Prediction of intramolecular polarization of aromatic amino acids using kriging machine learning TL Fletcher, SJ Davie, PLA Popelier Journal of chemical theory and computation 10 (9), 3708-3719, 2014 | 40 | 2014 |

Optimization algorithms in optimal predictions of atomistic properties by kriging N Di Pasquale, SJ Davie, PLA Popelier Journal of chemical theory and computation 12 (4), 1499-1513, 2016 | 24 | 2016 |

FEREBUS: highly parallelized engine for kriging training N Di Pasquale, M Bane, SJ Davie, PLA Popelier Journal of Computational Chemistry 37 (29), 2606-2616, 2016 | 23 | 2016 |

Geometry optimization with machine trained topological atoms F Zielinski, PI Maxwell, TL Fletcher, SJ Davie, N Di Pasquale, ... Scientific reports 7 (1), 12817, 2017 | 21 | 2017 |

Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer SJ Davie, N Di Pasquale, PLA Popelier Journal of computational chemistry 37 (27), 2409-2422, 2016 | 14 | 2016 |

Cost–effective variational active entity resolution A Bogatu, NW Paton, M Douthwaite, S Davie, A Freitas 2021 IEEE 37th International Conference on Data Engineering (ICDE), 1272-1283, 2021 | 10 | 2021 |

The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature SJ Davie, PI Maxwell, PLA Popelier Physical Chemistry Chemical Physics 19 (31), 20941-20948, 2017 | 9 | 2017 |

Applicability of optimal protocols and the Jarzynski equality SJ Davie, OG Jepps, L Rondoni, JC Reid, DJ Searles Physica Scripta 89 (4), 048002, 2014 | 9 | 2014 |

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions N Di Pasquale, SJ Davie, PLA Popelier The Journal of chemical physics 148 (24), 2018 | 8 | 2018 |

Kriging atomic properties with a variable number of inputs SJ Davie, N Di Pasquale, PLA Popelier The Journal of chemical physics 145 (10), 2016 | 8 | 2016 |

The free energy of expansion and contraction: Treatment of arbitrary systems using the Jarzynski equality SJ Davie, JC Reid, DJ Searles The Journal of Chemical Physics 136 (17), 2012 | 6 | 2012 |

Free Energy Calculations with Reduced Potential Cutoff Radii SJ Davie, JC Reid, DJ Searles Journal of Chemical Theory and Computation 9 (4), 2083-2089, 2013 | 1 | 2013 |

Transferable Atoms: The Topological Energy Partitioning (TEP) Perspective P Maxwell, S Davie, PLA Popelier Theoretical Chemistry Group Graduate Student Meeting, 2015 | | 2015 |

Optimal protocols and the Jarzynski equality SJ Davie, OG Jepps, L Rondoni, JC Reid, DJ Searles arXiv preprint arXiv:1311.3018, 2013 | | 2013 |

Relative Free Energies from Non-Equilibrium Simulations: Application to Changes in Density SJ Davie | | 2013 |