ISSN:
1572-8803
Schlagwort(e):
integrated computer simulation
;
quantum chemistry
;
density functional theory
;
molecular dynamics
;
embedded atom method
;
atomic force microscopy simulation
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract The atomistic understanding of the structure, reactivity, and electronic properties of solid surfaces and interfaces are essential for the design of novel catalysts and electronics/photonics devices which have high-performance and unexplored properties. Computational chemistry is expected not only to rationalize the experimental results but also to predict new features. We have applied integrated computer simulation methods including quantum chemistry, periodic density functional theory, molecular dynamics, embedded atom method, and atomic force microscopy simulation to various topics related to solid surfaces and interfaces. In the present paper, we reviewed our recent activities on supported metal catalysts, metal clusters, atomic force microscopy simulation, high-temperature superconductors, tribology, Si semiconductor and V2O5 catalysts. Our activities also involve the generation of a lot of new computer simulation codes. We emphasize that the integrated computer simulation system provides not only methods for scientific studies but also a key technology for industrial innovations in research and development.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1023/A:1019086626903
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