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: Sustaining metal–organic frameworks for water–gas shift catalysis by non-thermal plasma Year: 2019
Authors (11):
N. Al-Janabi, S. Chansai, X. Fan, A. Goguet, C. Hardacre, B. Inceesungvorn, P. A. Martin, C. E. Stere, S. F. . R. Taylor, K. Wangkawong, S. Xu
Publisher: Nature Catalysis
DOI: 10.1038/s41929-018-0206-2 article-journal
Themes: Energy (2019)
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Title: The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides Year: 2018
Authors (4):
C. D. Zeinalipour-Yazdi, J. S. J. .Hargreaves, S. Laassiri, C. R. A. .Catlow
Publisher: Physical Chemistry Chemical Physics
DOI: 10.1039/c8cp04216k article-journal
Themes: Design (2018)
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Title: Selective and catalytic carbon dioxide and heteroallene activation mediated by cerium N-heterocyclic carbene complexes Year: 2018
Authors (12):
P. L. Arnold, R. W. F. .Kerr, C. Weetman, S. R. Docherty, J. Rieb, F. L. Cruickshank, Q. Wang, C. Jandl, M. W. McMullon, A. Pöthig, F. E. Kühn, A. D. Smith
Publisher: Chemical Science
DOI: 10.1039/c8sc03312a article-journal
Themes: Transformations (2018)
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Title: Two 3′-O-β-glucosylated nucleoside fluorometabolites related to nucleocidin in Streptomyces calvus Year: 2019
Authors (5):
X. Feng, D. Bello, P. T. Lowe, J. Clark, D. O'Hagan
Publisher: Chemical Science
DOI: 10.1039/c9sc03374b article-journal
Themes: Biocatalysis (2020)
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Title: Segregation effects on the properties of (AuAg)147 Year: 2014
Authors (4):
A. L. Gould, C. J. .Heard, A. J. Logsdail, C. R. A. .Catlow
Publisher: Physical Chemistry Chemical Physics
DOI: 10.1039/c4cp00753k article-journal
Themes: Design (2014)
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Title: An experimental and computational IR and hybrid DFT-D3 study of the conformations of l-lactic and acrylic acid: new insight into the dehydration mechanism of lactic acid to acrylic acid Year: 2019
Authors (2):
C. D. Zeinalipour-Yazdi, C. R. A. .Catlow
Publisher: Physical Chemistry Chemical Physics
DOI: 10.1039/c9cp02968k article-journal
Themes: Design (2019)
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Title: Detection of key transient Cu intermediates in SSZ-13 during NH3-SCR deNOx by modulation excitation IR spectroscopy Year: 2020
Authors (10):
A. G. Greenaway, A. Marberger, A. Thetford, I. Lezcano-González, M. Agote-Arán, M. Nachtegaal, D. Ferri, O. Kröcher, C. R. A. .Catlow, A. M. Beale
Publisher: Chemical Science
DOI: 10.1039/c9sc04905c article-journal
Themes: Design (2019)
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Title: Methanol loading dependent methoxylation in zeolite H-ZSM-5 Year: 2020
Authors (4):
S. K. Matam, S. A. F. .Nastase, A. J. Logsdail, C. R. A. .Catlow
Publisher: Chemical Science
DOI: 10.1039/d0sc01924k article-journal
Themes: Core (2020), Featured (2020)
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Title: Modelling the bulk properties of ambient pressure polymorphs of zirconia Year: 2020
Authors (3):
M. Delarmelina, M. G. Quesne, C. R. A. .Catlow
Publisher: Physical Chemistry Chemical Physics
DOI: 10.1039/d0cp00032a article-journal
Themes: New Catalysts (2020)
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