Introduction to Modeling Nanoclusters and Nanoparticles 1. How to Design Models for Ceria Nanoparticles: Challenges and Strategies for Describing Nanostructured Reducible Oxide 2. Simulating Heterogeneous Catalysis on Metallic Nanoparticles: From Under-Coordinated Sites to Extended Facets 3. From Nanoparticles to Mesoporous Materials 4. The DFT-Genetic Algorithm Approach for Global Optimization of Subnanometer Bimetallic Clusters 5. Clusters and Nanoparticles: The Experimental-Computational Connection to Understanding 6. Stress-Driven Structural Transitions in Bimetallic Nanoparticles 7. Modeling Realistic Titania Nanoparticle 8. DFT Modeling of Metallic Nanoparticles 9. Melting and Structural Transitions