1.

Multi-task Bayesian Optimization of Chemical Reactions

K. Felton, D. Wigh, A. Lapkin

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ChemRxiv, 2021

DOI:10.26434/chemrxiv.13250216

2.

Summit: Benchmarking Machine Learning for Reaction Optimisation

K. Felton, J. Rittig, A. Lapkin 

Chemistry Methods, 2021

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DOI: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

DOI:10.1021/acs.jcim.0c01322

4.

Active Learning Training Strategy for Predicting O Adsorption Free Energy on Perovskite Catalysts using Inexpensive Catalyst Features

S. Shambhawi, G. Csányi, A. Lapkin

Chemistry Methods, 2021

DOI:10.1002/cmtd.202100035

5.

Investigating CO2 Methanation on Ni and Ru: DFT Assisted Microkinetic Analysis

O. Mohan, S. Shambhawi, R. Xu, A. Lapkin, SH. Mushrif

ChemCatChem, 2021

DOI: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

JOC, 2021

DOI:10.1021/acs.joc.1c01621

7.

Modular Photocatalytic Synthesis of α-Trialkyl-α-Tertiary Amines

JH. Blackwell, GR. Harris, MA. Smith, MJ. Gaunt

JACS, 2021

DOI: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

JACS, 2021

DOI:10.1021/jacs.1c09445