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Ab initio molecular dynamics studies of chemical reactions
Publikationstyp
Journal Article
Date Issued
2013
Sprache
English
Author(s)
Keil, Frerich
Institut
TORE-URI
Volume
48
Issue
5
Start Page
437
End Page
444
Citation
Journal of Chemical Technology and Metallurgy 5 (48): 437-444 (2013)
Publisher
University of Chemical Technology and Metallurgy
The present paper describes the dynamics of hexane cracking in ZSM-5 and methanol oxidation on vanadium beta zeolite (V-BEA) by means of ab-initio Molecular Dynamics (AIMD) and transition path sampling (TPS).
Subjects
Ab-initio molecular dynamics
Hexane cracking
Methanol oxidation
Transition path sampling
DDC Class
540: Chemie