Title: Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg‐White Lysozyme Year: 2018
Authors (4):
M. A. L. .Limb, R. Suardíaz, I. M. Grant, A. J. Mulholland
Publisher: Chemistry - A European Journal
DOI: 10.1002/chem.201805250 article-journal
Themes: Biocatalysis (2018)
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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: 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: The Role of Mg(OH)2 in the So-Called “Base-Free” Oxidation of Glycerol with AuPd Catalysts Year: 2018
Authors (8):
J. Fu, Q. He, P. J. Miedziak, G. L. Brett, X. Huang, S. Pattisson, M. Douthwaite, G. J. Hutchings
Publisher: Chemistry - A European Journal
DOI: 10.1002/chem.201704151 article-journal
Themes: Environment (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: Adsorption of formate species on Cu(h,k,l) low index surfaces Year: 2016
Authors (8):
A. Chutia, I. P. Silverwood, M. R. Farrow, D. O. Scanlon, P. P. Wells, M. Bowker, S. F. Parker, C. R. A. .Catlow
Publisher: Surface Science
DOI: 10.1016/j.susc.2016.05.002 article-journal
Themes: Design (2016)
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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: Pd segregation to the surface of Au on Pd(111) and on Pd/TiO 2 (110) Year: 2017
Authors (3):
R. Sharpe, J. Counsell, M. Bowker
Publisher: Surface Science
DOI: 10.1016/j.susc.2016.10.005 article-journal
Themes: Energy (2017)
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Title: Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 Using Ni−NHC Complexes: A DFT Study Year: 2017
Authors (5):
M. Delarmelina, E. Marelli, J. W. de M. Carneiro, S. P. Nolan, M. Bühl
Publisher: Chemistry - A European Journal
DOI: 10.1002/chem.201703567 article-journal
Themes: Energy (2017), Environment (2017)
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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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