Title: Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins Year: 2021
Authors (8):
Z. Yang, R. M. Twidale, S. Gervasoni, R. Suardíaz, C. K. Colenso, E. J. M. .Lang, J. Spencer, A. J. Mulholland
Publisher: Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.1c01109 journal-article
Themes: Biocatalysis (2021)
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Title: Bimetallic PdAu Catalysts within Hierarchically Porous Architectures for Aerobic Oxidation of Benzyl Alcohol Year: 2021
Authors (5):
P. Verma, M. E. Potter, A. E. Oakley, P. M. Mhembere, R. Raja
Publisher: Nanomaterials
DOI: 10.3390/nano11020350 journal-article
Themes: BAG (2021)
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Title: PdCu single atom alloys supported on alumina for the selective hydrogenation of furfural Year: 2021
Authors (8):
M. J. Islam, M. Granollers Mesa, A. Osatiashtiani, J. C. Manayil, M. A. Isaacs, M. J. Taylor, S. Tsatsos, G. Kyriakou
Publisher: NA
DOI: 10.1016/j.apcatb.2021.120652 journal-article
Themes: BAG (2021)
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Title: Isolating the contributions of surface Sn atoms in the bifunctional behaviour of PtSn CO oxidation electrocatalysts Year: 2021
Authors (4):
H. Huang, O. F. Blackman, V. Celorrio, A. E. Russell
Publisher: NA
DOI: 10.1016/j.electacta.2021.138811 journal-article
Themes: BAG (2021)
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Title: Structured Ni@NaA zeolite supported on silicon carbide foam catalysts for catalytic carbon dioxide methanation Year: 2020
Authors (8):
R. Zhang, H. Chen, Y. Mu, S. Chansai, X. Ou, C. Hardacre, Y. Jiao, X. Fan
Publisher: AIChE Journal
DOI: 10.1002/aic.17007 article-journal
Themes: Water-Energy (2020)
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Title: Ti(IV)–Tris(phenolate) Catalyst Systems for the Ring-Opening Copolymerization of Cyclohexene Oxide and Carbon Dioxide Year: 2020
Authors (9):
S. K. Raman, A. C. Deacy, L. Pena Carrodeguas, N. V. Reis, R. W. F. .Kerr, A. Phanopoulos, S. Morton, M. G. Davidson, C. K. Williams
Publisher: Organometallics
DOI: 10.1021/acs.organomet.9b00845 journal-article
Themes: Transformations (2020)
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Title: The effect of metal precursor on copper phase dispersion and nanoparticle formation for the catalytic transformations of furfural Year: 2020
Authors (8):
M. J. Islam, M. Granollers Mesa, A. Osatiashtiani, M. J. Taylor, J. C. Manayil, C. M. A. .Parlett, M. A. Isaacs, G. Kyriakou
Publisher: NA
DOI: 10.1016/j.apcatb.2020.119062 journal-article
Themes: BAG (2020)
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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: 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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