Title: Recognizing the best catalyst for a reaction Year: 2023
Authors (7):
A. Lazaridou, L. R. Smith, S. Pattisson, N. F. Dummer, J. J. Smit, P. Johnston, G. J. Hutchings
Publisher: Nature Reviews Chemistry
DOI: 10.1038/s41570-023-00470-5 journal-article
Themes: Collaborations (2023), Core (2023)
|
Title: Combining quasielastic neutron scattering and molecular dynamics to study methane motions in ZSM-5 Year: 2022
Authors (9):
A. P. Hawkins, A. Zachariou, I. P. Silverwood, C. Yong, P. Collier, I. Todorov, R. F. Howe, S. F. Parker, D. Lennon
Publisher: The Journal of Chemical Physics Facebook
DOI: 10.1063/5.0123434 journal-article
Themes: Collaborations (2022), Design (2022)
|
Title: The Detection of Monoclinic Zirconia and Non-Uniform 3D Crystallographic Strain in a Re-Oxidized Ni-YSZ Solid Oxide Fuel Cell Anode" Year: 2020
Authors (10):
T. M. M. .Heenan, A. Vamvakeros, C. Tan, D. P. Finegan, S. R. Daemi, S. D. M. .Jacques, A. M. Beale, M. Di Michiel, D. J. L. .Brett, P. R. Shearing
Publisher: Crystals
DOI: 10.3390/cryst10100941 article-journal
Themes: Core (2021)
|
Title: Enhancing Hydrogen Evolution Electrocatalytic Performance in Neutral Media via Nitrogen and Iron Phosphide Interactions Year: 2021
Authors (11):
S. Zhao, R. Xie, L. Kang, M. Yang, X. He, W. Li, F. R. Wang, D. J. L. .Brett, G. He, G. Chai, I. P. Parkin
Publisher: Small Science
DOI: 10.1002/smsc.202100032 article-journal
Themes: BAG (2021)
|
Title: Combined Experimental and Theoretical Study of the Competitive Absorption of CO2 and NO2 by a Superbase Ionic Liquid Year: 2021
Authors (8):
A. J. Greer, S. F. . R. Taylor, H. Daly, M. G. Quesne, N. H. de Leeuw, C. R. A. .Catlow, J. Jacquemin, C. Hardacre
Publisher: ACS Sustainable Chemistry & Engineering
DOI: 10.1021/acssuschemeng.1c01451 journal-article
Themes: New Catalysts (2021), Water-Energy (2021)
|
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)
|
Title: The role of Zn in the sustainable one-pot synthesis of dimethyl carbonate from carbon dioxide, methanol and propylene oxide Year: 2021
Authors (4):
M. Liu, M. Konstantinova, L. Negahdar, J. McGregor
Publisher: Chemical Engineering Science
DOI: 10.1016/j.ces.2020.116267 journal-article
Themes: New Catalysts (2021)
|
Title: DLSR: a solution to the parallax artefact in X-ray diffraction computed tomography data Year: 2020
Authors (14):
A. Vamvakeros, A. A. Coelho, D. Matras, H. Dong, Y. Odarchenko, S. W. T. .Price, K. T. Butler, O. Gutowski, A. ‐C. Dippel, M. Zimmermann, I. Martens, J. Drnec, A. M. Beale, S. D. M. .Jacques
Publisher: Journal of Applied Crystallography
DOI: 10.1107/s1600576720013576 journal-article
Themes: Core (2020)
|
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)
|
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)
|