Tranca, Diana C.Diana C.TrancaKeil, FrerichFrerichKeil2020-05-112020-05-112013Journal of Chemical Technology and Metallurgy 5 (48): 437-444 (2013)http://hdl.handle.net/11420/6110The 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).en1314-7978Journal of chemical technology and metallurgy20135437444University of Chemical Technology and MetallurgyAb-initio molecular dynamicsHexane crackingMethanol oxidationTransition path samplingChemieAb initio molecular dynamics studies of chemical reactionsJournal ArticleOther