This contribution reviews application of the Car Parrinello first principles molecular dynamics approach to study a wide range of chemical processes in zeolites and related materials.
Intracage Chemistry in Zeolitic Systems: The Car-Parrinello Approach
TABACCHI, GLORIA;GAMBA, ALDO;FOIS, ETTORE SILVESTRO
2009-01-01
Abstract
This contribution reviews application of the Car Parrinello first principles molecular dynamics approach to study a wide range of chemical processes in zeolites and related materials.
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