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Omojola, Toyin, Logsdail, Andrew J.  ORCID: https://orcid.org/0000-0002-2277-415X, van Veen, André C. and Nastase, Stefan Adrian F.
2021.
A quantitative multiscale perspective on primary olefin formation from methanol.
Physical Chemistry Chemical Physics
23
(38)
, pp. 21437-21469.
10.1039/D1CP02551A
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Nastase, Stefan A. F., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X and Catlow, C. Richard A.
2021.
QM/MM study of the reactivity of zeolite bound methoxy and carbene groups.
Physical Chemistry Chemical Physics
23
(32)
, pp. 17634-17644.
10.1039/D1CP02535J
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Nastase, Stefan Adrian F., Catlow, C. Richard A. and Logsdail, Andrew J ORCID: https://orcid.org/0000-0002-2277-415X
2021.
QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y.
Physical Chemistry Chemical Physics
23
(3)
, pp. 2088-2096.
10.1039/D0CP05392A
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Matam, Santhosh K., Nastase, Stefan A. F., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X and Catlow, C. Richard. A ORCID: https://orcid.org/0000-0002-1341-1541
2020.
Methanol loading dependent methoxylation in zeolite H-ZSM-5.
Chemical Science
11
(26)
, pp. 6805-6814.
10.1039/D0SC01924K
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Nastase, Stefan A. F., Cnudde, Pieter, Vanduyfhuys, Louis, De Wispelaere, Kristof, Van Speybroeck, Veronique, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X
2020.
Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations.
ACS Catalysis
10
, pp. 8904-8915.
10.1021/acscatal.0c01454
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Nastase, Stefan Adrian, O'Malley, A. J., Catlow, Charles . R. A. ORCID: https://orcid.org/0000-0002-1341-1541 and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X
2019.
Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5.
Physical Chemistry Chemical Physics
21
(5)
, pp. 2639-2650.
10.1039/C8CP06736H
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Nastase, Stefan Adrian F.
2019.
Computational study on the early stages of the Methanol to Hydrocarbons process.
PhD Thesis,
Cardiff University.
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