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There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied ? not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species.Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies.
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This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.
Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys tems and polymers to organic and organo-metallic molecules, metallic clus ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple mentation documented by the contributions in this book demonstrate that DF calculations are both accurate an...
While the field of clusters and nano-structures in the physical sciences has been actively pursued only over the past two decades, nature has known the benefits of the nanoscale for a very long time. The focus of the International Symposium on Clusters and Nano-Assemblies: Physical and Biological Systems was to explore ways in which an understanding of the unique properties of nano-scale biological systems such as proteins, enzyme reactions, RNA, and DNA can help us design novel materials composed of inorganic nano-scale systems, and how techniques developed in the physical sciences can lead to a fundamental understanding of biological systems. Bringing together the expert contributions from the conference, this book deals with the fundamental science and technology of atomic clusters, nano-structures and their assemblies in physical and biological systems. It explores in fascinating detail the manner in which finite size, low dimensionality, and reduced symmetry affect the properties of nano-assemblies.
Proceedings of a Summer School at Michigan State University held in East Lansing, Michigan, July 17-19, 1994
Advances in Atomic, Molecular, and Optical Physics provides a comprehensive compilation of recent developments in a field that is in a state of rapid growth, as new experimental and theoretical techniques are used on many problems, both old and new. Topics covered include related applied areas, such as atmospheric science, astrophysics, surface physics, and laser physics, with timely articles written by distinguished experts that contain relevant review material and detailed descriptions of important developments in the field. - Presents the work of international experts in the field - Comprehensive articles compile recent developments in a field that is experiencing rapid growth, with new experimental and theoretical techniques emerging - Ideal for users interested in optics, excitons, plasmas, and thermodynamics - Topics covered include atmospheric science, astrophysics, surface physics, and laser physics, amongst others
From the first application of the oxide magnetite as a compass in China in ancient times, and from the early middle ages in Europe, magnetic materials have become an indispensable part of our daily life. Magnetic materials are used ubiquitously in the modern world, in fields as diverse as, for example, electrical energy transport, high-power electro-motors and generators, telecommunication systems, navigation equipment, aviation and space operations, micromechanical automation, medicine, magnetocaloric refrigeration, computer science, high density recording, non-destructive testing of materials, and in many household applications. Research in many of these areas continues apace. The progress...