Title: Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5 Year: 2019
Authors (4):
S. A. F. .Nastase, A. J. O'Malley, C. R. A. .Catlow, A. J. Logsdail
Publisher: Physical Chemistry Chemical Physics
DOI: 10.1039/c8cp06736h article-journal
Themes: Design (2018)
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Title: Pd local structure and size correlations to the activity of Pd/TiO2 for photocatalytic reforming of methanol Year: 2019
Authors (6):
N. Abdullah, H. Bahruji, S. M. Rogers, P. P. Wells, C. R. A. .Catlow, M. Bowker
Publisher: Physical Chemistry Chemical Physics
DOI: 10.1039/c9cp00826h article-journal
Themes: Design (2019), Environment (2019), BAG (2019)
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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: Observation of visible light activated photocatalytic degradation of stearic acid on thin films of tantalum oxynitride synthesized by aerosol assisted chemical vapour deposition Year: 2019
Authors (4):
V. Celorrio, S. D. Cosham, G. Hyett, A. N. Kulak
Publisher: Dalton Transactions
DOI: 10.1039/c8dt04638g article-journal
Themes: Collaborations (2019), BAG (2019)
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Title: Synthesis, characterisation and water–gas shift activity of nano-particulate mixed-metal (Al, Ti) cobalt oxides Year: 2019
Authors (10):
C. R. A. .Catlow, M. Claeys, N. Fischer, E. K. Gibson, N. T. J. .Luchters, W. Marquart, J. H. Neethling, E. J. Olivier, S. J. Roberts, M. Wolf
Publisher: Dalton Transactions
DOI: 10.1039/c9dt01634a article-journal
Themes: Collaborations (2019)
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Title: Nanoporous Carbon: Liquid-Free Synthesis and Geometry-Dependent Catalytic Performance Year: 2019
Authors (16):
D. J. L. .Brett, J. Feng, G. He, Q. He, L. Kang, S. øR. Kegnaes, J. Knossalla, J. Mielby, Y. Qin, F. Schüth, A. -C. Swertz, B. Wang, F. R. Wang, Q. Wang, J. Xie, R. Xu
Publisher: ACS Nano
DOI: 10.1021/acsnano.8b09399 article-journal
Themes: Collaborations (2019), BAG (2019)
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Title: Applications of boroxide ligands in supporting small molecule activation by U(iii) and U(iv) complexes Year: 2019
Authors (6):
P. L. Arnold, L. Puig-Urrea, J. A. L. .Wells, D. Yuan, F. L. Cruickshank, R. D. Young
Publisher: Dalton Transactions
DOI: 10.1039/c8dt05051a article-journal
Themes: Transformations (2019)
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Title: An experimental and computational IR and hybrid DFT-D3 study of the conformations of l-lactic and acrylic acid: new insight into the dehydration mechanism of lactic acid to acrylic acid Year: 2019
Authors (2):
C. D. Zeinalipour-Yazdi, C. R. A. .Catlow
Publisher: Physical Chemistry Chemical Physics
DOI: 10.1039/c9cp02968k article-journal
Themes: Design (2019)
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Title: Promotion Mechanisms of Au Supported on TiO2 in Thermal- and Photocatalytic Glycerol Conversion Year: 2019
Authors (14):
Y. Shen, A. Mamakhel, X. Liu, T. W. Hansen, T. Tabanelli, D. Bonincontro, B. B. Iversen, L. Prati, Y. Li, J. W. . (H. )Niemantsverdriet, G. J. Hutchings, N. Dimitratos, A. Villa, R. Su
Publisher: The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.9b05475 article-journal
Themes: Design (2019)
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Title: Polynuclear alkoxy–zinc complexes of bowl-shaped macrocycles and their use in the copolymerisation of cyclohexene oxide and CO2 Year: 2019
Authors (5):
J. R. Pankhurst, S. Paul, Y. Zhu, C. K. Williams, J. B. Love
Publisher: Dalton Transactions
DOI: 10.1039/c9dt00595a journal-article
Themes: Transformations (2019)
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