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Practical Aspects of Computational Chemistry I
Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder s...
Handbook of Nanophysics
Covering the key theories, tools, and techniques of this dynamic field, Handbook of Nanophysics: Principles and Methods elucidates the general theoretical principles and measurements of nanoscale systems. Each peer-reviewed chapter contains a broad-based introduction and enhances understanding of the state-of-the-art scientific content through fund
Advanced Calculations for Defects in Materials
This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very ...
Surface Modification of Nanoparticle and Natural Fiber Fillers
A review of the various methodologies for the surface treatment of different types of inorganic spherical and fibrous fillers, describing ball milling, cationic polymerization, vapor phase grafting, plasma treatment and UV irradiation in detail. In addition, the book connects the resulting composite properties to the modified filler surface properties, thus allowing for a purposeful, application-oriented composite design.
Chemical Modelling Volume 13
Chemical modelling covers a wide range of disciplines and with the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in this field. This book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, its coverage includes materials for energy storage, nanoflakes, chemical modelling of fluidics near surfaces and organic solar cells.
Metal Clusters and Nanoalloys
Metallic nanoparticles hold promise for their potential applications in a wide array of disciplines ranging from materials science to medicine. This book brings the power of theoretical methods to an audience of experimentalists, and explicates the simulation of metallic clusters and nanoparticles. It begins with a summary of the current state of research on metallic nanoparticles, then moves on to the current state of the art in theory of metallic nanoparticldes, and then explains why and how these tools help experimentalists. Contributions are provided by renowned experts in the field from across the world.
Concepts and Methods in Modern Theoretical Chemistry
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how co
Statistics of Extremes
Research in the statistical analysis of extreme values has flourished over the past decade: new probability models, inference and data analysis techniques have been introduced; and new application areas have been explored. Statistics of Extremes comprehensively covers a wide range of models and application areas, including risk and insurance: a major area of interest and relevance to extreme value theory. Case studies are introduced providing a good balance of theory and application of each model discussed, incorporating many illustrated examples and plots of data. The last part of the book covers some interesting advanced topics, including time series, regression, multivariate and Bayesian modelling of extremes, the use of which has huge potential.
Current List of Medical Literature
Includes section, "Recent book acquisitions" (varies: Recent United States publications) formerly published separately by the U.S. Army Medical Library.
