Computational Materials Chemistry Methods and Applications
As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now p...
| Other Authors: | , |
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| Format: | eBook |
| Language: | English |
| Published: |
Dordrecht
Springer Netherlands
2004, 2004
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| Edition: | 1st ed. 2004 |
| Subjects: | |
| Online Access: | |
| Collection: | Springer eBooks 2005- - Collection details see MPG.ReNa |
Table of Contents:
- Using Quantum Calculations of NMR Properties to Elucidate Local and Mid-Range Structures in Amorphous Oxides, Nitrides and Aluminosilicates
- Molecular Modeling of Poly(Ethylene Oxide) Melts and Poly(Ethylene Oxide)-Based Polymer Electrolytes
- Nanostructure Formation and Relaxation in Metal(100) Homoepitaxial Thin Films: Atomistic and Continuum Modeling
- Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates
- Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials
- Theoretical Methods for Modeling Chemical Processes on Semiconductor Surfaces
- Theoretical Studies of Growth Reactions on Diamond Surfaces
- Charge Injection in Molecular Devices — Order Effects