Title: QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes Year: 2018
Authors (4):
E. Lence, M. W. van der Kamp, C. González-Bello, A. J. Mulholland
Publisher: Organic & Biomolecular Chemistry
DOI: 10.1039/c8ob00066b article-journal
Themes: Biocatalysis (2018)
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Title: Biocatalytic Routes to Lactone Monomers for Polymer Production Year: 2018
Authors (10):
H. L. Messiha, S. T. Ahmed, V. Karuppiah, R. Suardíaz, G. A. Ascue Avalos, N. Fey, S. Yeates, H. S. Toogood, A. J. Mulholland, N. S. Scrutton
Publisher: Biochemistry
DOI: 10.1021/acs.biochem.8b00169 article-journal
Themes: Biocatalysis (2018)
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Title: Investigation of the Dynamics of 1-Octene Adsorption at 293 K in a ZSM-5 Catalyst by Inelastic and Quasielastic Neutron Scattering Year: 2018
Authors (9):
A. P. Hawkins, A. J. O'Malley, A. Zachariou, P. Collier, R. A. Ewings, I. P. Silverwood, R. F. Howe, S. F. Parker, D. Lennon
Publisher: The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.8b08420 article-journal
Themes: Design (2018)
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Title: Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case Year: 2017
Authors (6):
D. Mora-Fonz, T. Lazauskas, S. M. Woodley, S. T. Bromley, C. R. A. .Catlow, A. A. Sokol
Publisher: The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.7b04502 article-journal
Themes: Collaborations (2017)
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Title: Optimizing spatial pore-size and porosity distributions of adsorbents for enhanced adsorption and desorption performance Year: 2015
Authors (6):
G. Ye, X. Duan, K. Zhu, X. Zhou, M. -O. Coppens, W. Yuan
Publisher: Chemical Engineering Science
DOI: 10.1016/j.ces.2015.04.024 article-journal
Themes: Design (2015)
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Title: The Nature of the Molybdenum Surface in Iron Molybdate. The Active Phase in Selective Methanol Oxidation Year: 2014
Authors (12):
C. Brookes, P. P. Wells, N. Dimitratos, W. Jones, E. K. Gibson, D. J. Morgan, G. Cibin, C. Nicklin, D. Mora-Fonz, D. O. Scanlon, C. R. A. .Catlow, M. Bowker
Publisher: The Journal of Physical Chemistry C
DOI: 10.1021/jp5081753 article-journal
Themes: Design (2014), BAG (2014)
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Title: Composition-Dependent Reactivity of Ba0.5Sr0.5CoxFe1–xO3−δ toward the Oxygen Reduction Reaction Year: 2016
Authors (3):
V. Celorrio, D. Tiwari, D. J. Fermín
Publisher: The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.6b04781 article-journal
Themes: Energy (2016)
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Title: Graphitic Carbon Nitride Supported Catalysts for Polymer Electrolyte Fuel Cells Year: 2014
Authors (8):
N. Mansor, A. B. Jorge, F. Corà, C. Gibbs, R. Jervis, P. F. McMillan, X. Wang, D. J. L. .Brett
Publisher: The Journal of Physical Chemistry C
DOI: 10.1021/jp412501j article-journal
Themes: Energy (2014)
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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: Extracting structural information of Au colloids at ultra-dilute concentrations: identification of growth during nanoparticle immobilization Year: 2019
Authors (11):
N. Abdullah, M. Briceno de Gutierrez, C. R. A. .Catlow, P. Collier, D. Decarolis, N. Dimitratos, S. Hayama, S. M. Rogers, G. F. Tierney, A. Villa, P. P. Wells
Publisher: Nanoscale Advances
DOI: 10.1039/c9na00159j article-journal
Themes: Design (2019)
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