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: Solution Processing Route to Multifunctional Titania Thin Films: Highly Conductive and Photcatalytically Active Nb:TiO2 Year: 2014
Authors (12):
D. S. Bhachu, S. Sathasivam, G. Sankar, D. O. Scanlon, G. Cibin, C. J. Carmalt, I. P. Parkin, G. W. Watson, S. M. Bawaked, A. Y. Obaid, S. Al-Thabaiti, S. N. Basahel
Publisher: Advanced Functional Materials
DOI: 10.1002/adfm.201400338 article-journal
Themes: BAG (2014)
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Title: Novel Lewis acidic zeolites as heterogeneous catalysts for liquid phase chemistry Year: 2017
Authors (1):
A. Al-Nayili
Publisher: Doctoral Thesis
DOI: phd-thesis
Themes: BAG (2017)
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Title: Combined computational and neutron scattering studies of hydrocarbons confined in mesoporous materials Year: 2020
Authors (1):
D. Dervin
Publisher: Doctoral Thesis
DOI: phd-thesis
Themes: Theses (2019)
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Title: Improving Synchrotron Methods for Advanced Characterisation of Heterogeneous Catalysts Year: 2019
Authors (1):
E. K. Dann
Publisher: Doctoral Thesis
DOI: phd-thesis
Themes: Theses (2019)
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Title: Metal oxide preparation for heterogeneous catalysis Year: 2019
Authors (1):
W. T. Wallace
Publisher: Doctoral Thesis
DOI: phd-thesis
Themes: Theses (2019)
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Title: Enhancing Hydrogen Evolution Electrocatalytic Performance in Neutral Media via Nitrogen and Iron Phosphide Interactions Year: 2021
Authors (11):
S. Zhao, R. Xie, L. Kang, M. Yang, X. He, W. Li, F. R. Wang, D. J. L. .Brett, G. He, G. Chai, I. P. Parkin
Publisher: Small Science
DOI: 10.1002/smsc.202100032 article-journal
Themes: BAG (2021)
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Title: Switchable Polymerization Catalysis Using a Tin(II) Catalyst and Commercial Monomers to Toughen Poly(l-lactide) Year: 2021
Authors (4):
N. Yuntawattana, G. L. Gregory, L. P. ñA. Carrodeguas, C. K. Williams
Publisher: ACS Macro Letters
DOI: 10.1021/acsmacrolett.1c00216 journal-article
Themes: Circular Economy (2021)
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Title: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes Year: 2020
Authors (5):
J. Sirirak, N. Lawan, M. W. van der Kamp, J. N. Harvey, A. J. Mulholland
Publisher: PeerJ Physical Chemistry
DOI: 10.7717/peerj-pchem.8 journal-article
Themes: Biocatalysis (2020)
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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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