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SynTech CDT Publications 2021
1.
Multi-task Bayesian Optimization of Chemical Reactions
K. Felton, D. Wigh, A. Lapkin
ChemRxiv, 2021, (10.26434/chemrxiv.13250216.v2)
2.
Summit: Benchmarking Machine Learning for Reaction Optimisation
K. Felton, J. Rittig, A. Lapkin
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Chemistry Methods, 2021, 1, 2, 116-122 (10.1002/cmtd.202000051)
3.
Automated Calibration of a Poly (oxymethylene) Dimethyl Ether Oxidation Mechanism Using Knowledge-Graph Technology
J. Bai, R. Geeson, F. Farazi, S. Mosbach, J. Akroyd, EJ. Bringley, M. Kraft
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JCIM, 2021, ISSN 1473 – 4273 (10.1021/acs.jcim.0c01322)
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5.
Investigating CO2 Methanation on Ni and Ru: DFT Assisted Microkinetic Analysis
O. Mohan, S. Shambhawi, R. Xu, A. Lapkin, SH. Mushrif
ChemCatChem, 2021, 13, 10, 2420-2433 (10.1002/cctc.202100073)
6.
Photoredox-Catalyzed Dehydrogenative Csp3–Csp2 Cross-Coupling of Alkylarenes to Aldehydes in Flow​
O. Griffiths, H. Esteves, Y. Chen, K. Sowa, O. May, P. Morse, D. Blakemore, S. Ley
J. Org. Chem. 2021, 86, 19, 13559–13571 (10.1021/acs.joc.1c01621)
7.
Modular Photocatalytic Synthesis of α-Trialkyl-α-Tertiary Amines
JH. Blackwell, GR. Harris, MA. Smith, MJ. Gaunt
J. Am. Chem. Soc. 2021,143, 15946 (10.1021/jacs.1c07402)
8.
Thiol-Mediated α-Amino Radical Formation via Visible-Light-Activated Ion-Pair Charge-Transfer Complexes
K. Kohara, A. Trowbridge, MA. Smith, MJ. Gaunt
J. Am. Chem. Soc. 2021, 143, 19268 (10.1021/jacs.1c09445)
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