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Advances in Quantum Chemistry
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate molecular properties including response properties. Linear and non-linear response methods have been developed ...
Optical Properties of Nanostructured Random Media
The contributors to the book are world best experts in the optics of random media; they provide a state-of-the-art review of recent developments in the field including nonlinear optical and magneto-optical properties, Raman and hyper-Raman scattering, laser action, plasmon excitation and localized giant fields, imaging and spectroscopy of random media
Recent Advances In Density Functional Methods, Part Iii
In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn.The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.
Conceptual Perspectives in Quantum Chemistry
The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists; are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first ...
Reviews in Computational Chemistry, Volume 12
VOLUME 12 REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz and Donald B. Boyd HOW DOES ONE COMPUTE FREE ENERGY AND ENTROPY FROM MOLECULAR SIMULATIONS? WHAT HAPPENS WHEN SIMULATIONS ARE RUN WITH CONSTRAINTS? HOW SHOULD SIMULATIONS BE PERFORMED TO MODEL INTERFACIAL PHENOMENA? HOW IS DENSITY FUNCTIONAL THEORY USED TO SIMULATE MATERIALS? WHAT QUANTUM MECHANICAL METHODS SHOULD BE USED TO COMPUTE NONLINEAR OPTICAL PROPERTIES OF MATERIALS? WHICH PARAMETERS ARE MOST INFLUENTIAL IN A MOLECULAR SIMULATION? HOW CAN CRYSTAL STRUCTURES BE PREDICTED? TUTORIALS PROVIDING ANSWERS TO THESE QUESTIONS ARE THE FOCUS OF THIS BOOK. FROM REVIEWS OF THE SERIES "The series continues to be one of the most useful information sources." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Recent Advances in Parallel Virtual Machine and Message Passing Interface
This book constitutes the refereed proceedings of the 5th European Meeting of the Parallel Virtual Machine and Message Passing Interface Users' Group, PVM/MPI '98, held in Liverpool, UK, in September 1998. The 49 contributed and invited papers presented were carefully reviewed and revised for inclusion in the volume. All current aspects of PVM and MPI are addressed. The papers are organized in topical sections on evaluation and performance, extensions and improvements, implementation issues, tools, and algorithms.
Artificial Photosynthesis
Since the events crucial to plant photosynthesis are now known in molecular detail, this process is no longer nature's secret, but can for the first time be mimicked by technology. Broad in its scope, this book spans the basics of biological photosynthesis right up to the current approaches for its technical exploitation, making it the most complete resource on artificial photosynthesis ever published. The contents draw on the expertise of the Australian Artificial Photosynthesis Network, currently the world's largest coordinated research effort to develop effective photosynthesis technology. This is further backed by expert contributions from around the globe, providing an authoritative overview of current research worldwide.
High performance computing and networking
Annotation High-performance computing and networking (HPCN) is driven by several initiatives in Europe, the United States, and Japan. In Europe several groups encouraged the Commission of the European Communities to start an HPCN programme. This two-volume work presents the proceedings of HPCN Europe 1994. Volume 1 includes sections on: keynote talks, HPCN and visualization in industry, algorithms for engineering applications, electrical computer-aided engineering, computational fluid dynamics, computational chemistry, materials science, weather simulations, environmental applications and climate, high-energy physics and astrophysics, neuroscience and neural networks, and database applications.
Advances in Chemical Physics
Advances in Chemical Physics covers recent advances at the cutting edge of research relative to chemical physics. The series, Advances in Chemical Physics, provides a forum for critical, authoritative evaluations of advances in every area of the discipline.
Quantum-Mechanical Prediction of Thermochemical Data
For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formatio...
