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: 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: 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: 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: Cycling Rate‐Induced Spatially‐Resolved Heterogeneities in Commercial Cylindrical Li‐Ion Batteries Year: 2021
Authors (15):
A. Vamvakeros, D. Matras, T. E. Ashton, A. A. Coelho, H. Dong, D. Bauer, Y. Odarchenko, S. W. T. .Price, K. T. Butler, O. Gutowski, A. ‐C. Dippel, M. von Zimmerman, J. A. Darr, S. D. M. .Jacques, A. M. Beale
Publisher: Small Methods
DOI: 10.1002/smtd.202100512 journal-article
Themes: Core (2021)
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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 Chemical Imaging Methods for Application to the Study of Methane Upgrade Processes Year: 2019
Authors (1):
D. Matras
Publisher: Doctoral Thesis
DOI: phd-thesis
Themes: Theses (2019)
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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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Title: Diffusion, reactivity and structural change in microporous materials Year: 2021
Authors (1):
A. Zachariou
Publisher: Doctoral Thesis
DOI: 10.5525/gla.thesis.82282 phd-thesis
Themes: Theses (2021)
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