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: Borylated N‐Heterocyclic Carbenes: Rearrangement and Chemical Trapping Year: 2019
Authors (9):
L. Kristinsdóttir, P. Vasko, H. Niu, E. L. Kolychev, J. Campos, M. ÁN. Fuentes, J. Hicks, A. L. Thompson, S. Aldridge
Publisher: Chemistry – A European Journal
DOI: 10.1002/chem.201804808 journal-article
Themes: Transformations (2019)
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Title: Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study Year: 2022
Authors (6):
F. Silveri, M. G. Quesne, F. Viñes, F. Illas, C. R. A. .Catlow, N. H. de Leeuw
Publisher: The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.1c10180 journal-article
Themes: New Catalysts (2022)
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Title: Chemical imaging of the sulfur-induced deactivation of Cu/ZnO catalyst bodies Year: 2014
Authors (11):
A. M. Beale, E. K. Gibson, M. G. O’Brien, S. D. M. .Jacques, R. J. Cernik, M. Di Michiel, P. D. Cobden, ÖZ. Pirgon-Galin, L. V. D. Water, M. J. Watson, B. M. Weckhuysen
Publisher: Journal of Catalysis
DOI: 10.1016/j.jcat.2014.04.007 article-journal
Themes: Design (2014)
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Title: Combined spatially resolved operando spectroscopy: New insights into kinetic oscillations of CO oxidation on Pd/γ-Al2O3 Year: 2019
Authors (14):
E. K. Dann, E. K. Gibson, C. R. A. .Catlow, V. Celorrio, P. Collier, T. Eralp Erden, M. Amboage, C. Hardacre, C. E. Stere, A. B. Kroner, A. Raj, S. M. Rogers, A. Goguet, P. P. Wells
Publisher: Journal of Catalysis
DOI: 10.1016/j.jcat.2019.03.037 article-journal
Themes: Design (2019)
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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: Designing metal nanoparticles for catalysis Year: 2017
Authors (1):
S. M. Rogers
Publisher: UCL Discovery
DOI: phd-thesis
Themes: BAG (2017), Theses (2017)
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Title: Determination of the Nature of the Cu Coordination Complexes Formed in the Presence of NO and NH3 within SSZ-13 Year: 2015
Authors (8):
I. Lezcano‐Gonzalez, D. S. Wragg, W. A. Slawinski, K. Hemelsoet, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, A. M. Beale
Publisher: The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.5b06875 journal-article
Themes: Design (2015)
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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: Diffusion of Isobutane in Silicalite: A Neutron Spin–Echo and Molecular Dynamics Simulation Study Year: 2015
Authors (4):
A. J. O'Malley, C. R. A. .Catlow, M. Monkenbusch, H. Jobic
Publisher: The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.5b08048 journal-article
Themes: Design (2015)
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