamic angle spinning (DAS). Practical aspects of probe design are considered as well as advanced 2D experiments, sensitivity enhancement techniques, and spinning sideband manipulations. The use of such techniques dramatically increases the number of nuclei which can be probed in high resolution NMR spectroscopy. The final chapter describes new experimental approaches and results of structural studies of noncrystalline solids."
The present book is an attempt to outline some, certainly not all, mathematical aspects of modern organic chemistry. We have focused our attention on topological, graph-theoretical and group-theoretical features of organic chemistry, Parts A, B and C. The book is directed to all those chemists who use, or who intend to use mathe matics in their work, and especially to graduate students. The level of our exposition is adjusted to the mathematical background of graduate students of chemistry and only some knowledge of elementary algebra and calculus is required from the readers of the book. Some less well-known. but still elementary mathematical facts are collected in Appendices 1-4. This, however, does not mean that the mathematical rigor and numerous tedious, but necessary technical details have been avoided. The authors' intention was to show the reader not only how the results of mathematical chemistry look, but also how they can be obtained. In accordance with this, Part 0 of the book contains a few selected advanced topics which should give the reader the flavour of the contemporary research in mathe matical organic chemistry. One of the authors (I.G.) was an Alexander von Humboldt fellow in 1985 when the main part of the book was written. He gratefully acknowledges the financial support of the Alexander von Humboldt Foundation which enabled his stay at the Max-Planck-Institut fUr Strahlenchemie in M iilheim and the writing of this book."
For chemists, biochemists, physicists and materials scientists, pressure as an experimental variable represents a tool that provides unique information about the microscopic properties of the materials being studied. In addition to its use as a research tool for investigating the energetics, structure, dynamics and kinetics of molecular transformations of materials, pressure is also being used to modify the properties of materials to preserve or improve their properties. The contributions collected here cover the main areas of high pressure research, including applications in materials science, condensed matter physics, chemistry and biochemistry. In addition, some papers offer more specialised aspects of high pressure studies. The book makes clear the impressive range of fundamental and applied problems that can be studied by high pressure techniques and also points towards a major growth of high pressure science and technology in the new millennium.
This book contains the proceedings of the international workshop on Many-Atom Interactions in Solids, which was held June 5-9, 1989, in Pajulahti, Finland. The purpose of the workshop was to bring together physicists, chemists and materials scientists working in the field of interatomic interactions and their applications in computer simulations of condensed matter. The workshop attracted a good fraction of the active groups in the field, and created lively discussion and interchange of ideas. The contributions in this volume have been grouped by the editors into review type articles and more specific applications to different topics. The order of the articles does not follow the order of the presentations in the workshop. The editors wish to express their gratitude first of all to all the workshop par ticipants for creating an enjoyable and fruitful workshop and to the contributors for their efforts in putting together these proceedings. We hope that this volume will be a useful resource for practitioners in and newcomers to this exciting field. We would like to thank Jens N!l1rskov for his help in planning the scientific pro gramme and Eija Jarvinen for taking care of most of the practical arrangements of the workshop. The workshop was made possible by financial support from the Finnish Ministry of Education, the Research Institute for Theoretical Physics (Helsinki), NORDITA (Copenhagen), and Helsinki University of Technology.
By incorporating biologically-inspired functions into ICT, various types of new-generation information and communication systems can be created. Just some example of areas already benefiting from such design inspiration are network architectures, information processing, molecular communication, and complex network modeling for solving real world-problems. This book provides the theoretical basis for understanding these developments and explains their practical applications. Highlighted inserts appears throughout to help readers to understand the very latest topics in these emerging research fields. The book ends with a more philosophical discussion on how new ICT solutions can be found by looking at analogous systems in biology. This new way of thinking may help researchers and practitioners to apply innovative ideas in developing next-generation technologies.
so easy it seemed Once found, which yet unfound most would have thought Impossible. (John Milton, 1608 -1674) There are essentially two types of books on a scientific subject: in the first one several authors contribute their specialized approaches to parts of the field in question, which then are edited and compiled to yield a comprehensive and authoritative account. In the second type of book a single author tries to pre sent a view from an individual standpoint which might lead to a more balanced and homogeneous source of information. Both kinds have their merits and de ficiencies. I decided to write this book as a monolithic piece of work for several rea sons. Of course, there was the challenge of coping with the many problems of such an undertaking due to the fact that this field has grown tremendously during the last decades. In addition, being heavily involved in linear oligopyr role chemistry for nearly two decades, it seemed worthwile to prepare a more unifying approach. The request of several colleagues from abroad to give an account in English also triggered this endeavor since most of the work of my group has been published in German."
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. |
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