Cargando…
Computational materials science /
Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and sta...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Amsterdam ; Boston :
Elsevier,
2004.
|
| Edición: | 1st ed. |
| Colección: | Theoretical and computational chemistry ;
15. |
| Temas: | |
| Acceso en línea: | Texto completo Texto completo |
Tabla de Contenidos:
- Chaos and Chemistry: Simple Models to Understand Chaos in Chemistry.
- Reaction Network Analysis. The Kinetics and Mechanism of Water-Gas-Shift Reaction on Cu(111).
- Clusters, the Intermediate State of Matter.
- Computer Simulation of Fullerenes and Fullerites.
- Theoretical Approaches to the Design of Functional Nanomaterials.
- Methods and Implementation of Robust, High-Precision Gaussian Basis DFT Calculations for Periodic Systems: The GTOFF Code.
- Many-Body Luminescence from Highly Excited
- Quantum-Confined Structures.
- Spin-Polarised Surfaces: Current State of Density Functional Theory Investigations.
- Simulating the Structure and Reactivity of Oxide Surfaces from First Principles.
- A Theory-Guided Design of Bimetallic Nanoparticle Catalysts for Fuel Cell Applications.
- Supported Metal Species and Adsorption Complexes on Metal Oxides and in Zeolites: Density Functional Cluster Model Studies.