Nanomaterials: Design and Simulation

Abstract

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 ( akir Erkoc). 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).