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: A Simple and Ligand‐Free Synthesis of Light and Durable Metal‐TiO2 Polymer Films with Enhanced Photocatalytic Properties Year: 2021
Authors (11):
X. Li, Y. Xu, A. J. Greer, M. Yue, Z. Ye, A. McNeill, C. Li, A. Mills, P. Hu, C. Hardacre, S. E. J. .Bell
Publisher: Advanced Materials Interfaces
DOI: 10.1002/admi.202101241 journal-article
Themes: Water-Energy (2021)
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Title: Chemical looping dry reforming of methane using mixed oxides of iron and cerium: Operation window Year: 2021
Authors (2):
F. R. .García-García, I. S. Metcalfe
Publisher: Catalysis Communications
DOI: 10.1016/j.catcom.2021.106356 journal-article
Themes: Energy (2021)
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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: Characterisation of ethylene adsorption on model skeletal cobalt catalysts by inelastic and quasi-elastic neutron scattering Year: 2022
Authors (5):
W. Jones, D. R. Inns, S. E. Dann, I. P. Silverwood, S. A. Kondrat
Publisher: Catalysis Communications
DOI: 10.1016/j.catcom.2022.106409 journal-article
Themes: New Catalysts (2022)
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Title: Conversion of butanol to propene in flow: A triple dehydration, isomerisation and metathesis cascade Year: 2022
Authors (4):
Y. Shi, A. S. Weller, A. J. Blacker, P. W. Dyer
Publisher: Catalysis Communications
DOI: 10.1016/j.catcom.2022.106421 journal-article
Themes: New Catalysts (2022)
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Title: Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds Year: 2022
Authors (4):
M. Delarmelina, J. W. D. M. Carneiro, C. R. A. .Catlow, M. Bühl
Publisher: Catalysis Communications
DOI: 10.1016/j.catcom.2021.106385 journal-article
Themes: Water-Energy (2022)
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Title: Designing a data infrastructure for catalysis science aligned to FAIR data principles Year: 2022
Authors (5):
A. Nieva de la Hidalga, J. B. M. .Goodall, C. Anyika, B. Matthews, C. R. A. .Catlow
Publisher: Catalysis Communications
DOI: 10.1016/j.catcom.2021.106384 journal-article
Themes: Core (2022)
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Title: Dynamics of water within Cu-loaded zeolites: A quasielastic neutron scattering study Year: 2022
Authors (3):
V. Skukauskas, I. P. Silverwood, E. K. Gibson
Publisher: Catalysis Communications
DOI: 10.1016/j.catcom.2022.106429 journal-article
Themes: Core (2022)
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Title: Effect of concentrated NaCl on catalytic wet oxidation (CWO) of short chain carboxylic acids Year: 2022
Authors (6):
X. Ou, H. Daly, S. Chansai, S. K. Beaumont, X. Fan, C. Hardacre
Publisher: Catalysis Communications
DOI: 10.1016/j.catcom.2021.106395 journal-article
Themes: Water-Energy (2022)
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