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Klappentext Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and continuum methods. Also included is an overview of how the development of these computational tools has enabled the possibility of exploring nanoscopic details and using such information for the prediction of physical and chemical properties that are not always possible to be obtained experimentally. Zusammenfassung Explores the role that advances have made toward a rational design of nanostructures. This title covers a variety of methods from ab initio electronic structure techniques! ab initio molecular dynamics! to classical molecular dynamics! also being complemented by coarse-graining and continuum methods. Inhaltsverzeichnis 1. Electrical Characteristics of Bulk-Molecule Interfaces (P.B. Balbuena et al .). 2. Structural Properties of Pure and Binary Nanoclusters Investigated by Computer Simulations (G. Rossi, R. Ferrando). 3. Computer Simulation of the Solid-Liquid Phase Transition in Alkali Metal Nanoparticles (A. Aguado, J. Lopez). 4. Multiscale Modeling of Quantum Nanodots and their Arrays (Narayan Adhikari et al .). 5. Structural Characterization of Nano- and Mesoporous Materials by Molecular Simulations (L.F. Vega). 6. Hydrogen Adsorption in Corannulene-Based Materials (Yingchun Zhang et al .). 7. Toward Nanomaterials: Structural, Energetic and Reactivity Aspects of Single-Walled Carbon Nanotubes (T.C. Dinadayalane, J. Leszczynski). 8. Thermal Stability of Carbon Nanosystems: Molecular-Dynamics Simulations (Şakir Erkoç). 9. Modeling and Simulation of Carbon Nanotubes (A. Buldum). 10. Nano-Confined Water (A. Striolo). 11. Ab Initio Simulations of Photoinduced Molecule-Semiconductor Electron Transfer (W.R. Duncan et al .). 12. Nano Particulated Photocatalysts for Overall Water Splitting under Visible Light (Kazuhiko Maeda, Kazunari Domen)....
