Title: Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution Year: 2019
Authors (8):
S. J. Bennie, N. Lawan, S. J. Macrae, F. R. Manby, A. J. Mulholland, K. E. Ranaghan, D. Shchepanovska, J. Zurek
Publisher: Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.8b00940 article-journal
Themes: Biocatalysis (2019)
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Title: SCILLs as selective catalysts for the oxidation of aromatic alcohols Year: 2019
Authors (8):
P. Goodrich, C. Hardacre, H. G. Manyar, V. I. Parvulescu, O. D. Pavel, I. Podolean, K. Ralphs, S. F. . R. Taylor
Publisher: Catalysis Today
DOI: 10.1016/j.cattod.2018.07.014 article-journal
Themes: Energy (2019)
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Title: In-depth characterisation of metal-support compounds in spent Co/SiO2 Fischer-Tropsch model catalysts Year: 2019
Authors (7):
C. R. A. .Catlow, M. Claeys, N. Fischer, E. K. Gibson, J. H. Neethling, E. J. Olivier, M. Wolf
Publisher: Catalysis Today
DOI: 10.1016/j.cattod.2019.01.065 article-journal
Themes: Collaborations (2019)
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Title: Optimizing catalyst pore network structure in the presence of deactivation by coking Year: 2019
Authors (6):
G. Ye, H. Wang, X. Zhou, F. J. Keil, M. -O. Coppens, W. Yuan
Publisher: AIChE Journal
DOI: 10.1002/aic.16687 article-journal
Themes: Design (2019)
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Title: Pore network modeling of catalyst deactivation by coking, from single site to particle, during propane dehydrogenation Year: 2019
Authors (7):
G. Ye, H. Wang, X. Duan, Z. Sui, X. Zhou, M. -O. Coppens, W. Yuan
Publisher: AIChE Journal
DOI: 10.1002/aic.16410 journal-article
Themes: Design (2019)
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