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Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Simon Bailleul (UGent) , Karen Dedecker (UGent) , Pieter Cnudde (UGent) , Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)
(2020) JOURNAL OF CATALYSIS. 388. p.38-51
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Keywords
Physical and Theoretical Chemistry, Catalysis, Collective variables, DFT, Enhanced sampling, Molecular dynamics, Ethene methylation, ZSM-5, FREE-ENERGY CALCULATIONS, TO-OLEFINS CONVERSION, MOLECULAR-DYNAMICS, REACTION-MECHANISM, HYDROCARBON FORMATION, CHEMICAL ACCURACY, ZEOLITE H-ZSM-5, RATE CONSTANTS, FORCE-FIELD, CO-REACTION

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MLA
Bailleul, Simon, et al. “Ab Initio Enhanced Sampling Kinetic Study on MTO Ethene Methylation Reaction.” JOURNAL OF CATALYSIS, vol. 388, 2020, pp. 38–51, doi:10.1016/j.jcat.2020.04.015.
APA
Bailleul, S., Dedecker, K., Cnudde, P., Vanduyfhuys, L., Waroquier, M., & Van Speybroeck, V. (2020). Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction. JOURNAL OF CATALYSIS, 388, 38–51. https://doi.org/10.1016/j.jcat.2020.04.015
Chicago author-date
Bailleul, Simon, Karen Dedecker, Pieter Cnudde, Louis Vanduyfhuys, Michel Waroquier, and Veronique Van Speybroeck. 2020. “Ab Initio Enhanced Sampling Kinetic Study on MTO Ethene Methylation Reaction.” JOURNAL OF CATALYSIS 388: 38–51. https://doi.org/10.1016/j.jcat.2020.04.015.
Chicago author-date (all authors)
Bailleul, Simon, Karen Dedecker, Pieter Cnudde, Louis Vanduyfhuys, Michel Waroquier, and Veronique Van Speybroeck. 2020. “Ab Initio Enhanced Sampling Kinetic Study on MTO Ethene Methylation Reaction.” JOURNAL OF CATALYSIS 388: 38–51. doi:10.1016/j.jcat.2020.04.015.
Vancouver
1.
Bailleul S, Dedecker K, Cnudde P, Vanduyfhuys L, Waroquier M, Van Speybroeck V. Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction. JOURNAL OF CATALYSIS. 2020;388:38–51.
IEEE
[1]
S. Bailleul, K. Dedecker, P. Cnudde, L. Vanduyfhuys, M. Waroquier, and V. Van Speybroeck, “Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction,” JOURNAL OF CATALYSIS, vol. 388, pp. 38–51, 2020.
@article{8669713,
  author       = {Bailleul, Simon and Dedecker, Karen and Cnudde, Pieter and Vanduyfhuys, Louis and Waroquier, Michel and Van Speybroeck, Veronique},
  issn         = {0021-9517},
  journal      = {JOURNAL OF CATALYSIS},
  keywords     = {Physical and Theoretical Chemistry,Catalysis,Collective variables,DFT,Enhanced sampling,Molecular dynamics,Ethene methylation,ZSM-5,FREE-ENERGY CALCULATIONS,TO-OLEFINS CONVERSION,MOLECULAR-DYNAMICS,REACTION-MECHANISM,HYDROCARBON FORMATION,CHEMICAL ACCURACY,ZEOLITE H-ZSM-5,RATE CONSTANTS,FORCE-FIELD,CO-REACTION},
  language     = {eng},
  pages        = {38--51},
  title        = {Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction},
  url          = {http://dx.doi.org/10.1016/j.jcat.2020.04.015},
  volume       = {388},
  year         = {2020},
}

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