Improved grid‐based algorithm for Bader charge allocation E Sanville, SD Kenny, R Smith, G Henkelman Journal of computational chemistry 28 (5), 899-908, 2007 | 3071 | 2007 |

Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions LM Fraser, WMC Foulkes, G Rajagopal, RJ Needs, SD Kenny, ... Physical Review B 53 (4), 1814, 1996 | 238 | 1996 |

Transferable atomic-type orbital basis sets for solids SD Kenny, AP Horsfield, H Fujitani Physical Review B 62 (8), 4899, 2000 | 164 | 2000 |

Defect generation and pileup of atoms during nanoindentation of Fe single crystals R Smith, D Christopher, SD Kenny, A Richter, B Wolf Physical Review B 67 (24), 245405, 2003 | 141 | 2003 |

Variational and diffusion quantum Monte Carlo calculations at nonzero wave vectors: Theory and application to diamond-structure germanium G Rajagopal, RJ Needs, A James, SD Kenny, WMC Foulkes Physical Review B 51 (16), 10591, 1995 | 121 | 1995 |

Quantum Monte Carlo calculations for solids using special k points methods G Rajagopal, RJ Needs, S Kenny, WMC Foulkes, A James Physical review letters 73 (14), 1959, 1994 | 107 | 1994 |

Scaling relations for implantation of size-selected Au, Ag, and Si clusters into graphite S Pratontep, P Preece, C Xirouchaki, RE Palmer, CF Sanz-Navarro, ... Physical review letters 90 (5), 055503, 2003 | 93 | 2003 |

Atomistic simulations of structural transformations of silicon surfaces under nanoindentation CF Sanz-Navarro, SD Kenny, R Smith Nanotechnology 15 (5), 692, 2004 | 91 | 2004 |

Molecular dynamic simulations of nanoscratching of silver (100) D Mulliah, SD Kenny, R Smith, CF Sanz-Navarro Nanotechnology 15 (3), 243, 2003 | 86 | 2003 |

Optimized wave functions for quantum Monte Carlo studies of atoms and solids AJ Williamson, SD Kenny, G Rajagopal, AJ James, RJ Needs, LM Fraser, ... Physical Review B 53 (15), 9640, 1996 | 84 | 1996 |

Modeling of stick-slip phenomena using molecular dynamics D Mulliah, SD Kenny, R Smith Physical Review B 69 (20), 205407, 2004 | 83 | 2004 |

Modeling the pinning of Au and Ni clusters on graphite R Smith, C Nock, SD Kenny, JJ Belbruno, M Di Vece, S Palomba, ... Physical Review B 73 (12), 125429, 2006 | 65 | 2006 |

Atomistic modelling of ploughing friction in silver, iron and silicon D Mulliah, SD Kenny, E McGee, R Smith, A Richter, B Wolf Nanotechnology 17 (8), 1807, 2006 | 60 | 2006 |

Silicon potentials investigated using density functional theory fitted neural networks E Sanville, A Bholoa, R Smith, SD Kenny Journal of Physics: Condensed Matter 20 (28), 285219, 2008 | 57 | 2008 |

A new approach to potential fitting using neural networks A Bholoa, SD Kenny, R Smith Nuclear instruments and methods in physics research section B: Beam …, 2007 | 54 | 2007 |

Nanoscratching of silver (100) with a diamond tip D Mulliah, D Christopher, SD Kenny, R Smith Nuclear Instruments and Methods in Physics Research Section B: Beam …, 2003 | 51 | 2003 |

Gold adatoms and dimers on relaxed graphite surfaces GM Wang, JJ BelBruno, SD Kenny, R Smith Physical Review B 69 (19), 195412, 2004 | 50 | 2004 |

Relativistic corrections to atomic energies from quantum Monte Carlo calculations SD Kenny, G Rajagopal, RJ Needs Physical Review A 51 (3), 1898, 1995 | 49 | 1995 |

Interaction of silver adatoms and dimers with graphite surfaces GM Wang, JJ BelBruno, SD Kenny, R Smith Surface science 541 (1-3), 91-100, 2003 | 47 | 2003 |

*Ab initio* study of point defects in magnesium oxideCA Gilbert, SD Kenny, R Smith, E Sanville Physical Review B 76 (18), 184103, 2007 | 43 | 2007 |