Title: Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants Year: 2017
Authors (4):
W. Beker, M. W. van der Kamp, A. J. Mulholland, W. A. Sokalski
Publisher: Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b01131 article-journal
Themes: Biocatalysis (2017)
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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: Mechanistic Aspects of Hydrodeoxygenation of p-Methylguaiacol over Rh/Silica and Pt/Silica Year: 2018
Authors (7):
F. P. Bouxin, X. Zhang, I. N. Kings, A. F. Lee, M. J. .H. .Simmons, K. Wilson, S. D. Jackson
Publisher: Organic Process Research & Development
DOI: 10.1021/acs.oprd.8b00211 article-journal
Themes: Energy (2018)
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Title: Improving Photocatalytic Energy Conversion via NAD(P)H Year: 2020
Authors (5):
W. Jones, J. W. H. .Burnett, J. Shi, R. F. Howe, X. Wang
Publisher: Joule
DOI: 10.1016/j.joule.2020.07.024 journal-article
Themes: Water-Energy (2020)
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Title: Evolution of dynamical networks enhances catalysis in a designer enzyme Year: 2021
Authors (6):
H. A. Bunzel, J. L. . R. Anderson, D. Hilvert, V. L. Arcus, M. W. van der Kamp, A. J. Mulholland
Publisher: Nature Chemistry
DOI: 10.1038/s41557-021-00763-6 journal-article
Themes: Biocatalysis (2021)
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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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Title: Low‐Temperature Exsolution of Ni–Ru Bimetallic Nanoparticles from A‐Site Deficient Double Perovskites Year: 2022
Authors (7):
J. Guo, R. Cai, E. Cali, G. E. Wilson, G. Kerherve, S. J. Haigh, S. J. Skinner
Publisher: Small
DOI: 10.1002/smll.202107020 journal-article
Themes: Circular Economy (2022)
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Title: Using the Colloidal Method to Prepare Au Catalysts for the Alkylation of Aniline by Benzyl Alcohol Year: 2023
Authors (6):
L. V. Hare, F. Parveen, J. Cookson, P. R. Ellis, K. Hellgardt, K. K. (M. )Hii
Publisher: International Journal of Molecular Sciences
DOI: 10.3390/ijms241914779 journal-article
Themes: Circular Economy (2023)
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Title: Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design Year: 2016
Authors (5):
A. L. Gould, K. Rossi, C. R. A. .Catlow, F. Baletto, A. J. Logsdail
Publisher: The Journal of Physical Chemistry Letters
DOI: 10.1021/acs.jpclett.6b02181 journal-article
Themes: Design (2016)
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Title: Methanol-to-Olefins Studied by UV Raman Spectroscopy as Compared to Visible Wavelength: Capitalization on Resonance Enhancement Year: 2024
Authors (6):
E. Campbell, I. V. Sazanovich, M. Towrie, M. J. Watson, I. Lezcano‐Gonzalez, A. M. Beale
Publisher: The Journal of Physical Chemistry Letters
DOI: 10.1021/acs.jpclett.4c00865 journal-article
Themes: New Catalysts (2024)
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