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: Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors Year: 2020
Authors (3):
F. Morteo-Flores, J. Engel, A. Roldan
Publisher: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
DOI: 10.1098/rsta.2020.0056 article-journal
Themes: Design (2020)
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Title: Catalysts for CO2/epoxide ring-opening copolymerization Year: 2016
Authors (3):
G. Trott, P. K. Saini, C. K. Williams
Publisher: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
DOI: 10.1098/rsta.2015.0085 article-journal
Themes: Transformations (2016)
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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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Title: Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible Year: 2020
Authors (2):
K. Zinovjev, M. W. van der Kamp
Publisher: Bioinformatics
DOI: 10.1093/bioinformatics/btaa643 article-journal
Themes: Biocatalysis (2020)
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Title: Influence of catalyst pore network structure on the hysteresis of multiphase reactions Year: 2016
Authors (5):
G. Ye, X. Zhou, J. Zhou, W. Yuan, M. -O. Coppens
Publisher: AIChE Journal
DOI: 10.1002/aic.15415 article-journal
Themes: Design (2016)
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Title: Methanol diffusion and dynamics in zeolite H-ZSM-5 probed by quasi-elastic neutron scattering and classical molecular dynamics simulations Year: 2023
Authors (5):
S. K. Matam, I. P. Silverwood, L. Boudjema, A. J. O'Malley, C. R. A. .Catlow
Publisher: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
DOI: 10.1098/rsta.2022.0335 journal-article
Themes: New Catalysts (2023)
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Title: Methanol photo-reforming with water on pure titania for hydrogen production Year: 2020
Authors (2):
M. Bowker, W. Jones
Publisher: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
DOI: 10.1098/rsta.2020.0058 article-journal
Themes: Environment (2020)
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Title: Modern Developments in Catalysis (Volume 2) Year: 2023
Authors (9):
G. J. Hutchings, M. G. Davidson, C. R. A. .Catlow, C. Hardacre, N. J. Turner, C. K. Williams, A. J. Mulholland, J. B. M. .Goodall, C. Mitchell
Publisher: World Scientific Europe
DOI: 10.1142/q0354 edited-book
Themes: Core (2023)
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Title: Octane isomer dynamics in H-ZSM-5 as a function of Si/Al ratio: a quasi-elastic neutron scattering study Year: 2020
Authors (6):
A. J. O'Malley, V. García-Sakai, N. Dimitratos, W. Jones, C. R. A. .Catlow, S. F. Parker
Publisher: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
DOI: 10.1098/rsta.2020.0063 article-journal
Themes: Circular Economy (2020)
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