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: Understanding the molecular basis for the controlled design of ruthenium nanoparticles in microporous aluminophosphates Year: 2016
Authors (5):
M. E. Potter, J. M. Purkis, M. Perdjon, P. P. Wells, R. Raja
Publisher: Molecular Systems Design & Engineering
DOI: 10.1039/c6me00061d article-journal
Themes: BAG (2016)
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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: Recent advances in automotive catalysis for NOx emission control by small-pore microporous materials Year: 2015
Authors (5):
A. M. Beale, F. Gao, I. Lezcano‐Gonzalez, C. H. . F. .Peden, J. Szanyi
Publisher: Chemical Society Reviews
DOI: 10.1039/c5cs00108k journal-article
Themes: Design (2015)
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Title: XAS/DRIFTS/MS spectroscopy for time-resolved operando study of integrated carbon capture and utilisation process Year: 2022
Authors (10):
H. Sun, C. Wang, S. Sun, A. T. Lopez, Y. Wang, J. Zeng, Z. Liu, Z. Yan, C. M. A. .Parlett, C. Wu
Publisher: Separation and Purification Technology
DOI: 10.1016/j.seppur.2022.121622 journal-article
Themes: BAG (2022)
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