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Chemical Bonding
Modern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is unitarily transformed into atomic orbitals. This primer for chemists and as well for physicists and engineers shows how to simply extract the chemistry and, hence, truly understand a plethora of real-world materials The goal of this humorous primer entertaining to read is to truly serve but not repel the reader. Recent in-person and also virtual summer schools in Europe and Asia have demonstrated the need for such a primer, also to be used for self-training
Computational Chemistry of Solid State Materials
This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.
High Performance Computing in Science and Engineering '11
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 2011. The reports cover all fields of computational science and engineering, ranging from CFD to computational physics and chemistry, to computer science, with a special emphasis on industrially relevant applications. Presenting results for both vector systems and microprocessor-based systems, the book allows readers to compare the performance levels and usability of various architectures. As HLRS operates not only a large cluster system but also one of the largest NEC vector systems in the world, this book also offers excellent insights into the potential of vector systems. The book covers the main methods used in high-performance computing. Its outstanding results in achieving highest performance for production codes are of particular interest for scientists and engineers alike. The book comes with a wealth of color illustrations and tables of results.
Roald Hoffmann on the Philosophy, Art, and Science of Chemistry
In this book Kovac and Weisberg bring together twenty-eight of Hoffmann' s most philosophically significant and interesting pieces, many of which are not easily found in print.
Comprehensive Inorganic Chemistry II
Comprehensive Inorganic Chemistry II, Nine Volume Set reviews and examines topics of relevance to today’s inorganic chemists. Covering more interdisciplinary and high impact areas, Comprehensive Inorganic Chemistry II includes biological inorganic chemistry, solid state chemistry, materials chemistry, and nanoscience. The work is designed to follow on, with a different viewpoint and format, from our 1973 work, Comprehensive Inorganic Chemistry, edited by Bailar, Emeléus, Nyholm, and Trotman-Dickenson, which has received over 2,000 citations. The new work will also complement other recent Elsevier works in this area, Comprehensive Coordination Chemistry and Comprehensive Organometallic Che...
Exploring Chemical Concepts Through Theory and Computation
Deep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of ...
Advances in Solid State Physics
The 2002 Spring Meeting of the "Deutsche Physikalische Gesellschaft" was held in Regensburg from March 25th to 29th, 2002. The number of conference attendees has remained remarkably stable at about 2800, despite the decreas ing number of German PhD students. This can be taken as an indication that the program of the meeting was very attractive. The present volume of the "Advances in Solid State Physics" contains the written versions of most of the invited talks, also those presented as part of the Symposia. Most of these Symposia were organized by several divisions in collaboration and they covered fascinating selection of topics of current interest. I trust that the book reflects this year's status of the field in Germany. In particular, one notes a slight change in paradigms: from quantum dots and wires to spin transport and soft matter systems in the broadest sense. This seems to reflect the present general trend in physics. Nevertheless, a large portion of the invited papers as well as the discussions at the meeting concentrated on nanostrnctured matter.
Proceedings
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Industrial Materials - Applications, Products, and Technologies
Selected, peer reviewed papers from the 2013 World Congress on Industrial Materials – Applications, Products and Technologies (WCIM 2013), April 1-2, 2013, Beijing, China
Modeling and Numerical Simulation of Materials Behavior and Evolution: Volume 731
In recent years, numerical simulation and modeling of materials coupling multiple-length scales has received much attention. While challenges remain, significant advances have been made. An equally important area of materials modeling, one that has received much less attention, is the integration of multiple physical phenomena for simulation of complex materials behavior. This volume offers a review of current capabilities in materials modeling and simulation that (1) bridge length scales and time scales and (2) couple a variety of physical phenomena to either provide insight into fundamental aspects of materials structure or predict materials behavior. By bringing together the materials modeling community from around the world, the volume provides a current snapshot of the field. Topics include: multiscale modeling; mechanical properties; transport phenomena; phase transformations; microstructure and its evolution; atomistic modeling; and materials structure and properties.
