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...
Guardat en:
| Altres autors: | , |
|---|---|
| Format: | Livre numérique |
| Idioma: | Anglais |
| Publicat: |
Dordrecht :
Springer Netherlands : Springer e-books
[20..].
Cham : Springer Nature |
| Accés en línia: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Nota: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Computational materials chemistry, methods and applications, edited by L.A. Curtiss and M.S. Gordon, Dordrecht, Kluwer Academic Publishers, 2004, VIII-372 p., 1-402-01767-7 |
Taula de continguts:
- 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