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: Direct air capture: process technology, techno-economic and socio-political challenges Year: 2022
Authors (6):
M. Erans, E. S. Sanz-Pérez, D. P. Hanak, Z. Clulow, D. M. Reiner, G. A. Mutch
Publisher: Energy & Environmental Science
DOI: 10.1039/d1ee03523a journal-article
Themes: Circular Economy (2022)
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